Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040270/Gau-14766.inp" -scrdir="/home/scan-user-1/run/10040270/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14771. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.436309.cx1/rwf ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.47267 -2.87781 0. C -2.09987 -2.87781 0. C -1.37793 -1.65269 0. C -2.0958 -0.42883 0.00037 C -3.51722 -0.4582 0.00052 C -4.18872 -1.65617 0.00023 H 0.59114 -2.57766 -0.00024 H -4.0334 -3.82416 -0.00008 H -1.53508 -3.82214 -0.00023 C -0.10599 -1.79828 -0.13434 C -1.16779 0.90306 0.02621 H -4.06446 0.49626 0.00061 H -5.28836 -1.68254 0.00034 S 1.22277 -0.04503 -0.09276 H -1.92194 1.71439 0.00074 H -1.15084 0.61372 -1.06132 H -0.56858 -2.04441 -1.0164 O 0.59429 1.823 0.24707 O 3.11468 0.24365 -0.16771 Add virtual bond connecting atoms O18 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,8) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,9) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,10) 1.2873 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.6235 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,12) 1.1002 estimate D2E/DX2 ! ! R12 R(6,13) 1.1 estimate D2E/DX2 ! ! R13 R(7,10) 1.0542 estimate D2E/DX2 ! ! R14 R(10,17) 1.026 estimate D2E/DX2 ! ! R15 R(11,15) 1.108 estimate D2E/DX2 ! ! R16 R(11,16) 1.1255 estimate D2E/DX2 ! ! R17 R(11,18) 2.0 estimate D2E/DX2 ! ! R18 R(14,18) 2.0 estimate D2E/DX2 ! ! R19 R(14,19) 1.9153 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,8) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,9) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,10) 113.841 estimate D2E/DX2 ! ! A9 A(4,3,10) 126.6912 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 114.7354 estimate D2E/DX2 ! ! A12 A(5,4,11) 126.0458 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,12) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.6457 estimate D2E/DX2 ! ! A19 A(3,10,7) 136.3635 estimate D2E/DX2 ! ! A20 A(3,10,17) 70.8127 estimate D2E/DX2 ! ! A21 A(7,10,17) 103.3066 estimate D2E/DX2 ! ! A22 A(4,11,15) 102.1983 estimate D2E/DX2 ! ! A23 A(4,11,16) 77.4279 estimate D2E/DX2 ! ! A24 A(4,11,18) 151.9714 estimate D2E/DX2 ! ! A25 A(15,11,16) 100.1531 estimate D2E/DX2 ! ! A26 A(15,11,18) 105.3907 estimate D2E/DX2 ! ! A27 A(16,11,18) 102.2209 estimate D2E/DX2 ! ! A28 A(18,14,19) 100.1528 estimate D2E/DX2 ! ! A29 A(11,18,14) 80.1235 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9971 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.9936 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -173.4485 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 6.538 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 178.9944 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 172.5319 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -8.4642 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -19.8388 estimate D2E/DX2 ! ! D18 D(2,3,10,17) 69.4845 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 167.2848 estimate D2E/DX2 ! ! D20 D(4,3,10,17) -103.3919 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -179.9878 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -178.8851 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 1.1311 estimate D2E/DX2 ! ! D25 D(3,4,11,15) 178.8585 estimate D2E/DX2 ! ! D26 D(3,4,11,16) 81.009 estimate D2E/DX2 ! ! D27 D(3,4,11,18) -11.4331 estimate D2E/DX2 ! ! D28 D(5,4,11,15) -2.2168 estimate D2E/DX2 ! ! D29 D(5,4,11,16) -100.0663 estimate D2E/DX2 ! ! D30 D(5,4,11,18) 167.4917 estimate D2E/DX2 ! ! D31 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D32 D(4,5,6,13) -179.999 estimate D2E/DX2 ! ! D33 D(12,5,6,1) 179.9938 estimate D2E/DX2 ! ! D34 D(12,5,6,13) -0.0156 estimate D2E/DX2 ! ! D35 D(4,11,18,14) 18.927 estimate D2E/DX2 ! ! D36 D(15,11,18,14) -171.508 estimate D2E/DX2 ! ! D37 D(16,11,18,14) -67.2258 estimate D2E/DX2 ! ! D38 D(19,14,18,11) 174.6549 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.472669 -2.877813 0.000000 2 6 0 -2.099868 -2.877813 0.000000 3 6 0 -1.377930 -1.652692 0.000000 4 6 0 -2.095800 -0.428826 0.000370 5 6 0 -3.517216 -0.458199 0.000524 6 6 0 -4.188721 -1.656174 0.000234 7 1 0 0.591143 -2.577657 -0.000243 8 1 0 -4.033400 -3.824159 -0.000080 9 1 0 -1.535079 -3.822135 -0.000228 10 6 0 -0.105990 -1.798283 -0.134341 11 6 0 -1.167791 0.903060 0.026212 12 1 0 -4.064457 0.496257 0.000606 13 1 0 -5.288358 -1.682541 0.000336 14 16 0 1.222768 -0.045029 -0.092761 15 1 0 -1.921937 1.714389 0.000738 16 1 0 -1.150839 0.613724 -1.061322 17 1 0 -0.568577 -2.044410 -1.016395 18 8 0 0.594291 1.823000 0.247070 19 8 0 3.114677 0.243653 -0.167714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 4.074882 2.707699 2.175502 3.440514 4.622847 8 H 1.099995 2.152700 3.430275 3.909294 3.405310 9 H 2.155458 1.100332 2.175127 3.439325 3.904476 10 C 3.538073 2.271339 1.287274 2.419277 3.667488 11 C 4.428109 3.894157 2.564511 1.623512 2.715416 12 H 3.425575 3.904351 3.440263 2.175176 1.100209 13 H 2.173799 3.405164 3.910542 3.429902 2.153127 14 S 5.484560 4.367285 3.058891 3.341985 4.758871 15 H 4.846967 4.595648 3.410745 2.150256 2.695376 16 H 4.325290 3.770663 2.512891 1.762684 2.806471 17 H 3.187690 2.018037 1.357039 2.444654 3.499237 18 O 6.220840 5.423761 4.003890 3.516841 4.708412 19 O 7.291420 6.079733 4.879320 5.256381 6.671049 6 7 8 9 10 6 C 0.000000 7 H 4.867877 0.000000 8 H 2.173542 4.789589 0.000000 9 H 3.425376 2.463645 2.498322 0.000000 10 C 4.087419 1.054231 4.421171 2.481181 0.000000 11 C 3.959340 3.899993 5.528020 4.739522 2.906966 12 H 2.156015 5.578849 4.320528 5.004624 4.577399 13 H 1.099953 5.947249 2.482226 4.320297 5.185409 14 S 5.647003 2.611842 6.474389 4.677693 2.200278 15 H 4.061897 4.973654 5.927376 5.550024 3.956611 16 H 3.938028 3.787520 5.397240 4.577162 2.787253 17 H 3.780172 1.631524 4.025593 2.264294 1.025955 18 O 5.919694 4.407603 7.305273 6.038454 3.708039 19 O 7.548322 3.788939 8.226190 6.178909 3.813569 11 12 13 14 15 11 C 0.000000 12 H 2.925204 0.000000 13 H 4.864676 2.499019 0.000000 14 S 2.574451 5.315680 6.714527 0.000000 15 H 1.107989 2.464596 4.782460 3.604644 0.000000 16 H 1.125492 3.103330 4.849641 2.646899 1.712900 17 H 3.183342 4.439646 4.841593 2.838933 4.122464 18 O 2.000000 4.850250 6.852390 2.000000 2.530589 19 O 4.337275 7.185548 8.622613 1.915274 5.249659 16 17 18 19 16 H 0.000000 17 H 2.721530 0.000000 18 O 2.493936 4.231485 0.000000 19 O 4.373799 4.418354 3.003120 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287192 -0.865749 -0.059402 2 6 0 2.046639 -1.452233 -0.099995 3 6 0 0.869696 -0.654809 -0.067809 4 6 0 0.994398 0.756612 0.006528 5 6 0 2.291461 1.337360 0.047121 6 6 0 3.411204 0.542877 0.014919 7 1 0 -0.513653 -2.330957 -0.166209 8 1 0 4.199095 -1.480414 -0.084094 9 1 0 1.940581 -2.545919 -0.157732 10 6 0 -0.218454 -1.336624 0.022373 11 6 0 -0.414269 1.563719 0.011481 12 1 0 2.377321 2.432688 0.104928 13 1 0 4.416198 0.988866 0.046181 14 16 0 -2.169552 -0.319559 0.018172 15 1 0 -0.080359 2.616915 0.094672 16 1 0 -0.314430 1.238596 1.084356 17 1 0 0.297877 -1.407162 0.906122 18 8 0 -2.398715 1.652824 -0.220975 19 8 0 -4.003410 -0.871146 0.049692 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3400945 0.5293678 0.4340444 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 6.211892326607 -1.636029343737 -0.112254258867 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.867586840642 -2.744322650937 -0.188963944240 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.643487205277 -1.237409111961 -0.128139849549 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.879140647633 1.429789746653 0.012336306084 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.330233404450 2.527243217944 0.089046415260 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 6.446241036582 1.025889694411 0.028193059786 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.970663674218 -4.404869498169 -0.314088837067 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.935140480907 -2.797576306052 -0.158915423577 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.667166561900 -4.811089520644 -0.298070748286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.412817318633 -2.525853796602 0.042279223832 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.782855374003 2.954999762176 0.021695430923 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.492485550694 4.597114875357 0.198285001801 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 8.345405093374 1.868686059497 0.087269079262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S14 Shell 14 SPD 6 bf 38 - 46 -4.099859573980 -0.603879165015 0.034339604027 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H15 Shell 15 S 6 bf 47 - 47 -0.151856676343 4.945252714711 0.178903646001 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 48 - 48 -0.594186677518 2.340607907465 2.049135550803 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 0.562905889429 -2.659151451939 1.712322342487 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 -4.532914166953 3.123383811708 -0.417582678085 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -7.565347830032 -1.646227967666 0.093904106181 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 323.5045498640 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.502324759852 A.U. after 30 cycles NFock= 29 Conv=0.84D-08 -V/T= 1.0152 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18021 -1.06302 -0.99882 -0.95199 -0.92669 Alpha occ. eigenvalues -- -0.90652 -0.86193 -0.80905 -0.79326 -0.71778 Alpha occ. eigenvalues -- -0.63753 -0.59842 -0.59487 -0.57697 -0.53964 Alpha occ. eigenvalues -- -0.53784 -0.52130 -0.50471 -0.49485 -0.46510 Alpha occ. eigenvalues -- -0.46307 -0.45046 -0.43878 -0.42616 -0.38085 Alpha occ. eigenvalues -- -0.37483 -0.36899 -0.32915 -0.32430 Alpha virt. eigenvalues -- -0.13135 -0.06881 -0.04840 -0.01687 -0.00334 Alpha virt. eigenvalues -- 0.00447 0.04566 0.07850 0.08187 0.08469 Alpha virt. eigenvalues -- 0.08659 0.09491 0.09914 0.13417 0.14286 Alpha virt. eigenvalues -- 0.15698 0.15933 0.16355 0.16606 0.17920 Alpha virt. eigenvalues -- 0.18285 0.18625 0.19876 0.20035 0.20786 Alpha virt. eigenvalues -- 0.21460 0.21714 0.23458 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18021 -1.06302 -0.99882 -0.95199 -0.92669 1 1 C 1S 0.16069 0.38385 -0.32170 0.13743 -0.10894 2 1PX -0.09158 -0.04990 0.05983 -0.00592 0.02617 3 1PY 0.01666 0.11500 0.03917 -0.01202 0.05040 4 1PZ 0.00417 0.00398 0.00111 -0.00043 0.00296 5 2 C 1S 0.32581 0.13385 -0.32072 0.07717 -0.10923 6 1PX -0.11644 0.16764 -0.07156 0.06052 -0.05073 7 1PY 0.09220 0.10098 -0.01059 -0.00115 -0.00343 8 1PZ 0.02275 -0.00430 -0.00500 0.00009 0.00075 9 3 C 1S 0.56388 -0.11721 0.00599 -0.04655 0.00333 10 1PX -0.03518 0.19052 -0.09325 0.01151 -0.04077 11 1PY -0.06744 0.13985 0.21204 -0.03498 -0.00146 12 1PZ 0.05780 -0.03189 0.00905 -0.00472 0.00615 13 4 C 1S 0.27399 0.19529 0.42511 -0.10161 0.00946 14 1PX 0.00324 0.16872 -0.06827 -0.02900 0.06303 15 1PY -0.13662 0.05717 0.10383 -0.00405 0.00268 16 1PZ 0.01140 -0.00175 0.02784 -0.00125 -0.00258 17 5 C 1S 0.14079 0.42893 0.24368 -0.08900 0.12895 18 1PX -0.03013 0.05174 -0.14144 0.03803 0.02864 19 1PY -0.07500 -0.11798 0.02438 -0.00445 -0.00293 20 1PZ -0.00033 -0.00580 0.00632 -0.00029 -0.00044 21 6 C 1S 0.12237 0.46393 -0.07877 0.03618 0.06788 22 1PX -0.06399 -0.12471 -0.05171 0.02771 -0.02958 23 1PY -0.03163 -0.03766 0.13370 -0.06068 0.07253 24 1PZ -0.00087 -0.00256 0.00745 -0.00291 0.00356 25 7 H 1S 0.13590 -0.11611 -0.03795 0.01213 0.03901 26 8 H 1S 0.03765 0.12432 -0.13151 0.06292 -0.05220 27 9 H 1S 0.11533 0.00583 -0.13599 0.03299 -0.04428 28 10 C 1S 0.41513 -0.29705 -0.03145 0.00592 0.06955 29 1PX 0.19336 -0.07580 -0.04599 -0.04309 -0.01561 30 1PY 0.07390 -0.01552 0.07255 -0.00308 -0.00687 31 1PZ 0.05043 -0.03175 -0.00372 -0.00369 0.00632 32 11 C 1S 0.09416 0.02436 0.43904 0.04463 -0.12796 33 1PX 0.03979 0.03493 0.11940 -0.09423 0.03337 34 1PY -0.04458 0.01528 -0.03326 -0.00469 -0.00658 35 1PZ 0.01809 0.00266 0.07412 0.00018 -0.01656 36 12 H 1S 0.03261 0.14153 0.12034 -0.04038 0.05669 37 13 H 1S 0.02600 0.15060 -0.03138 0.01679 0.03146 38 14 S 1S 0.05850 -0.06754 0.12201 0.43149 0.20941 39 1PX 0.05200 -0.03653 0.02881 -0.10277 -0.14293 40 1PY -0.00943 0.01458 0.04876 0.09630 -0.13204 41 1PZ 0.00195 0.00151 -0.00222 -0.03044 0.00005 42 1D 0 -0.00454 0.00498 -0.00613 -0.02089 -0.01116 43 1D+1 0.00043 0.00009 0.00032 -0.00067 -0.00120 44 1D-1 -0.00026 0.00039 -0.00018 -0.00405 0.00105 45 1D+2 0.00436 -0.00383 -0.00045 -0.00136 0.02533 46 1D-2 -0.00294 0.00396 0.00251 0.00453 0.00842 47 15 H 1S 0.03115 0.02753 0.20746 0.00791 -0.05721 48 16 H 1S 0.07469 0.01096 0.25598 0.02159 -0.06468 49 17 H 1S 0.30166 -0.17641 -0.03918 -0.00714 0.03124 50 18 O 1S 0.00333 -0.01241 0.13850 0.71606 -0.49234 51 1PX 0.00720 -0.00529 0.04621 0.03951 -0.04293 52 1PY -0.00558 0.00707 -0.03293 -0.11795 0.00392 53 1PZ 0.00197 -0.00083 0.01200 0.01410 -0.00520 54 19 O 1S -0.00717 0.00034 0.01015 0.41461 0.74455 55 1PX -0.00036 -0.00491 0.01073 0.10762 0.11288 56 1PY -0.00140 0.00010 0.00598 0.03965 0.02465 57 1PZ 0.00028 0.00001 -0.00033 -0.00638 -0.00448 6 7 8 9 10 O O O O O Eigenvalues -- -0.90652 -0.86193 -0.80905 -0.79326 -0.71778 1 1 C 1S 0.25556 0.25150 -0.03866 -0.08730 -0.26704 2 1PX -0.09211 0.16605 -0.10249 -0.14844 -0.12664 3 1PY -0.17491 0.09933 -0.07708 -0.20436 0.14925 4 1PZ -0.01113 0.00983 -0.00876 -0.00877 0.00084 5 2 C 1S 0.29385 -0.17616 0.09167 0.31890 0.18829 6 1PX 0.14608 0.13513 0.02684 0.01161 -0.27699 7 1PY 0.01762 -0.05165 0.03965 -0.19185 0.02892 8 1PZ -0.00462 0.00717 -0.01051 0.00174 -0.01220 9 3 C 1S 0.00839 -0.19178 0.03174 -0.23246 0.15750 10 1PX 0.13693 -0.22300 0.10754 0.07847 0.20212 11 1PY 0.08781 -0.07873 0.11644 -0.31506 -0.12151 12 1PZ -0.02095 0.02945 -0.03298 0.00336 -0.04328 13 4 C 1S 0.14328 -0.17974 0.11453 -0.17042 -0.23259 14 1PX -0.17356 -0.18989 0.11380 0.10871 -0.14405 15 1PY 0.01116 0.10973 -0.07553 0.32785 -0.12340 16 1PZ 0.01111 0.02671 -0.02281 0.02555 -0.00615 17 5 C 1S -0.32139 -0.12422 0.05320 0.29931 -0.11917 18 1PX -0.18110 0.15290 -0.10647 -0.00491 0.31770 19 1PY 0.00823 0.01814 -0.03135 0.18851 -0.04052 20 1PZ 0.00120 0.00886 -0.00894 0.01392 0.00098 21 6 C 1S -0.29165 0.28365 -0.16643 -0.14216 0.23780 22 1PX 0.05801 0.13416 -0.09122 -0.11236 0.06011 23 1PY -0.19940 -0.10343 0.00819 0.19172 0.18252 24 1PZ -0.01021 -0.00181 -0.00283 0.01045 0.00893 25 7 H 1S -0.10886 0.14666 -0.03648 0.15216 -0.20328 26 8 H 1S 0.12549 0.15922 -0.04196 -0.04367 -0.23838 27 9 H 1S 0.11431 -0.05409 0.01720 0.25455 0.08111 28 10 C 1S -0.21818 0.25230 -0.07934 0.09297 -0.26275 29 1PX -0.01539 -0.11404 -0.13159 -0.04548 0.13612 30 1PY 0.03015 -0.02685 0.05644 -0.20628 0.10096 31 1PZ -0.02642 0.03031 -0.03835 0.02092 -0.04764 32 11 C 1S 0.33134 0.27053 -0.20614 0.14589 0.20580 33 1PX 0.09566 0.00711 -0.02445 0.00549 -0.08079 34 1PY 0.00094 0.00962 -0.09222 0.13338 0.06387 35 1PZ 0.06716 0.06932 -0.04480 0.03486 0.07024 36 12 H 1S -0.14528 -0.03538 -0.00189 0.24641 -0.06407 37 13 H 1S -0.14459 0.17192 -0.12031 -0.07738 0.18627 38 14 S 1S -0.02587 0.32684 0.69597 0.04511 0.11861 39 1PX -0.04275 0.10063 -0.00501 -0.00234 -0.06706 40 1PY -0.01047 -0.03304 0.01033 -0.02002 0.08742 41 1PZ 0.01090 -0.00488 -0.04033 0.00332 -0.00014 42 1D 0 0.00235 -0.01022 -0.01115 0.00012 0.00533 43 1D+1 0.00038 -0.00003 -0.00092 0.00062 0.00096 44 1D-1 0.00179 0.00051 -0.00226 0.00041 0.00014 45 1D+2 0.00428 0.00623 0.00063 -0.00262 -0.00903 46 1D-2 0.01091 -0.00664 -0.00295 -0.00145 0.01791 47 15 H 1S 0.16257 0.13100 -0.14740 0.15281 0.12059 48 16 H 1S 0.18616 0.15954 -0.09628 0.05522 0.11668 49 17 H 1S -0.11471 0.09600 -0.08837 0.06565 -0.10483 50 18 O 1S -0.26103 -0.26423 -0.20144 -0.02680 -0.10555 51 1PX 0.02673 0.05345 -0.02518 0.02784 0.07754 52 1PY 0.01403 -0.04519 -0.16006 0.00549 -0.06472 53 1PZ 0.00672 0.01347 0.00523 0.00594 0.02215 54 19 O 1S 0.20784 -0.20082 -0.37616 -0.02896 -0.05221 55 1PX 0.01296 0.04162 0.15697 0.01393 0.04441 56 1PY 0.00349 0.00753 0.04908 0.00158 0.02653 57 1PZ 0.00005 -0.00175 -0.01135 -0.00033 -0.00303 11 12 13 14 15 O O O O O Eigenvalues -- -0.63753 -0.59842 -0.59487 -0.57697 -0.53964 1 1 C 1S 0.06469 -0.06974 -0.10599 -0.10077 -0.00943 2 1PX 0.22090 -0.27044 0.18428 0.02717 0.11102 3 1PY -0.28789 -0.17577 0.03595 0.02167 0.15491 4 1PZ -0.01316 -0.03266 -0.06522 0.12130 -0.04769 5 2 C 1S 0.02505 0.10349 0.10674 0.06652 -0.01409 6 1PX 0.07037 0.28985 -0.20826 -0.03388 -0.09280 7 1PY -0.23942 -0.11520 -0.23514 -0.23277 -0.29235 8 1PZ -0.01190 -0.04756 -0.13773 0.19121 -0.10058 9 3 C 1S 0.10398 -0.07070 0.01974 -0.17595 -0.06822 10 1PX -0.22670 -0.11948 0.11511 0.11088 -0.19900 11 1PY 0.03889 0.26300 0.04435 0.05280 -0.18964 12 1PZ 0.00652 -0.06972 -0.24843 0.36534 -0.13726 13 4 C 1S 0.01210 0.02136 0.23874 0.15567 0.00900 14 1PX -0.15171 -0.20133 -0.03540 0.00022 0.12163 15 1PY -0.02812 -0.21954 0.04784 0.05243 0.19769 16 1PZ -0.00239 -0.02490 -0.15134 0.26036 -0.05743 17 5 C 1S 0.10749 -0.00874 -0.10229 -0.07284 0.05085 18 1PX 0.07775 0.30057 -0.15515 -0.08375 -0.10969 19 1PY 0.32906 -0.11311 -0.02151 -0.16784 -0.28659 20 1PZ 0.01818 -0.01041 -0.07769 0.12698 -0.06350 21 6 C 1S -0.03365 0.04504 0.11739 0.09532 0.04363 22 1PX 0.21440 -0.16174 0.33958 0.12404 -0.22232 23 1PY 0.20234 0.27126 0.03054 0.03352 -0.16861 24 1PZ 0.01166 0.00307 -0.04738 0.10203 -0.05462 25 7 H 1S -0.28175 0.13923 0.24837 -0.02672 -0.09989 26 8 H 1S 0.25998 -0.12210 0.04073 -0.04765 -0.00055 27 9 H 1S 0.14976 0.11442 0.23738 0.18815 0.20426 28 10 C 1S -0.11659 0.13141 0.05096 -0.11319 0.00696 29 1PX 0.20697 -0.26908 -0.14204 -0.02340 0.17234 30 1PY 0.33245 0.00452 -0.24948 -0.14154 0.14368 31 1PZ -0.00014 -0.10130 -0.28262 0.39558 -0.14535 32 11 C 1S -0.08689 0.00920 -0.02470 -0.09806 0.01429 33 1PX 0.03571 -0.06478 0.16217 0.06825 -0.08764 34 1PY -0.14516 -0.25066 -0.05513 -0.22493 -0.15522 35 1PZ -0.02484 0.05067 -0.12760 0.16527 0.02305 36 12 H 1S 0.27202 -0.07113 -0.07762 -0.16226 -0.19649 37 13 H 1S 0.16308 -0.00278 0.27633 0.13819 -0.17127 38 14 S 1S 0.01377 -0.07061 -0.00332 -0.01064 -0.01553 39 1PX -0.02749 0.25641 -0.02805 -0.07412 0.12592 40 1PY 0.08734 -0.03680 -0.09508 0.04781 0.31269 41 1PZ -0.00560 -0.00569 -0.05081 0.07531 -0.03759 42 1D 0 0.00097 -0.00556 -0.00094 0.00183 0.00343 43 1D+1 0.00038 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1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85689 37 13 H 1S 0.00000 0.83785 38 14 S 1S 0.00000 0.00000 1.97737 39 1PX 0.00000 0.00000 0.00000 0.91086 40 1PY 0.00000 0.00000 0.00000 0.00000 0.84881 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 0.94355 42 1D 0 0.00000 0.13079 43 1D+1 0.00000 0.00000 0.01277 44 1D-1 0.00000 0.00000 0.00000 0.01131 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.07250 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.03405 47 15 H 1S 0.00000 0.83577 48 16 H 1S 0.00000 0.00000 0.84448 49 17 H 1S 0.00000 0.00000 0.00000 0.74024 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.98597 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.28823 52 1PY 0.00000 1.34157 53 1PZ 0.00000 0.00000 1.84935 54 19 O 1S 0.00000 0.00000 0.00000 1.98455 55 1PX 0.00000 0.00000 0.00000 0.00000 1.27359 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.86037 57 1PZ 0.00000 1.36798 Gross orbital populations: 1 1 1 C 1S 1.10574 2 1PX 1.02106 3 1PY 0.98594 4 1PZ 0.90037 5 2 C 1S 1.11424 6 1PX 1.00207 7 1PY 1.09174 8 1PZ 1.14656 9 3 C 1S 1.03924 10 1PX 0.93071 11 1PY 0.92842 12 1PZ 0.81363 13 4 C 1S 1.12216 14 1PX 0.93096 15 1PY 0.97364 16 1PZ 1.21790 17 5 C 1S 1.10188 18 1PX 0.93859 19 1PY 1.05420 20 1PZ 0.94019 21 6 C 1S 1.10196 22 1PX 1.05691 23 1PY 1.00170 24 1PZ 1.10454 25 7 H 1S 0.78544 26 8 H 1S 0.86011 27 9 H 1S 0.82956 28 10 C 1S 1.10975 29 1PX 1.23998 30 1PY 1.23885 31 1PZ 1.24133 32 11 C 1S 1.13978 33 1PX 0.76221 34 1PY 1.07887 35 1PZ 1.08094 36 12 H 1S 0.85689 37 13 H 1S 0.83785 38 14 S 1S 1.97737 39 1PX 0.91086 40 1PY 0.84881 41 1PZ 0.94355 42 1D 0 0.13079 43 1D+1 0.01277 44 1D-1 0.01131 45 1D+2 0.07250 46 1D-2 0.03405 47 15 H 1S 0.83577 48 16 H 1S 0.84448 49 17 H 1S 0.74024 50 18 O 1S 1.98597 51 1PX 1.28823 52 1PY 1.34157 53 1PZ 1.84935 54 19 O 1S 1.98455 55 1PX 1.27359 56 1PY 1.86037 57 1PZ 1.36798 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.013096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.354609 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.712000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.244659 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.034852 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.265099 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.785444 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860113 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.829561 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.829910 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.061792 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856891 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.837853 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.942014 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835771 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.844479 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.740244 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.465114 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.486498 Mulliken charges: 1 1 C -0.013096 2 C -0.354609 3 C 0.288000 4 C -0.244659 5 C -0.034852 6 C -0.265099 7 H 0.214556 8 H 0.139887 9 H 0.170439 10 C -0.829910 11 C -0.061792 12 H 0.143109 13 H 0.162147 14 S 1.057986 15 H 0.164229 16 H 0.155521 17 H 0.259756 18 O -0.465114 19 O -0.486498 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.126790 2 C -0.184170 3 C 0.288000 4 C -0.244659 5 C 0.108257 6 C -0.102952 10 C -0.355598 11 C 0.257958 14 S 1.057986 18 O -0.465114 19 O -0.486498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.3091 Y= -0.3307 Z= 1.6182 Tot= 5.5601 N-N= 3.235045498640D+02 E-N=-5.763954470128D+02 KE=-3.313484991368D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.180209 -1.171082 2 O -1.063023 -1.053598 3 O -0.998825 -0.990832 4 O -0.951987 -0.745684 5 O -0.926695 -0.736868 6 O -0.906525 -0.879124 7 O -0.861932 -0.815026 8 O -0.809051 -0.670278 9 O -0.793257 -0.774627 10 O -0.717777 -0.703851 11 O -0.637527 -0.616973 12 O -0.598416 -0.533392 13 O -0.594866 -0.583335 14 O -0.576973 -0.568238 15 O -0.539639 -0.473467 16 O -0.537836 -0.482696 17 O -0.521302 -0.472531 18 O -0.504708 -0.463539 19 O -0.494846 -0.406147 20 O -0.465103 -0.436780 21 O -0.463069 -0.441773 22 O -0.450455 -0.391525 23 O -0.438780 -0.354656 24 O -0.426159 -0.319372 25 O -0.380845 -0.253131 26 O -0.374828 -0.235926 27 O -0.368993 -0.367288 28 O -0.329148 -0.353155 29 O -0.324303 -0.272528 30 V -0.131355 -0.203215 31 V -0.068812 -0.251926 32 V -0.048404 -0.173183 33 V -0.016873 -0.141229 34 V -0.003341 -0.278918 35 V 0.004468 -0.271592 36 V 0.045658 -0.109457 37 V 0.078499 -0.233330 38 V 0.081866 -0.115466 39 V 0.084691 -0.117798 40 V 0.086587 -0.224767 41 V 0.094911 -0.104223 42 V 0.099140 -0.118177 43 V 0.134165 -0.203258 44 V 0.142860 -0.229114 45 V 0.156983 -0.247959 46 V 0.159331 -0.227137 47 V 0.163554 -0.214809 48 V 0.166062 -0.188009 49 V 0.179203 -0.197139 50 V 0.182849 -0.251462 51 V 0.186248 -0.249859 52 V 0.198756 -0.237902 53 V 0.200353 -0.214440 54 V 0.207862 -0.224896 55 V 0.214604 -0.205504 56 V 0.217137 -0.222211 57 V 0.234583 -0.237136 Total kinetic energy from orbitals=-3.313484991368D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009817494 -0.003491765 0.000781394 2 6 -0.033314413 -0.027463255 0.009073607 3 6 -0.220175843 0.050001851 0.109574362 4 6 0.032145204 0.006423263 0.055191686 5 6 0.022127744 0.026566950 0.004961534 6 6 -0.009280643 -0.009447886 -0.003107917 7 1 0.008454847 -0.010194159 0.021062642 8 1 0.002156378 0.003964011 0.000474091 9 1 -0.004968141 0.002649052 0.001968707 10 6 0.243019253 0.047550678 0.020789128 11 6 -0.030572757 0.006479083 -0.066689233 12 1 0.002109858 -0.004268774 0.000831342 13 1 0.005950875 0.000617312 -0.000244301 14 16 0.112697963 0.090333992 -0.019709636 15 1 0.026084471 0.009626988 0.022807242 16 1 0.037440378 0.032731701 -0.013865414 17 1 0.057404022 -0.022678829 -0.151732352 18 8 -0.068426089 -0.165886093 -0.009217523 19 8 -0.173035613 -0.033514120 0.017050640 ------------------------------------------------------------------- Cartesian Forces: Max 0.243019253 RMS 0.066774911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.315005892 RMS 0.067896693 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.01089 0.01190 Eigenvalues --- 0.01823 0.01993 0.02025 0.02130 0.02159 Eigenvalues --- 0.02212 0.02277 0.02440 0.03580 0.06359 Eigenvalues --- 0.06443 0.08864 0.15056 0.15073 0.15979 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18795 0.21763 0.22000 0.22238 Eigenvalues --- 0.22461 0.24429 0.24798 0.24996 0.25000 Eigenvalues --- 0.25000 0.31013 0.32814 0.33645 0.33659 Eigenvalues --- 0.33683 0.33687 0.39296 0.39666 0.39915 Eigenvalues --- 0.42308 0.42879 0.43401 0.48496 0.49814 Eigenvalues --- 0.70855 RFO step: Lambda=-5.05103504D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.22747562 RMS(Int)= 0.01259051 Iteration 2 RMS(Cart)= 0.01645162 RMS(Int)= 0.00035137 Iteration 3 RMS(Cart)= 0.00010639 RMS(Int)= 0.00034942 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00034942 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 0.01696 0.00000 0.00661 0.00659 2.60081 R2 2.67590 0.01155 0.00000 0.00485 0.00482 2.68073 R3 2.07869 -0.00451 0.00000 -0.00201 -0.00201 2.07668 R4 2.68721 0.04218 0.00000 0.01720 0.01720 2.70442 R5 2.07933 -0.00482 0.00000 -0.00215 -0.00215 2.07718 R6 2.68127 -0.02471 0.00000 -0.01018 -0.01015 2.67112 R7 2.43260 0.31501 0.00000 0.09741 0.09741 2.53000 R8 2.68666 -0.03032 0.00000 -0.01261 -0.01258 2.67408 R9 3.06799 -0.10528 0.00000 -0.05431 -0.05431 3.01368 R10 2.59524 0.01171 0.00000 0.00425 0.00425 2.59949 R11 2.07909 -0.00475 0.00000 -0.00212 -0.00212 2.07697 R12 2.07861 -0.00596 0.00000 -0.00266 -0.00266 2.07595 R13 1.99221 0.01581 0.00000 0.00661 0.00661 1.99881 R14 1.93877 0.11001 0.00000 0.04396 0.04396 1.98274 R15 2.09380 -0.01123 0.00000 -0.00506 -0.00506 2.08874 R16 2.12687 0.00555 0.00000 0.00255 0.00255 2.12943 R17 3.77945 -0.16492 0.00000 -0.10424 -0.10424 3.67521 R18 3.77945 -0.07158 0.00000 -0.04096 -0.04096 3.73849 R19 3.61934 -0.17664 0.00000 -0.09565 -0.09565 3.52369 A1 2.10096 0.00683 0.00000 0.00434 0.00428 2.10524 A2 2.10570 -0.00324 0.00000 -0.00207 -0.00204 2.10366 A3 2.07652 -0.00359 0.00000 -0.00226 -0.00224 2.07429 A4 2.10330 -0.00984 0.00000 -0.00443 -0.00445 2.09885 A5 2.10981 0.00190 0.00000 0.00051 0.00052 2.11033 A6 2.07008 0.00794 0.00000 0.00392 0.00393 2.07401 A7 2.07862 -0.02872 0.00000 -0.01427 -0.01423 2.06439 A8 1.98690 0.09853 0.00000 0.04920 0.04919 2.03609 A9 2.21118 -0.06878 0.00000 -0.03417 -0.03421 2.17697 A10 2.08061 0.05455 0.00000 0.02647 0.02653 2.10714 A11 2.00251 -0.13129 0.00000 -0.06494 -0.06497 1.93754 A12 2.19991 0.07671 0.00000 0.03845 0.03842 2.23833 A13 2.10235 -0.02295 0.00000 -0.01239 -0.01237 2.08999 A14 2.07073 0.01178 0.00000 0.00636 0.00635 2.07708 A15 2.11010 0.01117 0.00000 0.00602 0.00601 2.11611 A16 2.10053 0.00012 0.00000 0.00027 0.00023 2.10077 A17 2.07699 0.00043 0.00000 0.00014 0.00016 2.07715 A18 2.10566 -0.00055 0.00000 -0.00041 -0.00040 2.10527 A19 2.37999 0.00466 0.00000 0.00178 0.00178 2.38178 A20 1.23592 0.17998 0.00000 0.10403 0.10401 1.33992 A21 1.80304 -0.06871 0.00000 -0.03526 -0.03528 1.76776 A22 1.78370 0.13701 0.00000 0.07200 0.07205 1.85575 A23 1.35137 0.06412 0.00000 0.03647 0.03651 1.38789 A24 2.65240 -0.22704 0.00000 -0.11779 -0.11814 2.53426 A25 1.74800 0.01386 0.00000 0.00819 0.00710 1.75511 A26 1.83941 0.08479 0.00000 0.04270 0.04267 1.88208 A27 1.78409 -0.06032 0.00000 -0.03271 -0.03147 1.75262 A28 1.74800 0.01901 0.00000 0.00945 0.00945 1.75744 A29 1.39842 -0.17016 0.00000 -0.08457 -0.08457 1.31385 D1 -0.00019 -0.00124 0.00000 -0.00106 -0.00109 -0.00128 D2 -3.14154 -0.00317 0.00000 -0.00270 -0.00273 3.13891 D3 3.14151 0.00040 0.00000 0.00033 0.00032 -3.14136 D4 0.00016 -0.00153 0.00000 -0.00131 -0.00133 -0.00117 D5 -0.00005 0.00004 0.00000 0.00018 0.00018 0.00013 D6 -3.14148 0.00118 0.00000 0.00094 0.00094 -3.14054 D7 3.14144 -0.00157 0.00000 -0.00119 -0.00121 3.14023 D8 0.00001 -0.00043 0.00000 -0.00043 -0.00044 -0.00043 D9 0.00030 -0.00023 0.00000 -0.00017 -0.00013 0.00017 D10 -3.02725 -0.00475 0.00000 -0.00460 -0.00472 -3.03197 D11 -3.14153 0.00166 0.00000 0.00143 0.00148 -3.14005 D12 0.11411 -0.00287 0.00000 -0.00300 -0.00311 0.11100 D13 -0.00017 0.00282 0.00000 0.00223 0.00225 0.00208 D14 3.12404 0.00150 0.00000 0.00118 0.00123 3.12528 D15 3.01125 0.02040 0.00000 0.01347 0.01335 3.02460 D16 -0.14773 0.01908 0.00000 0.01242 0.01234 -0.13539 D17 -0.34625 -0.03088 0.00000 -0.01971 -0.01973 -0.36598 D18 1.21273 0.05435 0.00000 0.03653 0.03654 1.24927 D19 2.91967 -0.04023 0.00000 -0.02673 -0.02674 2.89293 D20 -1.80453 0.04501 0.00000 0.02951 0.02953 -1.77500 D21 -0.00007 -0.00404 0.00000 -0.00313 -0.00317 -0.00324 D22 -3.14138 -0.00233 0.00000 -0.00166 -0.00168 3.14012 D23 -3.12213 -0.00029 0.00000 -0.00082 -0.00083 -3.12297 D24 0.01974 0.00142 0.00000 0.00065 0.00066 0.02040 D25 3.12167 0.01807 0.00000 0.01361 0.01444 3.13611 D26 1.41387 0.01837 0.00000 0.01231 0.01096 1.42483 D27 -0.19954 -0.00542 0.00000 -0.00301 -0.00251 -0.20205 D28 -0.03869 0.01617 0.00000 0.01223 0.01307 -0.02562 D29 -1.74649 0.01647 0.00000 0.01092 0.00959 -1.73690 D30 2.92328 -0.00732 0.00000 -0.00440 -0.00388 2.91940 D31 0.00018 0.00262 0.00000 0.00194 0.00194 0.00212 D32 -3.14158 0.00146 0.00000 0.00116 0.00116 -3.14042 D33 3.14149 0.00088 0.00000 0.00043 0.00042 -3.14128 D34 -0.00027 -0.00029 0.00000 -0.00035 -0.00036 -0.00063 D35 0.33034 0.01801 0.00000 0.01427 0.01480 0.34514 D36 -2.99338 -0.00466 0.00000 -0.00189 -0.00126 -2.99464 D37 -1.17331 0.01471 0.00000 0.00838 0.00721 -1.16610 D38 3.04830 0.03980 0.00000 0.02943 0.02943 3.07774 Item Value Threshold Converged? Maximum Force 0.315006 0.000450 NO RMS Force 0.067897 0.000300 NO Maximum Displacement 1.262929 0.001800 NO RMS Displacement 0.230928 0.001200 NO Predicted change in Energy=-1.780504D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.386145 -2.867853 0.011709 2 6 0 -2.011100 -2.809426 0.013597 3 6 0 -1.343150 -1.543772 0.006159 4 6 0 -2.131458 -0.370544 -0.002863 5 6 0 -3.544359 -0.448707 -0.001946 6 6 0 -4.159880 -1.678887 0.003953 7 1 0 0.761819 -2.273681 0.034469 8 1 0 -3.903723 -3.837250 0.017621 9 1 0 -1.406890 -3.727622 0.022127 10 6 0 -0.010743 -1.568463 -0.122368 11 6 0 -1.214879 0.934404 0.014104 12 1 0 -4.129627 0.481573 -0.007693 13 1 0 -5.255693 -1.756326 0.003630 14 16 0 0.828843 -0.307741 -0.130473 15 1 0 -1.904096 1.798404 0.000008 16 1 0 -1.184313 0.676705 -1.082452 17 1 0 -0.349140 -1.843459 -1.076687 18 8 0 0.589283 1.615653 0.265679 19 8 0 2.689501 -0.424660 -0.165570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.376287 0.000000 3 C 2.434554 1.431116 0.000000 4 C 2.794818 2.441905 1.413497 0.000000 5 C 2.424353 2.814981 2.458567 1.415062 0.000000 6 C 1.418579 2.428058 2.819969 2.413774 1.375589 7 H 4.190366 2.824277 2.228108 3.463290 4.677075 8 H 1.098932 2.153709 3.437544 3.893507 3.407601 9 H 2.157953 1.099194 2.184839 3.434472 3.914158 10 C 3.619355 2.357945 1.338819 2.438590 3.708745 11 C 4.378534 3.827561 2.481506 1.594770 2.709193 12 H 3.431005 3.913986 3.444803 2.172282 1.099087 13 H 2.175033 3.411232 3.918313 3.417789 2.153733 14 S 4.933612 3.787408 2.502798 2.963716 4.377361 15 H 4.895975 4.609093 3.388929 2.180834 2.782081 16 H 4.313832 3.746733 2.478068 1.777449 2.829110 17 H 3.384877 2.209960 1.500142 2.549360 3.648264 18 O 5.997529 5.138760 3.712629 3.379278 4.628196 19 O 6.550885 5.273979 4.188577 4.824007 6.236053 6 7 8 9 10 6 C 0.000000 7 H 4.957604 0.000000 8 H 2.173553 4.920601 0.000000 9 H 3.431705 2.611015 2.499243 0.000000 10 C 4.152527 1.057726 4.508024 2.575282 0.000000 11 C 3.937311 3.768230 5.477095 4.665985 2.780810 12 H 2.160703 5.614219 4.324801 5.013134 4.602282 13 H 1.098546 6.039790 2.481584 4.324308 5.249826 14 S 5.175468 1.973986 5.905637 4.088689 1.514725 15 H 4.144892 4.867255 5.979918 5.548394 3.864654 16 H 3.947542 3.706713 5.383414 4.546178 2.709207 17 H 3.964418 1.629106 4.219926 2.424108 1.049219 18 O 5.785935 3.900019 7.069850 5.709169 3.263312 19 O 6.965331 2.678591 7.426300 5.265473 2.932826 11 12 13 14 15 11 C 0.000000 12 H 2.949794 0.000000 13 H 4.854721 2.505264 0.000000 14 S 2.395961 5.022402 6.256035 0.000000 15 H 1.105313 2.585942 4.885625 3.452801 0.000000 16 H 1.126844 3.141347 4.865733 2.434788 1.716979 17 H 3.107387 4.565152 5.024833 2.154390 4.103698 18 O 1.944837 4.860965 6.752974 1.978325 2.514143 19 O 4.138057 6.880893 8.057796 1.864657 5.105934 16 17 18 19 16 H 0.000000 17 H 2.654953 0.000000 18 O 2.417585 3.827276 0.000000 19 O 4.130388 3.475120 2.959691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.039898 -1.010814 -0.068035 2 6 0 1.746536 -1.479657 -0.107600 3 6 0 0.646508 -0.565017 -0.069314 4 6 0 0.927882 0.817962 0.009245 5 6 0 2.263795 1.283107 0.046325 6 6 0 3.301816 0.381221 0.009460 7 1 0 -1.020776 -2.038308 -0.187824 8 1 0 3.887966 -1.709076 -0.097401 9 1 0 1.538119 -2.557096 -0.170179 10 6 0 -0.577287 -1.100654 0.019316 11 6 0 -0.416674 1.675514 0.017484 12 1 0 2.450128 2.364636 0.106053 13 1 0 4.344318 0.726393 0.038583 14 16 0 -1.834106 -0.255871 0.053080 15 1 0 -0.109081 2.734955 0.085941 16 1 0 -0.359588 1.373435 1.101581 17 1 0 -0.170860 -1.271600 0.971395 18 8 0 -2.341206 1.630687 -0.259201 19 8 0 -3.509966 -1.073108 0.029361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3200069 0.6313326 0.4999148 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 332.4348783689 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.002436 -0.000527 0.009033 Ang= 1.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.420981465314 A.U. after 24 cycles NFock= 23 Conv=0.40D-08 -V/T= 1.0126 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012660656 0.000615095 0.000551345 2 6 -0.006475492 -0.005077710 0.004158709 3 6 -0.198262879 -0.016720826 0.075140007 4 6 0.041960197 0.004200875 0.055873184 5 6 0.018394192 0.023841223 0.001386317 6 6 -0.003781028 -0.014604177 -0.002181055 7 1 0.010974416 -0.060540551 0.024921518 8 1 0.001880213 0.003533657 0.000362202 9 1 -0.003921109 0.002978336 0.001281314 10 6 0.070774611 -0.093366135 0.029215663 11 6 -0.006409798 0.021520474 -0.058634236 12 1 0.002048321 -0.003547572 0.000886252 13 1 0.004221041 0.000573965 0.000042134 14 16 0.258396135 0.256507601 -0.035896066 15 1 0.023720997 0.004606408 0.022311498 16 1 0.026935128 0.034536218 -0.017350960 17 1 0.033703535 -0.025649382 -0.115582963 18 8 -0.109267378 -0.131478454 -0.002487533 19 8 -0.152230449 -0.001929046 0.016002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.258396135 RMS 0.070025169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.604569566 RMS 0.138333863 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.13D-02 DEPred=-1.78D-01 R= 4.57D-01 Trust test= 4.57D-01 RLast= 3.09D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00230 0.00231 0.01202 0.01456 Eigenvalues --- 0.01825 0.01992 0.02024 0.02129 0.02159 Eigenvalues --- 0.02211 0.02276 0.02445 0.03581 0.06404 Eigenvalues --- 0.06665 0.08891 0.11463 0.14741 0.15559 Eigenvalues --- 0.15962 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16029 0.17812 0.22000 0.22182 0.22345 Eigenvalues --- 0.23043 0.24363 0.24727 0.24893 0.25000 Eigenvalues --- 0.31008 0.32793 0.33639 0.33656 0.33678 Eigenvalues --- 0.33685 0.38644 0.39316 0.39447 0.41359 Eigenvalues --- 0.42266 0.42862 0.48482 0.49751 0.56266 Eigenvalues --- 7.65817 RFO step: Lambda=-5.93523598D-01 EMin= 2.22736065D-03 Quartic linear search produced a step of -0.23241. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.366 Iteration 1 RMS(Cart)= 0.11313930 RMS(Int)= 0.00306306 Iteration 2 RMS(Cart)= 0.00424243 RMS(Int)= 0.00020140 Iteration 3 RMS(Cart)= 0.00001265 RMS(Int)= 0.00020124 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60081 -0.03749 -0.00153 0.00098 -0.00055 2.60025 R2 2.68073 -0.07196 -0.00112 -0.00750 -0.00863 2.67210 R3 2.07668 -0.00400 0.00047 -0.00289 -0.00242 2.07426 R4 2.70442 0.03153 -0.00400 0.02417 0.02018 2.72459 R5 2.07718 -0.00463 0.00050 -0.00315 -0.00265 2.07452 R6 2.67112 0.17550 0.00236 0.01932 0.02169 2.69281 R7 2.53000 0.12411 -0.02264 0.12444 0.10180 2.63180 R8 2.67408 0.02617 0.00292 -0.00881 -0.00588 2.66820 R9 3.01368 0.17321 0.01262 -0.02013 -0.00751 3.00617 R10 2.59949 -0.01258 -0.00099 0.00240 0.00141 2.60089 R11 2.07697 -0.00410 0.00049 -0.00302 -0.00253 2.07445 R12 2.07595 -0.00425 0.00062 -0.00362 -0.00300 2.07295 R13 1.99881 0.05208 -0.00154 0.01621 0.01467 2.01349 R14 1.98274 0.10098 -0.01022 0.06445 0.05423 2.03697 R15 2.08874 -0.01148 0.00118 -0.00753 -0.00636 2.08238 R16 2.12943 0.00972 -0.00059 0.00457 0.00397 2.13340 R17 3.67521 0.03735 0.02423 -0.09603 -0.07180 3.60341 R18 3.73849 -0.23067 0.00952 -0.09563 -0.08611 3.65238 R19 3.52369 -0.15208 0.02223 -0.13284 -0.11061 3.41308 A1 2.10524 -0.02287 -0.00099 -0.00171 -0.00272 2.10252 A2 2.10366 0.01144 0.00047 0.00096 0.00144 2.10509 A3 2.07429 0.01142 0.00052 0.00075 0.00128 2.07556 A4 2.09885 0.06369 0.00103 0.00859 0.00962 2.10847 A5 2.11033 -0.03356 -0.00012 -0.00644 -0.00657 2.10376 A6 2.07401 -0.03013 -0.00091 -0.00215 -0.00306 2.07095 A7 2.06439 -0.01083 0.00331 -0.01631 -0.01300 2.05138 A8 2.03609 -0.23661 -0.01143 0.00272 -0.00873 2.02737 A9 2.17697 0.24863 0.00795 0.01462 0.02257 2.19953 A10 2.10714 -0.13990 -0.00617 0.00018 -0.00598 2.10116 A11 1.93754 0.60457 0.01510 0.05497 0.07005 2.00759 A12 2.23833 -0.46492 -0.00893 -0.05524 -0.06417 2.17416 A13 2.08999 0.10882 0.00287 0.01004 0.01291 2.10290 A14 2.07708 -0.05425 -0.00148 -0.00480 -0.00628 2.07080 A15 2.11611 -0.05457 -0.00140 -0.00523 -0.00663 2.10948 A16 2.10077 0.00107 -0.00005 -0.00079 -0.00085 2.09991 A17 2.07715 -0.00025 -0.00004 0.00074 0.00071 2.07786 A18 2.10527 -0.00082 0.00009 0.00004 0.00014 2.10541 A19 2.38178 -0.07493 -0.00041 -0.01513 -0.01556 2.36622 A20 1.33992 0.10226 -0.02417 0.13062 0.10703 1.44695 A21 1.76776 -0.05149 0.00820 -0.04825 -0.03924 1.72851 A22 1.85575 -0.25210 -0.01675 0.02164 0.00486 1.86061 A23 1.38789 0.07804 -0.00849 0.05759 0.04884 1.43672 A24 2.53426 0.54217 0.02746 -0.00840 0.01910 2.55336 A25 1.75511 -0.00591 -0.00165 0.00505 0.00328 1.75839 A26 1.88208 -0.28820 -0.00992 -0.01721 -0.02723 1.85486 A27 1.75262 -0.02514 0.00731 -0.03748 -0.03093 1.72169 A28 1.75744 0.03033 -0.00220 0.01613 0.01394 1.77138 A29 1.31385 0.45921 0.01966 0.00509 0.02475 1.33860 D1 -0.00128 -0.00611 0.00025 -0.00258 -0.00228 -0.00355 D2 3.13891 -0.01012 0.00063 -0.00502 -0.00436 3.13455 D3 -3.14136 -0.00042 -0.00007 0.00016 0.00012 -3.14124 D4 -0.00117 -0.00442 0.00031 -0.00228 -0.00197 -0.00314 D5 0.00013 0.00149 -0.00004 0.00042 0.00040 0.00053 D6 -3.14054 0.00408 -0.00022 0.00197 0.00174 -3.13880 D7 3.14023 -0.00411 0.00028 -0.00227 -0.00195 3.13828 D8 -0.00043 -0.00152 0.00010 -0.00072 -0.00062 -0.00105 D9 0.00017 0.00364 0.00003 0.00086 0.00082 0.00098 D10 -3.03197 -0.02401 0.00110 -0.00998 -0.00884 -3.04081 D11 -3.14005 0.00757 -0.00034 0.00326 0.00287 -3.13718 D12 0.11100 -0.02008 0.00072 -0.00758 -0.00679 0.10421 D13 0.00208 0.00314 -0.00052 0.00299 0.00248 0.00456 D14 3.12528 -0.01481 -0.00029 -0.00269 -0.00318 3.12210 D15 3.02460 -0.00159 -0.00310 0.01374 0.01074 3.03535 D16 -0.13539 -0.01954 -0.00287 0.00806 0.00509 -0.13029 D17 -0.36598 -0.01701 0.00459 -0.02429 -0.01937 -0.38535 D18 1.24927 0.02840 -0.00849 0.04418 0.03545 1.28472 D19 2.89293 -0.02566 0.00621 -0.03368 -0.02723 2.86570 D20 -1.77500 0.01974 -0.00686 0.03478 0.02759 -1.74741 D21 -0.00324 -0.00787 0.00074 -0.00518 -0.00442 -0.00766 D22 3.14012 -0.00424 0.00039 -0.00300 -0.00255 3.13757 D23 -3.12297 0.00036 0.00019 0.00016 0.00018 -3.12278 D24 0.02040 0.00400 -0.00015 0.00234 0.00205 0.02244 D25 3.13611 0.06476 -0.00336 0.03287 0.02939 -3.11768 D26 1.42483 0.01328 -0.00255 0.01517 0.01309 1.43792 D27 -0.20205 0.00240 0.00058 -0.00231 -0.00202 -0.20408 D28 -0.02562 0.05083 -0.00304 0.02752 0.02433 -0.00128 D29 -1.73690 -0.00066 -0.00223 0.00983 0.00803 -1.72887 D30 2.91940 -0.01154 0.00090 -0.00765 -0.00708 2.91232 D31 0.00212 0.00572 -0.00045 0.00345 0.00297 0.00509 D32 -3.14042 0.00308 -0.00027 0.00187 0.00161 -3.13881 D33 -3.14128 0.00201 -0.00010 0.00122 0.00106 -3.14022 D34 -0.00063 -0.00063 0.00008 -0.00036 -0.00030 -0.00093 D35 0.34514 0.15755 -0.00344 0.05840 0.05463 0.39978 D36 -2.99464 0.09845 0.00029 0.02531 0.02523 -2.96941 D37 -1.16610 0.00321 -0.00168 0.01177 0.01078 -1.15532 D38 3.07774 0.05254 -0.00684 0.04413 0.03729 3.11503 Item Value Threshold Converged? Maximum Force 0.604570 0.000450 NO RMS Force 0.138334 0.000300 NO Maximum Displacement 0.543146 0.001800 NO RMS Displacement 0.112998 0.001200 NO Predicted change in Energy=-1.800573D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.446353 -2.864416 0.012262 2 6 0 -2.070388 -2.857303 0.017939 3 6 0 -1.338373 -1.615173 0.012093 4 6 0 -2.092495 -0.406146 0.001541 5 6 0 -3.503920 -0.444694 0.002669 6 6 0 -4.169555 -1.649360 0.004882 7 1 0 0.770860 -2.475836 0.080809 8 1 0 -4.000451 -3.811935 0.017075 9 1 0 -1.507776 -3.799882 0.030332 10 6 0 0.045347 -1.718499 -0.107184 11 6 0 -1.225926 0.927724 0.023627 12 1 0 -4.056322 0.503930 -0.001758 13 1 0 -5.266022 -1.682064 0.003134 14 16 0 0.891881 -0.140408 -0.198626 15 1 0 -1.939951 1.766925 0.037770 16 1 0 -1.161845 0.724474 -1.085022 17 1 0 -0.195085 -1.964233 -1.128805 18 8 0 0.502622 1.692484 0.275226 19 8 0 2.697998 -0.137240 -0.194959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375995 0.000000 3 C 2.450344 1.441793 0.000000 4 C 2.806446 2.451311 1.424976 0.000000 5 C 2.420426 2.806409 2.461646 1.411952 0.000000 6 C 1.414014 2.421941 2.831397 2.420696 1.376334 7 H 4.235632 2.867431 2.279107 3.533936 4.733433 8 H 1.097652 2.153245 3.451441 3.903836 3.403684 9 H 2.152558 1.097790 2.191344 3.443860 3.904183 10 C 3.676869 2.406006 1.392690 2.510868 3.772525 11 C 4.394400 3.878089 2.545408 1.590798 2.659553 12 H 3.423159 3.904127 3.446453 2.164456 1.097750 13 H 2.170077 3.404920 3.928229 3.420416 2.153158 14 S 5.126887 4.025352 2.682045 3.002862 4.410915 15 H 4.870238 4.626110 3.435279 2.178720 2.708964 16 H 4.393533 3.856306 2.590129 1.823466 2.834667 17 H 3.561335 2.372627 1.652452 2.702865 3.812823 18 O 6.035635 5.233272 3.794614 3.348698 4.549087 19 O 6.725584 5.493776 4.303423 4.802056 6.212678 6 7 8 9 10 6 C 0.000000 7 H 5.009643 0.000000 8 H 2.169211 4.955262 0.000000 9 H 3.422055 2.635873 2.492739 0.000000 10 C 4.216958 1.065491 4.557016 2.600627 0.000000 11 C 3.912373 3.946473 5.492030 4.736005 2.938663 12 H 2.156276 5.673404 4.316268 5.001892 4.666262 13 H 1.096956 6.089339 2.477543 4.313967 5.312640 14 S 5.285498 2.355197 6.120584 4.382069 1.793140 15 H 4.079610 5.035015 5.947249 5.583563 4.013801 16 H 3.983628 3.916184 5.463635 4.672631 2.895098 17 H 4.144973 1.630324 4.382676 2.536999 1.077916 18 O 5.750673 4.181464 7.116385 5.853867 3.462678 19 O 7.034893 3.042851 7.643138 5.581598 3.089440 11 12 13 14 15 11 C 0.000000 12 H 2.862060 0.000000 13 H 4.809759 2.498393 0.000000 14 S 2.382312 4.993861 6.351156 0.000000 15 H 1.101948 2.464903 4.791604 3.422437 0.000000 16 H 1.128946 3.098403 4.880551 2.398231 1.718376 17 H 3.279352 4.719239 5.203394 2.317988 4.281004 18 O 1.906840 4.719465 6.688712 1.932757 2.455217 19 O 4.071745 6.787434 8.114884 1.806123 5.019022 16 17 18 19 16 H 0.000000 17 H 2.857566 0.000000 18 O 2.357492 3.978653 0.000000 19 O 4.053782 3.546816 2.896314 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.151348 -0.902874 -0.056328 2 6 0 1.897541 -1.466533 -0.116489 3 6 0 0.715137 -0.641987 -0.087986 4 6 0 0.897534 0.768335 0.003009 5 6 0 2.196786 1.318510 0.056476 6 6 0 3.303186 0.500279 0.030520 7 1 0 -0.843092 -2.294476 -0.276477 8 1 0 4.049408 -1.533614 -0.078594 9 1 0 1.778435 -2.555324 -0.190582 10 6 0 -0.502131 -1.315991 -0.028316 11 6 0 -0.444839 1.621957 0.002094 12 1 0 2.304246 2.408994 0.122462 13 1 0 4.313609 0.925035 0.074561 14 16 0 -1.930041 -0.238403 0.095093 15 1 0 -0.144566 2.681057 0.051412 16 1 0 -0.439466 1.350350 1.097868 17 1 0 -0.200592 -1.495206 0.990928 18 8 0 -2.329771 1.613764 -0.286014 19 8 0 -3.573316 -0.984082 0.019647 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3036177 0.6081858 0.4851000 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.3445297312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.000800 0.001367 -0.008103 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.284898259999 A.U. after 20 cycles NFock= 19 Conv=0.90D-08 -V/T= 1.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010361573 0.000711930 0.000386282 2 6 0.007071083 0.007437715 0.002173857 3 6 -0.113202812 -0.005986922 0.052731980 4 6 0.053216211 -0.006617582 0.052223188 5 6 0.015611551 0.022031003 0.001020827 6 6 -0.005178520 -0.011697450 -0.002212945 7 1 -0.001296759 -0.021726895 0.025384847 8 1 0.001914046 0.002752147 0.000305869 9 1 -0.002529458 0.003610368 0.000850959 10 6 0.071189836 0.023352387 0.004176281 11 6 -0.003309201 0.019419104 -0.060666846 12 1 0.000981502 -0.002895385 0.000903513 13 1 0.003510927 0.000632252 0.000039664 14 16 0.153720983 0.095039764 -0.032262722 15 1 0.021055337 0.005917240 0.021647189 16 1 0.020817158 0.030205253 -0.012200114 17 1 0.035243233 -0.009132323 -0.066721611 18 8 -0.096937972 -0.141261764 -0.002061459 19 8 -0.151515575 -0.011790844 0.014281243 ------------------------------------------------------------------- Cartesian Forces: Max 0.153720983 RMS 0.047351119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.151506722 RMS 0.033366256 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.36D-01 DEPred=-1.80D-01 R= 7.56D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-01 DXNew= 5.0454D-01 8.4097D-01 Trust test= 7.56D-01 RLast= 2.80D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Linear search step of 0.523 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.22503419 RMS(Int)= 0.01292259 Iteration 2 RMS(Cart)= 0.01887992 RMS(Int)= 0.00087748 Iteration 3 RMS(Cart)= 0.00025241 RMS(Int)= 0.00086009 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00086009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60025 0.00436 -0.00111 0.00000 -0.00117 2.59908 R2 2.67210 -0.00883 -0.01725 0.00000 -0.01734 2.65476 R3 2.07426 -0.00334 -0.00484 0.00000 -0.00484 2.06943 R4 2.72459 -0.00583 0.04036 0.00000 0.04038 2.76498 R5 2.07452 -0.00439 -0.00531 0.00000 -0.00531 2.06922 R6 2.69281 0.00177 0.04338 0.00000 0.04348 2.73629 R7 2.63180 0.10820 0.20360 0.00000 0.20360 2.83540 R8 2.66820 -0.01126 -0.01175 0.00000 -0.01170 2.65651 R9 3.00617 -0.03366 -0.01501 0.00000 -0.01501 2.99116 R10 2.60089 0.00561 0.00282 0.00000 0.00279 2.60368 R11 2.07445 -0.00300 -0.00505 0.00000 -0.00505 2.06939 R12 2.07295 -0.00353 -0.00601 0.00000 -0.00601 2.06694 R13 2.01349 0.01904 0.02935 0.00000 0.02935 2.04283 R14 2.03697 0.05746 0.10846 0.00000 0.10846 2.14543 R15 2.08238 -0.00886 -0.01272 0.00000 -0.01272 2.06966 R16 2.13340 0.00772 0.00795 0.00000 0.00795 2.14135 R17 3.60341 -0.11179 -0.14361 0.00000 -0.14361 3.45980 R18 3.65238 -0.07409 -0.17222 0.00000 -0.17222 3.48016 R19 3.41308 -0.15151 -0.22123 0.00000 -0.22123 3.19185 A1 2.10252 -0.00217 -0.00544 0.00000 -0.00559 2.09693 A2 2.10509 0.00081 0.00287 0.00000 0.00294 2.10803 A3 2.07556 0.00135 0.00255 0.00000 0.00262 2.07819 A4 2.10847 0.00537 0.01924 0.00000 0.01922 2.12769 A5 2.10376 -0.00303 -0.01313 0.00000 -0.01312 2.09064 A6 2.07095 -0.00234 -0.00612 0.00000 -0.00611 2.06483 A7 2.05138 -0.00563 -0.02601 0.00000 -0.02595 2.02543 A8 2.02737 -0.00289 -0.01745 0.00000 -0.01758 2.00978 A9 2.19953 0.00945 0.04513 0.00000 0.04502 2.24456 A10 2.10116 0.00211 -0.01195 0.00000 -0.01180 2.08937 A11 2.00759 0.04023 0.14010 0.00000 0.13995 2.14753 A12 2.17416 -0.04251 -0.12835 0.00000 -0.12842 2.04574 A13 2.10290 0.00313 0.02582 0.00000 0.02585 2.12875 A14 2.07080 -0.00094 -0.01257 0.00000 -0.01258 2.05822 A15 2.10948 -0.00220 -0.01326 0.00000 -0.01329 2.09619 A16 2.09991 -0.00284 -0.00171 0.00000 -0.00182 2.09809 A17 2.07786 0.00196 0.00143 0.00000 0.00148 2.07934 A18 2.10541 0.00088 0.00028 0.00000 0.00033 2.10574 A19 2.36622 -0.04397 -0.03112 0.00000 -0.03034 2.33587 A20 1.44695 0.07941 0.21405 0.00000 0.21669 1.66364 A21 1.72851 -0.02843 -0.07848 0.00000 -0.07474 1.65378 A22 1.86061 0.03948 0.00972 0.00000 0.00949 1.87009 A23 1.43672 0.06042 0.09768 0.00000 0.09606 1.53279 A24 2.55336 -0.04693 0.03821 0.00000 0.03794 2.59130 A25 1.75839 0.00173 0.00656 0.00000 0.00424 1.76263 A26 1.85486 0.00174 -0.05446 0.00000 -0.05488 1.79998 A27 1.72169 -0.03780 -0.06185 0.00000 -0.06455 1.65714 A28 1.77138 0.02560 0.02787 0.00000 0.02787 1.79925 A29 1.33860 0.03463 0.04950 0.00000 0.04950 1.38809 D1 -0.00355 -0.00269 -0.00455 0.00000 -0.00429 -0.00784 D2 3.13455 -0.00514 -0.00873 0.00000 -0.00862 3.12593 D3 -3.14124 0.00034 0.00024 0.00000 0.00042 -3.14082 D4 -0.00314 -0.00211 -0.00394 0.00000 -0.00392 -0.00705 D5 0.00053 0.00113 0.00081 0.00000 0.00095 0.00148 D6 -3.13880 0.00246 0.00348 0.00000 0.00336 -3.13544 D7 3.13828 -0.00186 -0.00390 0.00000 -0.00367 3.13461 D8 -0.00105 -0.00052 -0.00123 0.00000 -0.00126 -0.00231 D9 0.00098 -0.00025 0.00163 0.00000 0.00127 0.00225 D10 -3.04081 -0.01033 -0.01768 0.00000 -0.01755 -3.05836 D11 -3.13718 0.00216 0.00573 0.00000 0.00555 -3.13163 D12 0.10421 -0.00792 -0.01358 0.00000 -0.01327 0.09095 D13 0.00456 0.00477 0.00495 0.00000 0.00495 0.00950 D14 3.12210 -0.00329 -0.00635 0.00000 -0.00740 3.11470 D15 3.03535 0.01504 0.02149 0.00000 0.02191 3.05726 D16 -0.13029 0.00699 0.01019 0.00000 0.00957 -0.12073 D17 -0.38535 -0.01651 -0.03873 0.00000 -0.03712 -0.42247 D18 1.28472 0.02434 0.07091 0.00000 0.06988 1.35460 D19 2.86570 -0.02649 -0.05447 0.00000 -0.05344 2.81226 D20 -1.74741 0.01436 0.05517 0.00000 0.05356 -1.69386 D21 -0.00766 -0.00646 -0.00883 0.00000 -0.00863 -0.01628 D22 3.13757 -0.00417 -0.00510 0.00000 -0.00472 3.13285 D23 -3.12278 0.00113 0.00036 0.00000 -0.00079 -3.12357 D24 0.02244 0.00342 0.00409 0.00000 0.00312 0.02556 D25 -3.11768 0.03900 0.05878 0.00000 0.05928 -3.05840 D26 1.43792 0.02377 0.02618 0.00000 0.02701 1.46492 D27 -0.20408 0.00035 -0.00405 0.00000 -0.00503 -0.20910 D28 -0.00128 0.03133 0.04867 0.00000 0.04894 0.04765 D29 -1.72887 0.01610 0.01606 0.00000 0.01666 -1.71221 D30 2.91232 -0.00732 -0.01416 0.00000 -0.01537 2.89695 D31 0.00509 0.00345 0.00593 0.00000 0.00567 0.01076 D32 -3.13881 0.00209 0.00322 0.00000 0.00323 -3.13558 D33 -3.14022 0.00111 0.00212 0.00000 0.00169 -3.13854 D34 -0.00093 -0.00025 -0.00060 0.00000 -0.00076 -0.00169 D35 0.39978 0.06504 0.10927 0.00000 0.10809 0.50786 D36 -2.96941 0.02907 0.05046 0.00000 0.04904 -2.92037 D37 -1.15532 0.01851 0.02157 0.00000 0.02418 -1.13114 D38 3.11503 0.05690 0.07459 0.00000 0.07459 -3.09357 Item Value Threshold Converged? Maximum Force 0.151507 0.000450 NO RMS Force 0.033366 0.000300 NO Maximum Displacement 1.051035 0.001800 NO RMS Displacement 0.225063 0.001200 NO Predicted change in Energy=-9.980728D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.552202 -2.845067 0.011419 2 6 0 -2.180080 -2.939207 0.020157 3 6 0 -1.323491 -1.752998 0.017169 4 6 0 -2.005885 -0.475931 0.007412 5 6 0 -3.411090 -0.436749 0.013074 6 6 0 -4.172893 -1.584789 0.008734 7 1 0 0.769052 -2.878670 0.161371 8 1 0 -4.175745 -3.745297 0.014568 9 1 0 -1.702568 -3.924438 0.037090 10 6 0 0.147766 -2.029074 -0.085197 11 6 0 -1.242991 0.910591 0.038621 12 1 0 -3.896801 0.544716 0.013866 13 1 0 -5.265252 -1.529125 0.007637 14 16 0 0.970377 0.212191 -0.324166 15 1 0 -2.003092 1.695851 0.110155 16 1 0 -1.127665 0.823277 -1.085260 17 1 0 0.137866 -2.240300 -1.200641 18 8 0 0.323828 1.824424 0.287594 19 8 0 2.645115 0.418944 -0.250596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375375 0.000000 3 C 2.481894 1.463163 0.000000 4 C 2.829119 2.469461 1.447984 0.000000 5 C 2.412448 2.788858 2.467914 1.405763 0.000000 6 C 1.404836 2.409540 2.854376 2.434234 1.377809 7 H 4.323985 2.953132 2.380476 3.673844 4.843403 8 H 1.095093 2.152321 3.479168 3.923913 3.395760 9 H 2.141693 1.094982 2.204370 3.461948 3.883761 10 C 3.790111 2.501661 1.500431 2.656886 3.900079 11 C 4.408873 3.962249 2.664891 1.582853 2.552770 12 H 3.407255 3.883928 3.449845 2.148796 1.095076 13 H 2.160152 3.392163 3.948125 3.425301 2.152029 14 S 5.469292 4.469368 3.039787 3.072717 4.442084 15 H 4.798898 4.639309 3.516399 2.174212 2.557316 16 H 4.531868 4.060272 2.809073 1.911320 2.829847 17 H 3.930832 2.711401 1.963693 3.027880 4.161849 18 O 6.074868 5.388252 3.947751 3.285985 4.374686 19 O 7.009219 5.884980 4.531982 4.743329 6.122038 6 7 8 9 10 6 C 0.000000 7 H 5.110797 0.000000 8 H 2.160517 5.022311 0.000000 9 H 3.402539 2.686630 2.479758 0.000000 10 C 4.344457 1.081020 4.652753 2.651621 0.000000 11 C 3.848655 4.292072 5.502628 4.856822 3.254407 12 H 2.147335 5.788913 4.299072 4.978809 4.795074 13 H 1.093776 6.185283 2.469512 4.293147 5.436849 14 S 5.458314 3.135235 6.500693 4.938303 2.399388 15 H 3.934580 5.349172 5.859662 5.628792 4.305743 16 H 4.033487 4.342353 5.601096 4.912330 3.280664 17 H 4.524923 1.631254 4.727471 2.784870 1.135310 18 O 5.649867 4.725806 7.165367 6.100692 3.875489 19 O 7.111078 3.816227 7.995957 6.152242 3.500986 11 12 13 14 15 11 C 0.000000 12 H 2.679027 0.000000 13 H 4.704440 2.484656 0.000000 14 S 2.349122 4.890221 6.482695 0.000000 15 H 1.095219 2.218224 4.588318 3.351328 0.000000 16 H 1.133152 2.992288 4.883425 2.313973 1.719528 17 H 3.656589 5.050731 5.582059 2.734226 4.668530 18 O 1.830847 4.418856 6.523993 1.841622 2.337215 19 O 3.929723 6.548467 8.150801 1.689055 4.833887 16 17 18 19 16 H 0.000000 17 H 3.316682 0.000000 18 O 2.234694 4.332597 0.000000 19 O 3.885102 3.776302 2.766476 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.336629 -0.658109 -0.020789 2 6 0 2.184966 -1.404107 -0.114692 3 6 0 0.859722 -0.783966 -0.115104 4 6 0 0.833461 0.660231 -0.013804 5 6 0 2.041222 1.375209 0.065502 6 6 0 3.264907 0.742011 0.069123 7 1 0 -0.414317 -2.770296 -0.428127 8 1 0 4.319240 -1.141535 -0.022931 9 1 0 2.248253 -2.493978 -0.199320 10 6 0 -0.293520 -1.743816 -0.111346 11 6 0 -0.506389 1.502719 -0.034754 12 1 0 1.987500 2.466895 0.132786 13 1 0 4.191332 1.319454 0.137265 14 16 0 -2.110315 -0.201615 0.167830 15 1 0 -0.222788 2.560570 -0.029595 16 1 0 -0.600992 1.298985 1.075911 17 1 0 -0.218221 -1.994502 0.993378 18 8 0 -2.310865 1.557347 -0.339518 19 8 0 -3.670503 -0.827444 0.003336 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2296541 0.5712889 0.4595121 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 324.5999003877 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.001073 0.003148 -0.018309 Ang= 2.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.235352366859 A.U. after 21 cycles NFock= 20 Conv=0.50D-08 -V/T= 1.0071 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006164491 -0.000493048 0.000497653 2 6 0.030375554 0.023302869 0.000590121 3 6 -0.017199899 -0.005576101 0.020889418 4 6 0.065871699 -0.023788278 0.046245552 5 6 0.008660338 0.017131155 0.000254659 6 6 -0.007362867 -0.005625877 -0.002196093 7 1 -0.007464366 0.013833358 0.026342288 8 1 0.001750404 0.001098852 0.000161702 9 1 0.000132208 0.003996108 0.000201401 10 6 -0.026353815 0.051738299 -0.047640462 11 6 0.002409480 0.019923463 -0.062432494 12 1 -0.001428352 -0.001198924 0.001011572 13 1 0.001799987 0.000901482 0.000023707 14 16 0.123051483 0.031130713 0.005935312 15 1 0.014860368 0.008113589 0.020513744 16 1 0.007976774 0.021628565 -0.005848066 17 1 0.018532151 0.012992177 0.001815309 18 8 -0.071779665 -0.143041596 -0.009216088 19 8 -0.137666991 -0.026066805 0.002850765 ------------------------------------------------------------------- Cartesian Forces: Max 0.143041596 RMS 0.038378245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.241142693 RMS 0.053785962 Search for a local minimum. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00242 0.01198 0.01339 Eigenvalues --- 0.01826 0.01994 0.02027 0.02128 0.02159 Eigenvalues --- 0.02213 0.02278 0.02463 0.03581 0.06705 Eigenvalues --- 0.06843 0.08615 0.13553 0.14967 0.15634 Eigenvalues --- 0.15943 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16617 0.18546 0.22000 0.22142 0.22359 Eigenvalues --- 0.22814 0.24419 0.24702 0.24978 0.28857 Eigenvalues --- 0.31006 0.32821 0.33642 0.33662 0.33682 Eigenvalues --- 0.33689 0.39133 0.39310 0.40613 0.42178 Eigenvalues --- 0.42550 0.47020 0.48615 0.49828 0.86508 Eigenvalues --- 2.87711 RFO step: Lambda=-2.13082938D-01 EMin= 2.28974819D-03 Quartic linear search produced a step of -0.15414. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.18523996 RMS(Int)= 0.01855034 Iteration 2 RMS(Cart)= 0.02421560 RMS(Int)= 0.00176202 Iteration 3 RMS(Cart)= 0.00024697 RMS(Int)= 0.00175694 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00175694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59908 0.02053 0.00018 0.01062 0.01074 2.60982 R2 2.65476 0.02205 0.00267 0.00162 0.00419 2.65894 R3 2.06943 -0.00190 0.00075 -0.00355 -0.00280 2.06663 R4 2.76498 -0.04313 -0.00622 -0.05483 -0.06101 2.70397 R5 2.06922 -0.00353 0.00082 -0.00604 -0.00522 2.06399 R6 2.73629 -0.11422 -0.00670 -0.06570 -0.07230 2.66399 R7 2.83540 -0.02812 -0.03138 -0.00171 -0.03309 2.80231 R8 2.65651 -0.01675 0.00180 -0.01139 -0.00953 2.64698 R9 2.99116 -0.10778 0.00231 -0.08767 -0.08536 2.90580 R10 2.60368 0.01311 -0.00043 0.01091 0.01043 2.61411 R11 2.06939 -0.00044 0.00078 -0.00182 -0.00105 2.06835 R12 2.06694 -0.00175 0.00093 -0.00293 -0.00201 2.06493 R13 2.04283 -0.00915 -0.00452 0.00926 0.00474 2.04757 R14 2.14543 -0.00436 -0.01672 0.01730 0.00058 2.14601 R15 2.06966 -0.00316 0.00196 -0.00836 -0.00640 2.06326 R16 2.14135 0.00495 -0.00122 0.01160 0.01037 2.15172 R17 3.45980 -0.14286 0.02214 -0.27102 -0.24888 3.21092 R18 3.48016 -0.01248 0.02655 -0.08936 -0.06282 3.41734 R19 3.19185 -0.13957 0.03410 -0.27562 -0.24152 2.95033 A1 2.09693 0.00262 0.00086 -0.00220 -0.00150 2.09543 A2 2.10803 -0.00215 -0.00045 -0.00058 -0.00095 2.10708 A3 2.07819 -0.00046 -0.00040 0.00274 0.00241 2.08060 A4 2.12769 -0.02409 -0.00296 -0.01056 -0.01354 2.11415 A5 2.09064 0.01398 0.00202 0.00960 0.01163 2.10227 A6 2.06483 0.01011 0.00094 0.00094 0.00189 2.06672 A7 2.02543 0.01853 0.00400 0.02276 0.02692 2.05235 A8 2.00978 0.10068 0.00271 0.02840 0.03103 2.04081 A9 2.24456 -0.11915 -0.00694 -0.05003 -0.05709 2.18747 A10 2.08937 0.05312 0.00182 0.01468 0.01660 2.10597 A11 2.14753 -0.18719 -0.02157 -0.02707 -0.04874 2.09879 A12 2.04574 0.13404 0.01979 0.01176 0.03140 2.07714 A13 2.12875 -0.04267 -0.00399 -0.01863 -0.02260 2.10615 A14 2.05822 0.02321 0.00194 0.01243 0.01436 2.07257 A15 2.09619 0.01947 0.00205 0.00619 0.00823 2.10442 A16 2.09809 -0.00752 0.00028 -0.00622 -0.00609 2.09200 A17 2.07934 0.00478 -0.00023 0.00489 0.00474 2.08408 A18 2.10574 0.00273 -0.00005 0.00132 0.00134 2.10708 A19 2.33587 -0.01456 0.00468 -0.10204 -0.09733 2.23854 A20 1.66364 0.03635 -0.03340 0.03655 0.00325 1.66689 A21 1.65378 0.00247 0.01152 0.01922 0.03090 1.68468 A22 1.87009 0.13248 -0.00146 0.10099 0.09571 1.96580 A23 1.53279 0.03686 -0.01481 0.10448 0.09434 1.62713 A24 2.59130 -0.24114 -0.00585 -0.15743 -0.16435 2.42695 A25 1.76263 0.00037 -0.00065 0.00217 -0.00310 1.75953 A26 1.79998 0.09622 0.00846 0.03274 0.03865 1.83863 A27 1.65714 -0.00769 0.00995 -0.03210 -0.01255 1.64459 A28 1.79925 0.01687 -0.00430 0.04259 0.03830 1.83755 A29 1.38809 -0.05637 -0.00763 0.11203 0.10440 1.49250 D1 -0.00784 0.00059 0.00066 -0.00410 -0.00365 -0.01149 D2 3.12593 0.00135 0.00133 -0.00706 -0.00585 3.12008 D3 -3.14082 -0.00004 -0.00006 0.00073 0.00052 -3.14030 D4 -0.00705 0.00072 0.00060 -0.00222 -0.00168 -0.00873 D5 0.00148 -0.00083 -0.00015 0.00216 0.00189 0.00337 D6 -3.13544 0.00001 -0.00052 0.00512 0.00463 -3.13081 D7 3.13461 -0.00021 0.00057 -0.00261 -0.00223 3.13238 D8 -0.00231 0.00062 0.00019 0.00035 0.00051 -0.00180 D9 0.00225 -0.00062 -0.00020 -0.00245 -0.00238 -0.00013 D10 -3.05836 0.00482 0.00271 -0.01325 -0.01080 -3.06916 D11 -3.13163 -0.00140 -0.00086 0.00042 -0.00027 -3.13190 D12 0.09095 0.00404 0.00204 -0.01038 -0.00869 0.08226 D13 0.00950 0.00133 -0.00076 0.01110 0.01043 0.01994 D14 3.11470 0.00318 0.00114 -0.00970 -0.00802 3.10668 D15 3.05726 0.00843 -0.00338 0.02864 0.02496 3.08221 D16 -0.12073 0.01027 -0.00147 0.00784 0.00650 -0.11423 D17 -0.42247 -0.01827 0.00572 -0.02632 -0.02073 -0.44320 D18 1.35460 0.01728 -0.01077 0.00728 -0.00375 1.35085 D19 2.81226 -0.02174 0.00824 -0.04352 -0.03502 2.77724 D20 -1.69386 0.01381 -0.00826 -0.00992 -0.01804 -1.71190 D21 -0.01628 -0.00132 0.00133 -0.01344 -0.01222 -0.02851 D22 3.13285 -0.00212 0.00073 -0.01064 -0.01011 3.12274 D23 -3.12357 0.00349 0.00012 0.00698 0.00765 -3.11593 D24 0.02556 0.00269 -0.00048 0.00978 0.00976 0.03532 D25 -3.05840 0.01622 -0.00914 0.10514 0.09885 -2.95955 D26 1.46492 0.00183 -0.00416 0.06875 0.05881 1.52373 D27 -0.20910 -0.01220 0.00077 -0.01995 -0.01658 -0.22569 D28 0.04765 0.01665 -0.00754 0.08491 0.08044 0.12809 D29 -1.71221 0.00226 -0.00257 0.04853 0.04040 -1.67181 D30 2.89695 -0.01177 0.00237 -0.04018 -0.03499 2.86196 D31 0.01076 0.00072 -0.00087 0.00654 0.00578 0.01654 D32 -3.13558 -0.00013 -0.00050 0.00355 0.00301 -3.13257 D33 -3.13854 0.00154 -0.00026 0.00371 0.00365 -3.13488 D34 -0.00169 0.00070 0.00012 0.00072 0.00089 -0.00081 D35 0.50786 -0.00035 -0.01666 0.15256 0.13458 0.64244 D36 -2.92037 -0.02275 -0.00756 0.03696 0.03194 -2.88843 D37 -1.13114 -0.01084 -0.00373 0.03552 0.03058 -1.10056 D38 -3.09357 0.03585 -0.01150 0.17903 0.16753 -2.92604 Item Value Threshold Converged? Maximum Force 0.241143 0.000450 NO RMS Force 0.053786 0.000300 NO Maximum Displacement 1.009674 0.001800 NO RMS Displacement 0.191282 0.001200 NO Predicted change in Energy=-1.472768D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468945 -2.837793 0.015754 2 6 0 -2.088144 -2.863288 0.023572 3 6 0 -1.325787 -1.652514 0.007791 4 6 0 -2.035200 -0.434534 -0.016157 5 6 0 -3.435782 -0.423171 0.000020 6 6 0 -4.151088 -1.607191 0.005902 7 1 0 0.764675 -2.622813 0.234672 8 1 0 -4.045066 -3.767250 0.029131 9 1 0 -1.552218 -3.814574 0.051492 10 6 0 0.148434 -1.788155 -0.077780 11 6 0 -1.278189 0.903596 0.012302 12 1 0 -3.954479 0.540640 -0.001332 13 1 0 -5.243766 -1.599345 0.010044 14 16 0 0.855683 -0.027808 -0.493396 15 1 0 -1.939802 1.757288 0.172212 16 1 0 -1.159657 0.934284 -1.119735 17 1 0 0.172257 -2.019177 -1.189395 18 8 0 0.288635 1.485504 0.318136 19 8 0 2.382689 -0.115352 -0.180228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381059 0.000000 3 C 2.449097 1.430877 0.000000 4 C 2.798624 2.429655 1.409722 0.000000 5 C 2.414900 2.787625 2.442012 1.400721 0.000000 6 C 1.407052 2.415332 2.825665 2.419213 1.383329 7 H 4.244724 2.870709 2.315812 3.562412 4.747349 8 H 1.093611 2.155626 3.444857 3.892121 3.399256 9 H 2.151563 1.092219 2.174323 3.415043 3.879700 10 C 3.767748 2.483639 1.482919 2.569892 3.836123 11 C 4.335598 3.852995 2.556558 1.537683 2.532917 12 H 3.413186 3.882080 3.423453 2.152862 1.094523 13 H 2.164203 3.399366 3.918341 3.413556 2.156917 14 S 5.182437 4.119869 2.765804 2.958105 4.337792 15 H 4.845361 4.625345 3.468544 2.201969 2.649907 16 H 4.566258 4.073180 2.826737 1.964211 2.877026 17 H 3.921846 2.700598 1.952392 2.959805 4.120666 18 O 5.736004 4.964659 3.542575 3.032905 4.197085 19 O 6.456912 5.251765 4.018832 4.432442 5.829395 6 7 8 9 10 6 C 0.000000 7 H 5.024793 0.000000 8 H 2.162784 4.948292 0.000000 9 H 3.410094 2.611866 2.493398 0.000000 10 C 4.304142 1.083528 4.638285 2.648642 0.000000 11 C 3.815447 4.081458 5.428876 4.726284 3.047768 12 H 2.156822 5.686259 4.308950 4.974086 4.718371 13 H 1.092714 6.099124 2.477309 4.305402 5.396220 14 S 5.273661 2.696742 6.186583 4.520452 1.942102 15 H 4.029536 5.148143 5.913808 5.586630 4.122304 16 H 4.083480 4.265022 5.634705 4.906886 3.195066 17 H 4.504418 1.656292 4.725080 2.781559 1.135617 18 O 5.419723 4.136647 6.815858 5.616998 3.300492 19 O 6.704511 3.012884 7.395690 5.405685 2.792966 11 12 13 14 15 11 C 0.000000 12 H 2.700824 0.000000 13 H 4.689405 2.498384 0.000000 14 S 2.382573 4.868564 6.318739 0.000000 15 H 1.091830 2.359930 4.712691 3.382948 0.000000 16 H 1.138640 3.035920 4.937168 2.319379 1.719038 17 H 3.477135 4.999410 5.563113 2.217439 4.536128 18 O 1.699144 4.358767 6.341820 1.808380 2.249688 19 O 3.804912 6.373541 7.771825 1.561245 4.723868 16 17 18 19 16 H 0.000000 17 H 3.240645 0.000000 18 O 2.113970 3.816934 0.000000 19 O 3.812169 3.086904 2.682568 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.136187 -0.853971 -0.030367 2 6 0 1.899051 -1.460393 -0.125609 3 6 0 0.694231 -0.688545 -0.117325 4 6 0 0.816550 0.711626 -0.008356 5 6 0 2.078602 1.314993 0.063722 6 6 0 3.229085 0.546887 0.063253 7 1 0 -0.773311 -2.437088 -0.507071 8 1 0 4.052895 -1.450263 -0.038556 9 1 0 1.820318 -2.545779 -0.218773 10 6 0 -0.584497 -1.439390 -0.128944 11 6 0 -0.435716 1.603434 -0.039621 12 1 0 2.137565 2.405932 0.129721 13 1 0 4.213759 1.016206 0.127908 14 16 0 -1.990274 -0.169897 0.299936 15 1 0 -0.193841 2.664362 -0.129184 16 1 0 -0.604184 1.516773 1.083148 17 1 0 -0.555168 -1.721549 0.970671 18 8 0 -2.086648 1.484648 -0.423549 19 8 0 -3.320179 -0.876910 -0.111122 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3212814 0.6452238 0.5142206 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 333.3565408206 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999800 0.002583 -0.000258 0.019818 Ang= 2.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.751164662137E-01 A.U. after 19 cycles NFock= 18 Conv=0.40D-08 -V/T= 1.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007032153 0.000284005 0.000766176 2 6 0.014004962 0.008197477 0.000290120 3 6 -0.013582536 -0.015731667 0.021457810 4 6 0.047502088 0.001610440 0.042127485 5 6 -0.000376137 0.011767950 -0.001414642 6 6 -0.004210295 -0.005827336 -0.001622836 7 1 -0.003920854 0.009475845 0.023147914 8 1 0.001410251 0.001024838 0.000049919 9 1 -0.001105685 0.000943767 0.000194750 10 6 -0.010597124 0.042624148 -0.051362850 11 6 0.027157398 0.033987251 -0.052830600 12 1 -0.000861122 -0.001798840 0.000880771 13 1 0.001687095 0.000702723 0.000050224 14 16 0.090630133 0.005901756 0.033031496 15 1 0.009992116 0.002461424 0.019619659 16 1 -0.000838388 0.016527842 -0.003344048 17 1 0.011685405 -0.009660366 -0.006743290 18 8 -0.088391654 -0.104805793 -0.012483661 19 8 -0.073153500 0.002314537 -0.011814394 ------------------------------------------------------------------- Cartesian Forces: Max 0.104805793 RMS 0.029670838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.124533927 RMS 0.029511829 Search for a local minimum. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.60D-01 DEPred=-1.47D-01 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 5.44D-01 DXNew= 8.4853D-01 1.6320D+00 Trust test= 1.09D+00 RLast= 5.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00231 0.00282 0.01215 0.01724 Eigenvalues --- 0.01989 0.02001 0.02071 0.02129 0.02159 Eigenvalues --- 0.02212 0.02276 0.02450 0.03452 0.06871 Eigenvalues --- 0.07292 0.09248 0.13896 0.14807 0.15406 Eigenvalues --- 0.15921 0.15998 0.15999 0.16000 0.16025 Eigenvalues --- 0.16447 0.19356 0.21882 0.21999 0.22205 Eigenvalues --- 0.22677 0.24535 0.24743 0.25289 0.30973 Eigenvalues --- 0.32640 0.33503 0.33659 0.33675 0.33686 Eigenvalues --- 0.34014 0.39122 0.39467 0.40622 0.42336 Eigenvalues --- 0.42974 0.46539 0.48533 0.49851 0.73712 Eigenvalues --- 2.36155 RFO step: Lambda=-1.29277966D-01 EMin= 2.24866589D-03 Quartic linear search produced a step of 0.45427. Iteration 1 RMS(Cart)= 0.28760967 RMS(Int)= 0.03588338 Iteration 2 RMS(Cart)= 0.09627933 RMS(Int)= 0.00775471 Iteration 3 RMS(Cart)= 0.00885063 RMS(Int)= 0.00387314 Iteration 4 RMS(Cart)= 0.00004634 RMS(Int)= 0.00387308 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00387308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60982 0.01257 0.00488 0.01683 0.02168 2.63150 R2 2.65894 0.01033 0.00190 0.00193 0.00375 2.66269 R3 2.06663 -0.00161 -0.00127 -0.00493 -0.00621 2.06042 R4 2.70397 -0.01597 -0.02772 -0.02738 -0.05505 2.64891 R5 2.06399 -0.00136 -0.00237 -0.00380 -0.00617 2.05782 R6 2.66399 -0.04735 -0.03285 -0.04336 -0.07611 2.58788 R7 2.80231 -0.00468 -0.01503 0.01756 0.00253 2.80484 R8 2.64698 -0.00296 -0.00433 -0.00029 -0.00459 2.64239 R9 2.90580 -0.05550 -0.03878 -0.08116 -0.11993 2.78587 R10 2.61411 0.00909 0.00474 0.01513 0.01981 2.63392 R11 2.06835 -0.00118 -0.00047 -0.00444 -0.00492 2.06343 R12 2.06493 -0.00168 -0.00091 -0.00515 -0.00606 2.05887 R13 2.04757 -0.00285 0.00215 0.01075 0.01290 2.06047 R14 2.14601 0.00881 0.00026 0.04719 0.04746 2.19346 R15 2.06326 -0.00126 -0.00291 -0.00606 -0.00897 2.05429 R16 2.15172 0.00368 0.00471 0.01169 0.01640 2.16812 R17 3.21092 -0.09690 -0.11306 -0.19682 -0.30988 2.90104 R18 3.41734 -0.01092 -0.02854 -0.06431 -0.09285 3.32449 R19 2.95033 -0.07405 -0.10972 -0.16671 -0.27642 2.67390 A1 2.09543 0.00198 -0.00068 0.00134 0.00028 2.09571 A2 2.10708 -0.00166 -0.00043 -0.00210 -0.00242 2.10467 A3 2.08060 -0.00029 0.00110 0.00099 0.00219 2.08279 A4 2.11415 -0.01395 -0.00615 -0.01498 -0.02145 2.09270 A5 2.10227 0.00652 0.00529 0.00111 0.00635 2.10862 A6 2.06672 0.00747 0.00086 0.01413 0.01497 2.08169 A7 2.05235 0.01176 0.01223 0.02060 0.03253 2.08488 A8 2.04081 0.05587 0.01410 0.06700 0.08081 2.12163 A9 2.18747 -0.06787 -0.02593 -0.09036 -0.11626 2.07121 A10 2.10597 0.02204 0.00754 0.01260 0.02003 2.12600 A11 2.09879 -0.08295 -0.02214 -0.03185 -0.05397 2.04482 A12 2.07714 0.06076 0.01426 0.01913 0.03336 2.11050 A13 2.10615 -0.02015 -0.01027 -0.01778 -0.02843 2.07772 A14 2.07257 0.01173 0.00652 0.01323 0.01971 2.09228 A15 2.10442 0.00846 0.00374 0.00483 0.00853 2.11295 A16 2.09200 -0.00158 -0.00277 -0.00054 -0.00368 2.08832 A17 2.08408 0.00152 0.00215 0.00190 0.00418 2.08826 A18 2.10708 0.00005 0.00061 -0.00145 -0.00071 2.10637 A19 2.23854 -0.01181 -0.04421 -0.03088 -0.07406 2.16449 A20 1.66689 0.02445 0.00148 0.10675 0.11021 1.77710 A21 1.68468 -0.00239 0.01404 -0.03726 -0.01989 1.66479 A22 1.96580 0.06602 0.04348 0.09415 0.12566 2.09146 A23 1.62713 0.02528 0.04286 0.05146 0.10267 1.72980 A24 2.42695 -0.12453 -0.07466 -0.16057 -0.23604 2.19091 A25 1.75953 -0.00323 -0.00141 -0.00327 -0.01531 1.74423 A26 1.83863 0.04169 0.01756 0.02875 0.03956 1.87819 A27 1.64459 0.01637 -0.00570 0.04214 0.05605 1.70064 A28 1.83755 -0.00017 0.01740 -0.00445 0.01295 1.85050 A29 1.49250 0.07461 0.04743 0.36324 0.41067 1.90317 D1 -0.01149 0.00059 -0.00166 0.00718 0.00622 -0.00527 D2 3.12008 0.00450 -0.00266 0.03846 0.03632 -3.12678 D3 -3.14030 -0.00171 0.00024 -0.01446 -0.01369 3.12919 D4 -0.00873 0.00220 -0.00076 0.01681 0.01642 0.00768 D5 0.00337 -0.00328 0.00086 -0.02714 -0.02592 -0.02255 D6 -3.13081 -0.00082 0.00211 -0.01272 -0.01048 -3.14129 D7 3.13238 -0.00103 -0.00101 -0.00585 -0.00629 3.12608 D8 -0.00180 0.00143 0.00023 0.00857 0.00914 0.00734 D9 -0.00013 0.00427 -0.00108 0.04182 0.04030 0.04017 D10 -3.06916 0.01069 -0.00491 0.08501 0.08140 -2.98775 D11 -3.13190 0.00045 -0.00012 0.01124 0.01071 -3.12119 D12 0.08226 0.00686 -0.00395 0.05443 0.05181 0.13406 D13 0.01994 -0.00622 0.00474 -0.07190 -0.06798 -0.04805 D14 3.10668 -0.00778 -0.00364 -0.07393 -0.07816 3.02852 D15 3.08221 -0.00716 0.01134 -0.11132 -0.09904 2.98317 D16 -0.11423 -0.00871 0.00295 -0.11336 -0.10922 -0.22345 D17 -0.44320 -0.02199 -0.00942 -0.11312 -0.12093 -0.56413 D18 1.35085 -0.00808 -0.00170 -0.08161 -0.08434 1.26651 D19 2.77724 -0.01930 -0.01591 -0.07209 -0.08698 2.69026 D20 -1.71190 -0.00539 -0.00820 -0.04058 -0.05039 -1.76229 D21 -0.02851 0.00405 -0.00555 0.05449 0.04862 0.02011 D22 3.12274 -0.00007 -0.00459 0.02141 0.01648 3.13922 D23 -3.11593 0.01003 0.00347 0.05808 0.06189 -3.05404 D24 0.03532 0.00591 0.00443 0.02500 0.02976 0.06507 D25 -2.95955 0.01313 0.04490 -0.08556 -0.03519 -2.99474 D26 1.52373 -0.00473 0.02671 -0.11929 -0.10388 1.41985 D27 -0.22569 -0.02689 -0.00753 -0.20273 -0.20452 -0.43021 D28 0.12809 0.01049 0.03654 -0.08773 -0.04566 0.08244 D29 -1.67181 -0.00737 0.01835 -0.12146 -0.11435 -1.78616 D30 2.86196 -0.02953 -0.01589 -0.20490 -0.21499 2.64697 D31 0.01654 0.00063 0.00263 -0.00368 -0.00102 0.01552 D32 -3.13257 -0.00186 0.00137 -0.01828 -0.01659 3.13402 D33 -3.13488 0.00484 0.00166 0.03006 0.03157 -3.10331 D34 -0.00081 0.00235 0.00040 0.01545 0.01599 0.01519 D35 0.64244 0.00045 0.06113 -0.17284 -0.12034 0.52210 D36 -2.88843 -0.03096 0.01451 -0.27126 -0.25068 -3.13911 D37 -1.10056 -0.02379 0.01389 -0.25824 -0.24179 -1.34235 D38 -2.92604 0.01032 0.07610 -0.27983 -0.20372 -3.12976 Item Value Threshold Converged? Maximum Force 0.124534 0.000450 NO RMS Force 0.029512 0.000300 NO Maximum Displacement 1.395547 0.001800 NO RMS Displacement 0.317349 0.001200 NO Predicted change in Energy=-1.779861D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.420003 -2.818693 0.146089 2 6 0 -2.033747 -2.796035 0.016018 3 6 0 -1.367039 -1.573814 -0.146968 4 6 0 -2.084710 -0.407617 -0.129030 5 6 0 -3.477794 -0.401242 -0.008600 6 6 0 -4.151412 -1.614631 0.120379 7 1 0 0.810944 -2.251299 -0.148272 8 1 0 -3.951037 -3.763901 0.261834 9 1 0 -1.457860 -3.720238 0.020462 10 6 0 0.078038 -1.515628 -0.480709 11 6 0 -1.320983 0.853031 -0.157379 12 1 0 -4.018318 0.547415 0.004502 13 1 0 -5.235766 -1.640425 0.223038 14 16 0 0.995889 -0.483495 0.087339 15 1 0 -1.833973 1.799580 -0.006919 16 1 0 -1.115970 0.915921 -1.284481 17 1 0 0.079499 -1.854394 -1.590903 18 8 0 0.127942 1.029201 0.318341 19 8 0 2.310549 -0.255388 0.558264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392529 0.000000 3 C 2.418733 1.401745 0.000000 4 C 2.769835 2.393361 1.369448 0.000000 5 C 2.423084 2.796589 2.418544 1.398294 0.000000 6 C 1.409037 2.427161 2.797476 2.406313 1.393811 7 H 4.278960 2.901034 2.280921 3.432834 4.672846 8 H 1.090327 2.161757 3.411839 3.860129 3.406548 9 H 2.163000 1.088952 2.154860 3.374722 3.885449 10 C 3.785122 2.519090 1.484257 2.455372 3.756153 11 C 4.240228 3.722067 2.427304 1.474217 2.499434 12 H 3.421800 3.888099 3.398798 2.160730 1.091920 13 H 2.165925 3.410456 3.886950 3.401899 2.163260 14 S 4.995668 3.812037 2.612877 3.089121 4.475467 15 H 4.885423 4.600013 3.408435 2.224747 2.746957 16 H 4.615457 4.038840 2.748772 2.006309 2.990151 17 H 4.024118 2.816858 2.063043 2.985639 4.155679 18 O 5.236781 4.404172 3.037625 2.675895 3.892864 19 O 6.291236 5.061801 3.969919 4.451275 5.817862 6 7 8 9 10 6 C 0.000000 7 H 5.010239 0.000000 8 H 2.163221 5.013244 0.000000 9 H 3.420349 2.708086 2.505215 0.000000 10 C 4.273097 1.090356 4.673281 2.733215 0.000000 11 C 3.765346 3.765908 5.330008 4.578773 2.769901 12 H 2.169236 5.583718 4.319514 4.976853 4.612126 13 H 1.089508 6.088820 2.482173 4.317317 5.361655 14 S 5.270224 1.792999 5.938316 4.062249 1.493461 15 H 4.128386 4.839957 5.958735 5.532686 3.856277 16 H 4.194190 3.877531 5.685898 4.828430 2.825622 17 H 4.570184 1.665452 4.829500 2.905399 1.160731 18 O 5.034074 3.383179 6.294052 5.016042 2.667794 19 O 6.617871 2.594546 7.183662 5.147361 2.766184 11 12 13 14 15 11 C 0.000000 12 H 2.719415 0.000000 13 H 4.656991 2.513282 0.000000 14 S 2.685905 5.119756 6.339591 0.000000 15 H 1.087084 2.517819 4.843420 3.637229 0.000000 16 H 1.147320 3.197013 5.077424 2.881008 1.711300 17 H 3.368456 5.010599 5.620338 2.352792 4.418361 18 O 1.535164 4.185938 5.992107 1.759245 2.132695 19 O 3.863776 6.403569 7.679685 1.414968 4.660406 16 17 18 19 16 H 0.000000 17 H 3.032769 0.000000 18 O 2.032040 3.458711 0.000000 19 O 4.063091 3.486161 2.543915 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939226 -1.065703 -0.221663 2 6 0 1.629329 -1.507403 -0.053714 3 6 0 0.599042 -0.578525 0.147747 4 6 0 0.886414 0.760313 0.129924 5 6 0 2.193377 1.231594 -0.028086 6 6 0 3.228293 0.313118 -0.195597 7 1 0 -1.227804 -1.943383 0.196709 8 1 0 3.750867 -1.778977 -0.367587 9 1 0 1.394281 -2.570676 -0.058047 10 6 0 -0.771780 -1.007723 0.521452 11 6 0 -0.252292 1.693983 0.200091 12 1 0 2.386408 2.306251 -0.039922 13 1 0 4.255577 0.651020 -0.328020 14 16 0 -1.998195 -0.336831 -0.004131 15 1 0 -0.088785 2.758403 0.051677 16 1 0 -0.431348 1.677284 1.333231 17 1 0 -0.625763 -1.335108 1.625442 18 8 0 -1.691239 1.380219 -0.233171 19 8 0 -3.327758 -0.556899 -0.435368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4952753 0.6773226 0.5487829 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4795955242 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999442 0.006373 0.001209 0.032760 Ang= 3.83 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.980541386804E-01 A.U. after 22 cycles NFock= 21 Conv=0.58D-08 -V/T= 1.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002788827 0.002548214 0.000229863 2 6 -0.001844475 -0.009913100 -0.001024742 3 6 0.011570340 -0.033758328 0.000146789 4 6 -0.002337802 0.025255743 0.032362278 5 6 -0.009703253 -0.001569020 0.002833581 6 6 0.001378594 -0.002430532 -0.000164761 7 1 -0.003929206 -0.060720396 0.009830912 8 1 0.001154633 0.000539529 0.000304042 9 1 -0.001633405 -0.000603618 0.000751004 10 6 -0.127230938 -0.135782765 -0.102174477 11 6 0.057893779 0.037213420 -0.047108272 12 1 -0.000162605 -0.001901932 -0.000048024 13 1 0.000889464 0.000452321 -0.000666301 14 16 0.150219819 0.181609380 0.086702213 15 1 0.000389880 -0.000176925 0.018766604 16 1 -0.000075863 0.008276636 0.001886021 17 1 0.002610805 0.012480971 0.006735452 18 8 -0.076122129 -0.025118942 -0.008881085 19 8 -0.000278813 0.003599343 -0.000481097 ------------------------------------------------------------------- Cartesian Forces: Max 0.181609380 RMS 0.047616606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.786234336 RMS 0.171691788 Search for a local minimum. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 2.29D-02 DEPred=-1.78D-01 R=-1.29D-01 Trust test=-1.29D-01 RLast= 9.43D-01 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72886. Iteration 1 RMS(Cart)= 0.21447050 RMS(Int)= 0.01899499 Iteration 2 RMS(Cart)= 0.06924038 RMS(Int)= 0.00339730 Iteration 3 RMS(Cart)= 0.00354554 RMS(Int)= 0.00060409 Iteration 4 RMS(Cart)= 0.00000656 RMS(Int)= 0.00060408 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060408 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63150 -0.04566 -0.01580 0.00000 -0.01580 2.61570 R2 2.66269 -0.06915 -0.00273 0.00000 -0.00273 2.65997 R3 2.06042 -0.00100 0.00452 0.00000 0.00452 2.06494 R4 2.64891 0.03085 0.04012 0.00000 0.04012 2.68903 R5 2.05782 -0.00035 0.00450 0.00000 0.00450 2.06232 R6 2.58788 0.19851 0.05547 0.00000 0.05546 2.64335 R7 2.80484 -0.11312 -0.00184 0.00000 -0.00184 2.80300 R8 2.64239 0.05605 0.00334 0.00000 0.00334 2.64573 R9 2.78587 0.24306 0.08741 0.00000 0.08741 2.87328 R10 2.63392 -0.02119 -0.01444 0.00000 -0.01443 2.61949 R11 2.06343 -0.00157 0.00358 0.00000 0.00358 2.06701 R12 2.05887 -0.00096 0.00442 0.00000 0.00442 2.06329 R13 2.06047 0.04132 -0.00940 0.00000 -0.00940 2.05107 R14 2.19346 -0.01008 -0.03459 0.00000 -0.03459 2.15887 R15 2.05429 0.00226 0.00654 0.00000 0.00654 2.06083 R16 2.16812 -0.00141 -0.01196 0.00000 -0.01196 2.15617 R17 2.90104 0.11201 0.22586 0.00000 0.22586 3.12690 R18 3.32449 -0.09660 0.06768 0.00000 0.06768 3.39217 R19 2.67390 0.00016 0.20147 0.00000 0.20147 2.87538 A1 2.09571 -0.02069 -0.00020 0.00000 -0.00014 2.09557 A2 2.10467 0.00958 0.00176 0.00000 0.00175 2.10642 A3 2.08279 0.01103 -0.00160 0.00000 -0.00161 2.08118 A4 2.09270 0.06508 0.01563 0.00000 0.01569 2.10839 A5 2.10862 -0.03478 -0.00463 0.00000 -0.00462 2.10400 A6 2.08169 -0.03046 -0.01091 0.00000 -0.01090 2.07079 A7 2.08488 0.00169 -0.02371 0.00000 -0.02364 2.06124 A8 2.12163 -0.27888 -0.05890 0.00000 -0.05886 2.06277 A9 2.07121 0.27275 0.08474 0.00000 0.08473 2.15594 A10 2.12600 -0.17042 -0.01460 0.00000 -0.01456 2.11144 A11 2.04482 0.65575 0.03934 0.00000 0.03933 2.08415 A12 2.11050 -0.48412 -0.02432 0.00000 -0.02432 2.08618 A13 2.07772 0.11801 0.02072 0.00000 0.02079 2.09852 A14 2.09228 -0.05803 -0.01437 0.00000 -0.01436 2.07793 A15 2.11295 -0.06015 -0.00622 0.00000 -0.00621 2.10674 A16 2.08832 0.00541 0.00268 0.00000 0.00274 2.09106 A17 2.08826 -0.00205 -0.00305 0.00000 -0.00307 2.08519 A18 2.10637 -0.00330 0.00051 0.00000 0.00049 2.10687 A19 2.16449 -0.07677 0.05398 0.00000 0.05383 2.21831 A20 1.77710 0.01111 -0.08033 0.00000 -0.08072 1.69639 A21 1.66479 0.00520 0.01450 0.00000 0.01387 1.67866 A22 2.09146 -0.32633 -0.09159 0.00000 -0.08991 2.00155 A23 1.72980 -0.04090 -0.07483 0.00000 -0.07648 1.65332 A24 2.19091 0.72965 0.17204 0.00000 0.17253 2.36344 A25 1.74423 0.03597 0.01116 0.00000 0.01291 1.75714 A26 1.87819 -0.37801 -0.02883 0.00000 -0.02771 1.85048 A27 1.70064 -0.04728 -0.04085 0.00000 -0.04383 1.65681 A28 1.85050 -0.00894 -0.00944 0.00000 -0.00944 1.84106 A29 1.90317 0.78623 -0.29932 0.00000 -0.29932 1.60385 D1 -0.00527 0.01078 -0.00453 0.00000 -0.00468 -0.00996 D2 -3.12678 0.02016 -0.02648 0.00000 -0.02659 3.12981 D3 3.12919 -0.00223 0.00998 0.00000 0.00986 3.13905 D4 0.00768 0.00714 -0.01197 0.00000 -0.01204 -0.00436 D5 -0.02255 -0.00935 0.01889 0.00000 0.01881 -0.00374 D6 -3.14129 -0.01211 0.00764 0.00000 0.00762 -3.13367 D7 3.12608 0.00350 0.00459 0.00000 0.00446 3.13054 D8 0.00734 0.00074 -0.00666 0.00000 -0.00673 0.00061 D9 0.04017 0.01001 -0.02938 0.00000 -0.02926 0.01091 D10 -2.98775 0.03787 -0.05933 0.00000 -0.05961 -3.04737 D11 -3.12119 0.00070 -0.00780 0.00000 -0.00770 -3.12890 D12 0.13406 0.02856 -0.03776 0.00000 -0.03805 0.09601 D13 -0.04805 -0.02728 0.04955 0.00000 0.04972 0.00167 D14 3.02852 -0.02315 0.05697 0.00000 0.05712 3.08564 D15 2.98317 -0.08984 0.07219 0.00000 0.07198 3.05516 D16 -0.22345 -0.08571 0.07961 0.00000 0.07939 -0.14406 D17 -0.56413 0.00150 0.08814 0.00000 0.08784 -0.47629 D18 1.26651 -0.01392 0.06147 0.00000 0.06165 1.32816 D19 2.69026 0.04593 0.06340 0.00000 0.06322 2.75348 D20 -1.76229 0.03052 0.03672 0.00000 0.03703 -1.72526 D21 0.02011 0.03089 -0.03543 0.00000 -0.03538 -0.01527 D22 3.13922 0.02196 -0.01201 0.00000 -0.01196 3.12726 D23 -3.05404 -0.01570 -0.04511 0.00000 -0.04514 -3.09917 D24 0.06507 -0.02464 -0.02169 0.00000 -0.02172 0.04335 D25 -2.99474 -0.08384 0.02565 0.00000 0.02462 -2.97012 D26 1.41985 0.01161 0.07572 0.00000 0.07738 1.49723 D27 -0.43021 -0.16656 0.14907 0.00000 0.14843 -0.28178 D28 0.08244 -0.06786 0.03328 0.00000 0.03225 0.11469 D29 -1.78616 0.02759 0.08335 0.00000 0.08502 -1.70114 D30 2.64697 -0.15059 0.15670 0.00000 0.15606 2.80303 D31 0.01552 -0.01242 0.00074 0.00000 0.00074 0.01626 D32 3.13402 -0.00960 0.01209 0.00000 0.01203 -3.13714 D33 -3.10331 -0.00344 -0.02301 0.00000 -0.02297 -3.12628 D34 0.01519 -0.00063 -0.01166 0.00000 -0.01168 0.00351 D35 0.52210 0.10846 0.08771 0.00000 0.08900 0.61111 D36 -3.13911 -0.00264 0.18271 0.00000 0.18180 -2.95731 D37 -1.34235 -0.05922 0.17623 0.00000 0.17585 -1.16651 D38 -3.12976 -0.00369 0.14848 0.00000 0.14848 -2.98127 Item Value Threshold Converged? Maximum Force 0.786234 0.000450 NO RMS Force 0.171692 0.000300 NO Maximum Displacement 0.973200 0.001800 NO RMS Displacement 0.231375 0.001200 NO Predicted change in Energy=-7.431265D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.463451 -2.833385 0.033550 2 6 0 -2.079558 -2.844898 0.008397 3 6 0 -1.341465 -1.629180 -0.037502 4 6 0 -2.054107 -0.425540 -0.042924 5 6 0 -3.453551 -0.416502 -0.002305 6 6 0 -4.158773 -1.609542 0.025941 7 1 0 0.778787 -2.521684 0.130966 8 1 0 -4.028439 -3.768130 0.066408 9 1 0 -1.532274 -3.788936 0.025140 10 6 0 0.132229 -1.709386 -0.185552 11 6 0 -1.295137 0.891713 -0.017410 12 1 0 -3.978586 0.543033 0.005831 13 1 0 -5.250268 -1.611643 0.053496 14 16 0 0.926681 -0.163658 -0.343337 15 1 0 -1.917104 1.772532 0.145690 16 1 0 -1.152620 0.940063 -1.148435 17 1 0 0.150523 -1.964358 -1.299011 18 8 0 0.253034 1.353047 0.340794 19 8 0 2.398329 -0.165200 0.043268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384170 0.000000 3 C 2.440898 1.422976 0.000000 4 C 2.791024 2.420036 1.398798 0.000000 5 C 2.417169 2.790175 2.435720 1.400062 0.000000 6 C 1.407595 2.418584 2.818090 2.415827 1.386174 7 H 4.254790 2.879171 2.306602 3.528363 4.728872 8 H 1.092721 2.157280 3.435947 3.883664 3.401268 9 H 2.154668 1.091333 2.169074 3.404317 3.881413 10 C 3.773631 2.493793 1.483282 2.539423 3.816142 11 C 4.310515 3.818147 2.521399 1.520475 2.523966 12 H 3.415601 3.883863 3.416839 2.155024 1.093817 13 H 2.164663 3.402404 3.909901 3.410510 2.158626 14 S 5.151965 4.043543 2.717678 3.007313 4.400757 15 H 4.859859 4.622326 3.454932 2.210399 2.678514 16 H 4.579950 4.064900 2.805503 1.974768 2.906573 17 H 3.948638 2.730922 1.982367 2.967509 4.131180 18 O 5.606503 4.813961 3.402824 2.938284 4.121625 19 O 6.440480 5.218570 4.016942 4.460874 5.857451 6 7 8 9 10 6 C 0.000000 7 H 5.022204 0.000000 8 H 2.162898 4.966610 0.000000 9 H 3.412954 2.637827 2.496593 0.000000 10 C 4.297370 1.085380 4.648985 2.671982 0.000000 11 C 3.802442 3.996806 5.402971 4.686846 2.971761 12 H 2.160196 5.660455 4.311876 4.975014 4.691355 13 H 1.091845 6.097842 2.478602 4.308699 5.388689 14 S 5.299885 2.409797 6.141117 4.396007 1.745086 15 H 4.059290 5.070338 5.929836 5.576069 4.053793 16 H 4.112980 4.165440 5.649183 4.887213 3.097993 17 H 4.522325 1.658362 4.752019 2.813231 1.142426 18 O 5.323542 3.915863 6.680775 5.452243 3.109684 19 O 6.714314 2.860703 7.367835 5.346161 2.751742 11 12 13 14 15 11 C 0.000000 12 H 2.706107 0.000000 13 H 4.681333 2.502413 0.000000 14 S 2.481232 4.968196 6.356794 0.000000 15 H 1.090543 2.404358 4.750907 3.474923 0.000000 16 H 1.140994 3.078319 4.974592 2.487946 1.718197 17 H 3.448127 5.003915 5.578730 2.181342 4.508501 18 O 1.654682 4.321450 6.257656 1.795058 2.218903 19 O 3.842193 6.416233 7.784173 1.521583 4.731623 16 17 18 19 16 H 0.000000 17 H 3.186929 0.000000 18 O 2.089072 3.701979 0.000000 19 O 3.905253 3.176683 2.644975 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.091089 -0.925433 -0.088432 2 6 0 1.823704 -1.481142 -0.117553 3 6 0 0.665235 -0.657579 -0.050074 4 6 0 0.845164 0.727118 0.032846 5 6 0 2.128112 1.287490 0.047028 6 6 0 3.247094 0.470888 -0.003165 7 1 0 -0.927466 -2.301069 -0.337576 8 1 0 3.979454 -1.559777 -0.137983 9 1 0 1.693533 -2.561941 -0.194605 10 6 0 -0.659945 -1.318193 0.037172 11 6 0 -0.371144 1.639498 0.032419 12 1 0 2.232214 2.375100 0.099020 13 1 0 4.251258 0.899330 0.011636 14 16 0 -2.002514 -0.219792 0.227828 15 1 0 -0.143938 2.701202 -0.069797 16 1 0 -0.543084 1.567541 1.158086 17 1 0 -0.597790 -1.618852 1.137571 18 8 0 -1.968508 1.473769 -0.366249 19 8 0 -3.346471 -0.778863 -0.215384 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3964568 0.6510108 0.5200714 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 335.2073386838 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 -0.001843 0.000321 0.011030 Ang= -1.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999737 -0.007332 -0.000782 -0.021729 Ang= -2.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.417995823611E-01 A.U. after 18 cycles NFock= 17 Conv=0.64D-08 -V/T= 1.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005971229 0.001075033 0.000641869 2 6 0.010368765 0.004298646 -0.000835468 3 6 -0.007997978 -0.020747462 0.017236776 4 6 0.037030103 0.008955554 0.039755496 5 6 -0.002783548 0.008050697 -0.000608086 6 6 -0.002492367 -0.005113960 -0.001143171 7 1 -0.007439068 -0.006662328 0.021121374 8 1 0.001319478 0.000845143 0.000148782 9 1 -0.001186058 0.000475604 0.000360162 10 6 -0.017660966 -0.007339350 -0.022165100 11 6 0.041154990 0.033852275 -0.051255914 12 1 -0.000645066 -0.001761150 0.000612471 13 1 0.001385627 0.000648553 -0.000142481 14 16 0.077811542 0.068723667 -0.013433625 15 1 0.007946666 0.001089404 0.019446349 16 1 0.001016980 0.013666240 -0.000990778 17 1 0.007647276 -0.005805733 -0.006372312 18 8 -0.091065684 -0.086650293 -0.003292416 19 8 -0.048439462 -0.007600538 0.000916072 ------------------------------------------------------------------- Cartesian Forces: Max 0.091065684 RMS 0.026791406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.143070243 RMS 0.027932992 Search for a local minimum. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 ITU= 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00231 0.00673 0.01219 0.01981 Eigenvalues --- 0.01995 0.02128 0.02155 0.02162 0.02255 Eigenvalues --- 0.02291 0.02337 0.02734 0.04094 0.06853 Eigenvalues --- 0.07392 0.08447 0.14310 0.14983 0.15670 Eigenvalues --- 0.15878 0.15999 0.16000 0.16001 0.16030 Eigenvalues --- 0.16770 0.19184 0.21999 0.22143 0.22298 Eigenvalues --- 0.22835 0.24575 0.24745 0.25240 0.31014 Eigenvalues --- 0.32806 0.33637 0.33660 0.33680 0.33686 Eigenvalues --- 0.39094 0.39281 0.40609 0.42208 0.42388 Eigenvalues --- 0.45630 0.48470 0.49792 0.50596 0.85137 Eigenvalues --- 5.15241 RFO step: Lambda=-1.30700386D-01 EMin= 2.29076023D-03 Quartic linear search produced a step of 0.21396. Maximum step size ( 0.424) exceeded in Quadratic search. -- Step size scaled by 0.719 Iteration 1 RMS(Cart)= 0.09173129 RMS(Int)= 0.02028020 Iteration 2 RMS(Cart)= 0.02509314 RMS(Int)= 0.00181213 Iteration 3 RMS(Cart)= 0.00103639 RMS(Int)= 0.00169104 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00169104 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00169104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61570 -0.00214 0.00126 0.00729 0.00853 2.62423 R2 2.65997 -0.01094 0.00022 0.00023 0.00044 2.66041 R3 2.06494 -0.00140 -0.00036 -0.00298 -0.00334 2.06160 R4 2.68903 -0.00409 -0.00319 0.00085 -0.00235 2.68669 R5 2.06232 -0.00100 -0.00036 -0.00188 -0.00224 2.06008 R6 2.64335 0.02948 -0.00442 -0.00435 -0.00875 2.63459 R7 2.80300 -0.01553 0.00015 0.03095 0.03110 2.83410 R8 2.64573 0.01131 -0.00027 0.00777 0.00751 2.65324 R9 2.87328 0.01340 -0.00696 -0.04626 -0.05322 2.82006 R10 2.61949 0.00029 0.00115 0.00670 0.00786 2.62735 R11 2.06701 -0.00123 -0.00029 -0.00260 -0.00289 2.06413 R12 2.06329 -0.00139 -0.00035 -0.00346 -0.00381 2.05947 R13 2.05107 0.00671 0.00075 0.00271 0.00345 2.05452 R14 2.15887 0.00763 0.00275 0.02459 0.02735 2.18622 R15 2.06083 -0.00074 -0.00052 -0.00110 -0.00162 2.05920 R16 2.15617 0.00169 0.00095 0.00271 0.00366 2.15983 R17 3.12690 -0.06826 -0.01798 -0.28242 -0.30040 2.82650 R18 3.39217 -0.03585 -0.00539 -0.05806 -0.06345 3.32872 R19 2.87538 -0.04661 -0.01604 -0.12289 -0.13892 2.73645 A1 2.09557 -0.00258 0.00003 0.00101 0.00101 2.09658 A2 2.10642 0.00058 -0.00014 -0.00250 -0.00263 2.10379 A3 2.08118 0.00199 0.00012 0.00149 0.00163 2.08281 A4 2.10839 0.00928 -0.00123 -0.00465 -0.00590 2.10249 A5 2.10400 -0.00547 0.00037 -0.00098 -0.00061 2.10339 A6 2.07079 -0.00382 0.00087 0.00564 0.00650 2.07729 A7 2.06124 0.00232 0.00190 0.00688 0.00878 2.07002 A8 2.06277 -0.04023 0.00470 0.02274 0.02744 2.09021 A9 2.15594 0.03833 -0.00675 -0.02906 -0.03582 2.12012 A10 2.11144 -0.02438 0.00117 -0.00204 -0.00093 2.11051 A11 2.08415 0.09646 -0.00313 0.01447 0.01124 2.09539 A12 2.08618 -0.07244 0.00193 -0.01348 -0.01160 2.07457 A13 2.09852 0.01518 -0.00163 -0.00213 -0.00376 2.09475 A14 2.07793 -0.00611 0.00115 0.00575 0.00688 2.08481 A15 2.10674 -0.00906 0.00050 -0.00362 -0.00313 2.10361 A16 2.09106 0.00013 -0.00020 0.00082 0.00060 2.09166 A17 2.08519 0.00059 0.00024 0.00159 0.00182 2.08701 A18 2.10687 -0.00073 -0.00005 -0.00248 -0.00253 2.10434 A19 2.21831 -0.03344 -0.00433 -0.03836 -0.04222 2.17609 A20 1.69639 0.01775 0.00631 0.08188 0.08906 1.78544 A21 1.67866 0.00197 -0.00129 -0.00588 -0.00575 1.67291 A22 2.00155 -0.02536 0.00765 0.02891 0.02903 2.03059 A23 1.65332 0.03346 0.00560 0.09960 0.10932 1.76264 A24 2.36344 0.04453 -0.01359 -0.09303 -0.10951 2.25393 A25 1.75714 -0.00069 -0.00051 0.00386 0.00040 1.75753 A26 1.85048 -0.02895 0.00254 0.00583 0.00216 1.85264 A27 1.65681 -0.01131 0.00261 0.02784 0.03774 1.69455 A28 1.84106 0.00101 0.00075 -0.00827 -0.00752 1.83354 A29 1.60385 0.14307 0.02382 0.21493 0.23875 1.84260 D1 -0.00996 -0.00185 0.00033 -0.00319 -0.00283 -0.01279 D2 3.12981 -0.00261 0.00208 0.00168 0.00373 3.13354 D3 3.13905 -0.00029 -0.00082 -0.00349 -0.00426 3.13479 D4 -0.00436 -0.00105 0.00094 0.00138 0.00229 -0.00207 D5 -0.00374 0.00006 -0.00152 -0.00568 -0.00716 -0.01090 D6 -3.13367 0.00131 -0.00061 0.00159 0.00098 -3.13269 D7 3.13054 -0.00149 -0.00039 -0.00540 -0.00576 3.12478 D8 0.00061 -0.00024 0.00052 0.00187 0.00238 0.00299 D9 0.01091 0.00140 0.00236 0.01042 0.01278 0.02369 D10 -3.04737 -0.00602 0.00466 0.00464 0.00915 -3.03822 D11 -3.12890 0.00216 0.00064 0.00565 0.00633 -3.12257 D12 0.09601 -0.00526 0.00294 -0.00014 0.00270 0.09871 D13 0.00167 0.00074 -0.00391 -0.00899 -0.01292 -0.01125 D14 3.08564 -0.00891 -0.00450 -0.03070 -0.03536 3.05028 D15 3.05516 0.00444 -0.00579 -0.00009 -0.00593 3.04922 D16 -0.14406 -0.00521 -0.00638 -0.02181 -0.02837 -0.17243 D17 -0.47629 -0.00871 -0.00708 -0.05886 -0.06540 -0.54169 D18 1.32816 -0.00219 -0.00485 -0.01222 -0.01763 1.31053 D19 2.75348 -0.01443 -0.00508 -0.06701 -0.07154 2.68194 D20 -1.72526 -0.00791 -0.00286 -0.02037 -0.02377 -1.74903 D21 -0.01527 -0.00255 0.00283 0.00034 0.00313 -0.01213 D22 3.12726 -0.00175 0.00097 -0.00437 -0.00340 3.12386 D23 -3.09917 0.00160 0.00358 0.02117 0.02457 -3.07460 D24 0.04335 0.00240 0.00172 0.01647 0.01804 0.06139 D25 -2.97012 0.03291 -0.00226 0.10821 0.10682 -2.86331 D26 1.49723 0.02222 -0.00567 0.04886 0.03959 1.53681 D27 -0.28178 -0.00991 -0.01200 -0.06887 -0.07814 -0.35993 D28 0.11469 0.02491 -0.00287 0.08717 0.08518 0.19987 D29 -1.70114 0.01421 -0.00628 0.02783 0.01795 -1.68320 D30 2.80303 -0.01791 -0.01261 -0.08991 -0.09978 2.70325 D31 0.01626 0.00228 -0.00006 0.00714 0.00706 0.02332 D32 -3.13714 0.00102 -0.00098 -0.00020 -0.00114 -3.13827 D33 -3.12628 0.00147 0.00184 0.01193 0.01367 -3.11261 D34 0.00351 0.00021 0.00092 0.00459 0.00547 0.00898 D35 0.61111 0.07271 -0.00670 0.20676 0.19682 0.80793 D36 -2.95731 0.03121 -0.01474 0.04670 0.03429 -2.92301 D37 -1.16651 0.02252 -0.01411 0.06038 0.04717 -1.11933 D38 -2.98127 0.04225 -0.01182 0.15803 0.14621 -2.83506 Item Value Threshold Converged? Maximum Force 0.143070 0.000450 NO RMS Force 0.027933 0.000300 NO Maximum Displacement 0.521119 0.001800 NO RMS Displacement 0.103771 0.001200 NO Predicted change in Energy=-8.270904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474808 -2.827294 0.081352 2 6 0 -2.087895 -2.850460 0.015150 3 6 0 -1.350894 -1.639123 -0.088859 4 6 0 -2.048230 -0.431896 -0.093751 5 6 0 -3.449662 -0.407836 -0.011739 6 6 0 -4.162725 -1.599145 0.061365 7 1 0 0.785795 -2.470669 0.084037 8 1 0 -4.041854 -3.756401 0.154803 9 1 0 -1.548382 -3.797477 0.037703 10 6 0 0.134106 -1.686440 -0.293199 11 6 0 -1.303707 0.861386 -0.083704 12 1 0 -3.970585 0.552171 -0.000714 13 1 0 -5.250822 -1.590995 0.122192 14 16 0 1.079168 -0.123324 -0.410659 15 1 0 -1.878894 1.748435 0.180329 16 1 0 -1.150460 1.033313 -1.203190 17 1 0 0.220129 -1.987227 -1.406995 18 8 0 0.104041 1.137106 0.339849 19 8 0 2.329926 -0.115778 0.319033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388685 0.000000 3 C 2.439618 1.421733 0.000000 4 C 2.793514 2.421339 1.394166 0.000000 5 C 2.421379 2.796702 2.434511 1.404036 0.000000 6 C 1.407828 2.423395 2.816125 2.420252 1.390331 7 H 4.275503 2.899497 2.299304 3.495697 4.712064 8 H 1.090952 2.158284 3.432711 3.884411 3.404602 9 H 2.157378 1.090149 2.171062 3.405034 3.886769 10 C 3.803433 2.527313 1.499740 2.525124 3.815422 11 C 4.283373 3.795065 2.500959 1.492312 2.494238 12 H 3.416624 3.888788 3.416478 2.161595 1.092289 13 H 2.164331 3.406144 3.905931 3.412732 2.159163 14 S 5.319044 4.201056 2.882083 3.158523 4.555259 15 H 4.847065 4.606604 3.439011 2.204006 2.674642 16 H 4.685823 4.176940 2.902382 2.045406 2.963578 17 H 4.071050 2.845108 2.080089 3.047805 4.231853 18 O 5.347097 4.561874 3.163554 2.698527 3.890920 19 O 6.411221 5.204611 4.004421 4.408919 5.796408 6 7 8 9 10 6 C 0.000000 7 H 5.024731 0.000000 8 H 2.162659 4.996430 0.000000 9 H 3.415847 2.685321 2.496559 0.000000 10 C 4.312319 1.087207 4.682317 2.719695 0.000000 11 C 3.774817 3.936590 5.373852 4.666862 2.933020 12 H 2.160772 5.636301 4.311967 4.978753 4.684594 13 H 1.089827 6.100494 2.480251 4.310889 5.401770 14 S 5.466105 2.416778 6.304274 4.539212 1.830374 15 H 4.054175 4.991060 5.914581 5.557582 4.009335 16 H 4.195554 4.205226 5.757227 5.003468 3.142491 17 H 4.638544 1.666394 4.871723 2.914066 1.156898 18 O 5.076408 3.680526 6.416315 5.212667 2.893798 19 O 6.664930 2.825787 7.340347 5.354934 2.768290 11 12 13 14 15 11 C 0.000000 12 H 2.686027 0.000000 13 H 4.651482 2.499456 0.000000 14 S 2.598970 5.111199 6.519722 0.000000 15 H 1.089684 2.416401 4.746059 3.550054 0.000000 16 H 1.142931 3.103313 5.045454 2.633848 1.719343 17 H 3.491098 5.097867 5.694446 2.281396 4.569537 18 O 1.495718 4.130460 6.013690 1.761483 2.081153 19 O 3.784221 6.343881 7.725461 1.448068 4.605290 16 17 18 19 16 H 0.000000 17 H 3.323208 0.000000 18 O 1.991359 3.581396 0.000000 19 O 3.968709 3.306469 2.554352 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.090907 -0.947775 -0.133028 2 6 0 1.816963 -1.500076 -0.111166 3 6 0 0.671675 -0.666039 0.007245 4 6 0 0.855133 0.714507 0.071551 5 6 0 2.142424 1.273808 0.034377 6 6 0 3.257414 0.447895 -0.053287 7 1 0 -0.982427 -2.240892 -0.258426 8 1 0 3.970871 -1.587078 -0.217476 9 1 0 1.680316 -2.579430 -0.180072 10 6 0 -0.686064 -1.283630 0.163280 11 6 0 -0.326431 1.626019 0.078327 12 1 0 2.257509 2.359448 0.069558 13 1 0 4.260861 0.872303 -0.079632 14 16 0 -2.158146 -0.204427 0.299528 15 1 0 -0.129002 2.675232 -0.139816 16 1 0 -0.552905 1.680898 1.197251 17 1 0 -0.669856 -1.639582 1.263939 18 8 0 -1.725319 1.361814 -0.380451 19 8 0 -3.304325 -0.644104 -0.468495 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4477929 0.6437248 0.5231533 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 336.5812057300 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.001439 0.003799 0.008211 Ang= 1.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.294613128103E-01 A.U. after 17 cycles NFock= 16 Conv=0.74D-08 -V/T= 0.9991 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002095797 0.002526401 0.000395560 2 6 0.009101824 0.005705247 -0.002305401 3 6 0.013555376 -0.016610733 0.008966993 4 6 0.017019517 0.002917678 0.030413034 5 6 -0.003099889 0.000937291 -0.000630050 6 6 0.000333773 -0.002588277 -0.000381911 7 1 -0.008904138 -0.004868457 0.019031403 8 1 0.001038144 0.000469624 0.000137331 9 1 -0.000865174 0.000768444 0.000389974 10 6 -0.005845090 0.004586033 -0.038583338 11 6 0.032067550 0.028221005 -0.048876177 12 1 -0.000244551 -0.001581004 0.000237754 13 1 0.000781536 0.000421247 -0.000334365 14 16 -0.005899106 0.021894895 -0.001957344 15 1 0.001153482 0.001254269 0.017143935 16 1 -0.006655940 0.005292390 -0.000917229 17 1 -0.001567409 0.000566768 0.008453719 18 8 -0.042537417 -0.042962109 0.000051917 19 8 0.002663308 -0.006950712 0.008764193 ------------------------------------------------------------------- Cartesian Forces: Max 0.048876177 RMS 0.015038731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.050577673 RMS 0.011155432 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.13D-02 DEPred=-8.27D-02 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 5.73D-01 DXNew= 7.1352D-01 1.7190D+00 Trust test= 8.62D-01 RLast= 5.73D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00234 0.00741 0.01230 0.01980 Eigenvalues --- 0.01994 0.02127 0.02155 0.02163 0.02260 Eigenvalues --- 0.02315 0.02712 0.03077 0.04059 0.06811 Eigenvalues --- 0.07308 0.08810 0.13797 0.14160 0.15311 Eigenvalues --- 0.15583 0.15997 0.16000 0.16002 0.16009 Eigenvalues --- 0.19067 0.19271 0.21999 0.22131 0.22637 Eigenvalues --- 0.24542 0.24618 0.25212 0.31012 0.32122 Eigenvalues --- 0.33576 0.33641 0.33680 0.33686 0.33735 Eigenvalues --- 0.39229 0.40142 0.41175 0.42288 0.43738 Eigenvalues --- 0.45649 0.48479 0.49791 0.50589 0.84644 Eigenvalues --- 5.35597 RFO step: Lambda=-5.45042197D-02 EMin= 2.26063747D-03 Quartic linear search produced a step of 0.52279. Iteration 1 RMS(Cart)= 0.18754170 RMS(Int)= 0.04176264 Iteration 2 RMS(Cart)= 0.10713620 RMS(Int)= 0.01200408 Iteration 3 RMS(Cart)= 0.01212893 RMS(Int)= 0.00758565 Iteration 4 RMS(Cart)= 0.00010139 RMS(Int)= 0.00758533 Iteration 5 RMS(Cart)= 0.00000202 RMS(Int)= 0.00758533 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00758533 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62423 0.00023 0.00446 -0.00287 0.00158 2.62581 R2 2.66041 -0.00294 0.00023 -0.01069 -0.01046 2.64995 R3 2.06160 -0.00093 -0.00175 -0.00231 -0.00406 2.05754 R4 2.68669 -0.00988 -0.00123 -0.01911 -0.02036 2.66633 R5 2.06008 -0.00109 -0.00117 -0.00290 -0.00407 2.05602 R6 2.63459 0.01108 -0.00458 0.04482 0.04023 2.67482 R7 2.83410 -0.01465 0.01626 -0.01704 -0.00078 2.83332 R8 2.65324 0.00303 0.00393 0.00816 0.01210 2.66534 R9 2.82006 -0.00391 -0.02782 0.01125 -0.01657 2.80349 R10 2.62735 -0.00081 0.00411 -0.00430 -0.00017 2.62718 R11 2.06413 -0.00127 -0.00151 -0.00380 -0.00531 2.05882 R12 2.05947 -0.00080 -0.00199 -0.00188 -0.00387 2.05560 R13 2.05452 0.00478 0.00181 0.01485 0.01665 2.07118 R14 2.18622 -0.00840 0.01430 -0.02329 -0.00899 2.17723 R15 2.05920 0.00457 -0.00085 0.01617 0.01532 2.07452 R16 2.15983 0.00080 0.00191 0.00109 0.00300 2.16283 R17 2.82650 -0.04630 -0.15705 -0.20642 -0.36347 2.46302 R18 3.32872 -0.01538 -0.03317 -0.07089 -0.10406 3.22466 R19 2.73645 0.00668 -0.07263 0.11214 0.03951 2.77597 A1 2.09658 0.00148 0.00053 0.00253 0.00299 2.09957 A2 2.10379 -0.00140 -0.00137 -0.00416 -0.00551 2.09828 A3 2.08281 -0.00009 0.00085 0.00165 0.00253 2.08533 A4 2.10249 0.00148 -0.00309 0.01136 0.00818 2.11067 A5 2.10339 -0.00116 -0.00032 -0.00789 -0.00819 2.09521 A6 2.07729 -0.00033 0.00340 -0.00350 -0.00007 2.07722 A7 2.07002 0.00027 0.00459 -0.00648 -0.00198 2.06804 A8 2.09021 -0.01218 0.01435 -0.07262 -0.05821 2.03201 A9 2.12012 0.01192 -0.01873 0.07874 0.06005 2.18016 A10 2.11051 -0.00346 -0.00049 -0.01560 -0.01622 2.09429 A11 2.09539 0.00663 0.00588 0.04278 0.04850 2.14389 A12 2.07457 -0.00331 -0.00607 -0.02789 -0.03398 2.04059 A13 2.09475 0.00006 -0.00197 0.00912 0.00711 2.10186 A14 2.08481 0.00099 0.00360 -0.00084 0.00274 2.08755 A15 2.10361 -0.00105 -0.00164 -0.00833 -0.00997 2.09364 A16 2.09166 0.00013 0.00031 -0.00123 -0.00096 2.09071 A17 2.08701 0.00038 0.00095 0.00219 0.00314 2.09015 A18 2.10434 -0.00052 -0.00132 -0.00106 -0.00240 2.10194 A19 2.17609 -0.03180 -0.02207 -0.17158 -0.19258 1.98352 A20 1.78544 0.00363 0.04656 -0.00476 0.04323 1.82868 A21 1.67291 0.00941 -0.00300 0.04681 0.04692 1.71984 A22 2.03059 0.01583 0.01518 0.02057 -0.00017 2.03041 A23 1.76264 0.01583 0.05715 0.08605 0.15883 1.92147 A24 2.25393 -0.05058 -0.05725 -0.19205 -0.26044 1.99348 A25 1.75753 -0.00082 0.00021 0.03990 0.03225 1.78978 A26 1.85264 0.01424 0.00113 0.02032 -0.01493 1.83772 A27 1.69455 0.02029 0.01973 0.13774 0.17983 1.87438 A28 1.83354 0.00277 -0.00393 0.01168 0.00775 1.84128 A29 1.84260 0.01529 0.12482 -0.02152 0.10330 1.94589 D1 -0.01279 -0.00024 -0.00148 0.00046 -0.00095 -0.01374 D2 3.13354 0.00048 0.00195 0.00725 0.00918 -3.14046 D3 3.13479 -0.00050 -0.00223 -0.00401 -0.00625 3.12854 D4 -0.00207 0.00022 0.00120 0.00277 0.00388 0.00181 D5 -0.01090 -0.00103 -0.00374 -0.01075 -0.01458 -0.02548 D6 -3.13269 -0.00015 0.00051 -0.00476 -0.00445 -3.13714 D7 3.12478 -0.00077 -0.00301 -0.00635 -0.00935 3.11543 D8 0.00299 0.00010 0.00125 -0.00036 0.00078 0.00377 D9 0.02369 0.00173 0.00668 0.01705 0.02381 0.04750 D10 -3.03822 0.00110 0.00478 0.01833 0.02289 -3.01533 D11 -3.12257 0.00102 0.00331 0.01035 0.01376 -3.10881 D12 0.09871 0.00039 0.00141 0.01163 0.01284 0.11155 D13 -0.01125 -0.00206 -0.00676 -0.02482 -0.03156 -0.04281 D14 3.05028 -0.00430 -0.01849 -0.03664 -0.05558 2.99471 D15 3.04922 -0.00258 -0.00310 -0.03343 -0.03648 3.01275 D16 -0.17243 -0.00482 -0.01483 -0.04524 -0.06050 -0.23292 D17 -0.54169 -0.00679 -0.03419 -0.03473 -0.06760 -0.60928 D18 1.31053 -0.00539 -0.00922 -0.05139 -0.06196 1.24857 D19 2.68194 -0.00684 -0.03740 -0.02915 -0.06520 2.61674 D20 -1.74903 -0.00544 -0.01243 -0.04581 -0.05956 -1.80859 D21 -0.01213 0.00089 0.00164 0.01513 0.01687 0.00474 D22 3.12386 0.00004 -0.00177 0.00629 0.00461 3.12848 D23 -3.07460 0.00265 0.01284 0.02362 0.03581 -3.03880 D24 0.06139 0.00180 0.00943 0.01478 0.02355 0.08494 D25 -2.86331 0.01644 0.05584 0.10520 0.15467 -2.70864 D26 1.53681 0.00240 0.02070 0.00071 0.01227 1.54909 D27 -0.35993 -0.01587 -0.04085 -0.17616 -0.20112 -0.56105 D28 0.19987 0.01422 0.04453 0.09410 0.13200 0.33187 D29 -1.68320 0.00019 0.00938 -0.01038 -0.01039 -1.69359 D30 2.70325 -0.01808 -0.05217 -0.18726 -0.22378 2.47946 D31 0.02332 0.00066 0.00369 0.00304 0.00647 0.02979 D32 -3.13827 -0.00021 -0.00059 -0.00298 -0.00367 3.14124 D33 -3.11261 0.00151 0.00714 0.01195 0.01873 -3.09388 D34 0.00898 0.00064 0.00286 0.00593 0.00859 0.01757 D35 0.80793 0.01829 0.10290 0.09007 0.17258 0.98051 D36 -2.92301 -0.00834 0.01793 -0.16066 -0.13082 -3.05384 D37 -1.11933 0.00022 0.02466 -0.06935 -0.03622 -1.15555 D38 -2.83506 0.02459 0.07644 0.29799 0.37443 -2.46063 Item Value Threshold Converged? Maximum Force 0.050578 0.000450 NO RMS Force 0.011155 0.000300 NO Maximum Displacement 1.270018 0.001800 NO RMS Displacement 0.269194 0.001200 NO Predicted change in Energy=-5.787494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.323094 -2.783179 0.189281 2 6 0 -1.944374 -2.776072 0.016514 3 6 0 -1.248531 -1.570483 -0.214072 4 6 0 -1.978477 -0.357780 -0.207774 5 6 0 -3.377026 -0.377565 -0.026101 6 6 0 -4.046771 -1.582588 0.153175 7 1 0 0.709728 -2.519579 -0.035341 8 1 0 -3.849914 -3.721619 0.354462 9 1 0 -1.387055 -3.710077 0.044233 10 6 0 0.206877 -1.694302 -0.552368 11 6 0 -1.326432 0.973868 -0.257283 12 1 0 -3.931049 0.560394 -0.010030 13 1 0 -5.125335 -1.597899 0.293619 14 16 0 0.909181 -0.139396 -0.311996 15 1 0 -1.897833 1.811810 0.162833 16 1 0 -1.174360 1.297002 -1.344659 17 1 0 0.224585 -2.125550 -1.620610 18 8 0 -0.163733 1.022021 0.329745 19 8 0 1.657861 -0.660658 0.839377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389521 0.000000 3 C 2.436624 1.410961 0.000000 4 C 2.801465 2.428910 1.415453 0.000000 5 C 2.415839 2.794127 2.447218 1.410439 0.000000 6 C 1.402295 2.421395 2.822262 2.430695 1.390243 7 H 4.047665 2.666971 2.183462 3.453918 4.614095 8 H 1.088804 2.153916 3.423129 3.890218 3.398698 9 H 2.151377 1.087997 2.159577 3.413382 3.882083 10 C 3.767810 2.474213 1.499329 2.584725 3.854233 11 C 4.278023 3.810363 2.545910 1.483543 2.466729 12 H 3.404235 3.883244 3.431934 2.166722 1.089480 13 H 2.159594 3.403438 3.910001 3.419357 2.155926 14 S 5.015278 3.899071 2.591008 2.897778 4.302328 15 H 4.811028 4.590451 3.464615 2.202493 2.648976 16 H 4.859825 4.362985 3.083212 2.162733 3.065046 17 H 4.036609 2.794232 2.111047 3.158259 4.309236 18 O 4.947812 4.206460 2.862447 2.342237 3.522885 19 O 5.453222 4.257719 3.222523 3.796210 5.116570 6 7 8 9 10 6 C 0.000000 7 H 4.851574 0.000000 8 H 2.157481 4.731509 0.000000 9 H 3.407663 2.412492 2.482347 0.000000 10 C 4.313211 1.096020 4.624922 2.638162 0.000000 11 C 3.755554 4.049615 5.365612 4.694031 3.091479 12 H 2.152300 5.569891 4.298264 4.971093 4.743439 13 H 1.087777 5.916559 2.478021 4.300956 5.399765 14 S 5.182725 2.404494 5.993786 4.260207 1.723004 15 H 4.017457 5.059603 5.870791 5.546728 4.151402 16 H 4.334315 4.453133 5.935668 5.200490 3.388722 17 H 4.656781 1.704025 4.801030 2.807100 1.152142 18 O 4.679011 3.665945 6.007551 4.895997 2.879910 19 O 5.819249 2.262670 6.319827 4.382091 2.260692 11 12 13 14 15 11 C 0.000000 12 H 2.648796 0.000000 13 H 4.620513 2.485307 0.000000 14 S 2.498062 4.899868 6.237738 0.000000 15 H 1.097791 2.393719 4.696806 3.451375 0.000000 16 H 1.144521 3.150104 5.164746 2.733272 1.749564 17 H 3.724340 5.203610 5.706517 2.475066 4.815406 18 O 1.303377 3.810671 5.610951 1.706418 1.912781 19 O 3.574961 5.783457 6.869353 1.468978 4.383352 16 17 18 19 16 H 0.000000 17 H 3.707703 0.000000 18 O 1.974997 3.723155 0.000000 19 O 4.077245 3.201832 2.531667 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.849947 -1.001587 -0.200031 2 6 0 1.565956 -1.503858 -0.027232 3 6 0 0.471823 -0.639311 0.187806 4 6 0 0.700428 0.757385 0.165745 5 6 0 2.007577 1.255124 -0.015797 6 6 0 3.077019 0.382050 -0.179534 7 1 0 -0.994446 -2.248636 0.021564 8 1 0 3.687789 -1.679881 -0.353109 9 1 0 1.394568 -2.578159 -0.042810 10 6 0 -0.835656 -1.289601 0.527820 11 6 0 -0.398888 1.753055 0.198086 12 1 0 2.174644 2.331347 -0.044057 13 1 0 4.085115 0.765853 -0.319876 14 16 0 -2.063023 -0.108709 0.267421 15 1 0 -0.176717 2.737961 -0.232893 16 1 0 -0.664988 2.009903 1.281206 17 1 0 -0.697318 -1.683794 1.601554 18 8 0 -1.493878 1.359802 -0.389400 19 8 0 -2.559813 -0.884152 -0.877037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1686802 0.7774644 0.6094704 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.7585095120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999754 0.018622 0.011820 0.002213 Ang= 2.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.254688579722E-01 A.U. after 20 cycles NFock= 19 Conv=0.53D-08 -V/T= 0.9993 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003415880 0.000369367 0.000743234 2 6 0.001160425 0.001992895 -0.002297339 3 6 -0.014223182 -0.006484373 -0.000367504 4 6 -0.012659757 -0.020886545 0.009050275 5 6 0.004982532 -0.002256619 -0.000690616 6 6 -0.000591208 -0.002529535 0.001080187 7 1 0.005180753 -0.001967320 0.011064252 8 1 0.000147224 -0.000605793 0.000298090 9 1 -0.000308807 -0.001190481 0.000655479 10 6 -0.065823489 -0.030187411 -0.051110670 11 6 -0.072510186 0.018663260 -0.069565046 12 1 -0.000046652 -0.000145838 -0.000425179 13 1 -0.000534009 0.000178122 -0.000483409 14 16 0.057847930 0.011204573 0.008191757 15 1 -0.011729714 0.004006456 0.007780310 16 1 -0.008685281 -0.002633442 0.000863369 17 1 0.005336964 0.011989069 0.011574653 18 8 0.087652744 -0.002609752 0.052318555 19 8 0.028219596 0.023093366 0.021319601 ------------------------------------------------------------------- Cartesian Forces: Max 0.087652744 RMS 0.025059877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.334167413 RMS 0.059810690 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 DE= 3.99D-03 DEPred=-5.79D-02 R=-6.90D-02 Trust test=-6.90D-02 RLast= 8.29D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49446. Iteration 1 RMS(Cart)= 0.12479647 RMS(Int)= 0.01235923 Iteration 2 RMS(Cart)= 0.01803516 RMS(Int)= 0.00166825 Iteration 3 RMS(Cart)= 0.00039440 RMS(Int)= 0.00165280 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00165280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62581 -0.00908 -0.00078 0.00000 -0.00078 2.62504 R2 2.64995 -0.01532 0.00517 0.00000 0.00517 2.65512 R3 2.05754 0.00050 0.00201 0.00000 0.00201 2.05955 R4 2.66633 0.00314 0.01007 0.00000 0.01007 2.67640 R5 2.05602 0.00088 0.00201 0.00000 0.00201 2.05803 R6 2.67482 0.00083 -0.01989 0.00000 -0.01989 2.65493 R7 2.83332 -0.04560 0.00038 0.00000 0.00038 2.83370 R8 2.66534 0.00859 -0.00598 0.00000 -0.00598 2.65936 R9 2.80349 0.08124 0.00819 0.00000 0.00819 2.81168 R10 2.62718 -0.00029 0.00008 0.00000 0.00008 2.62726 R11 2.05882 -0.00011 0.00263 0.00000 0.00263 2.06144 R12 2.05560 0.00046 0.00192 0.00000 0.00192 2.05752 R13 2.07118 0.00908 -0.00823 0.00000 -0.00823 2.06294 R14 2.17723 -0.01514 0.00444 0.00000 0.00444 2.18168 R15 2.07452 0.01214 -0.00757 0.00000 -0.00757 2.06695 R16 2.16283 -0.00272 -0.00149 0.00000 -0.00149 2.16135 R17 2.46302 0.19300 0.17972 0.00000 0.17972 2.64275 R18 3.22466 0.01967 0.05145 0.00000 0.05145 3.27611 R19 2.77597 0.02290 -0.01954 0.00000 -0.01954 2.75643 A1 2.09957 -0.01067 -0.00148 0.00000 -0.00146 2.09810 A2 2.09828 0.00491 0.00272 0.00000 0.00272 2.10100 A3 2.08533 0.00576 -0.00125 0.00000 -0.00126 2.08408 A4 2.11067 0.00753 -0.00404 0.00000 -0.00402 2.10665 A5 2.09521 -0.00487 0.00405 0.00000 0.00404 2.09925 A6 2.07722 -0.00269 0.00004 0.00000 0.00003 2.07725 A7 2.06804 0.01720 0.00098 0.00000 0.00100 2.06904 A8 2.03201 -0.03247 0.02878 0.00000 0.02876 2.06077 A9 2.18016 0.01433 -0.02969 0.00000 -0.02970 2.15046 A10 2.09429 -0.04037 0.00802 0.00000 0.00805 2.10233 A11 2.14389 0.14514 -0.02398 0.00000 -0.02396 2.11993 A12 2.04059 -0.10381 0.01680 0.00000 0.01680 2.05739 A13 2.10186 0.02706 -0.00352 0.00000 -0.00350 2.09836 A14 2.08755 -0.01352 -0.00135 0.00000 -0.00135 2.08620 A15 2.09364 -0.01359 0.00493 0.00000 0.00493 2.09857 A16 2.09071 -0.00094 0.00047 0.00000 0.00048 2.09119 A17 2.09015 0.00081 -0.00155 0.00000 -0.00155 2.08860 A18 2.10194 0.00018 0.00119 0.00000 0.00119 2.10313 A19 1.98352 -0.00079 0.09522 0.00000 0.09502 2.07853 A20 1.82868 0.01403 -0.02138 0.00000 -0.02170 1.80698 A21 1.71984 0.00387 -0.02320 0.00000 -0.02380 1.69603 A22 2.03041 -0.09153 0.00008 0.00000 0.00813 2.03855 A23 1.92147 -0.04198 -0.07854 0.00000 -0.08246 1.83901 A24 1.99348 0.24330 0.12878 0.00000 0.13255 2.12603 A25 1.78978 0.01986 -0.01595 0.00000 -0.01492 1.77486 A26 1.83772 -0.11220 0.00738 0.00000 0.01544 1.85315 A27 1.87438 -0.03999 -0.08892 0.00000 -0.09387 1.78051 A28 1.84128 -0.03489 -0.00383 0.00000 -0.00383 1.83745 A29 1.94589 0.33417 -0.05108 0.00000 -0.05108 1.89482 D1 -0.01374 0.00484 0.00047 0.00000 0.00046 -0.01328 D2 -3.14046 0.00794 -0.00454 0.00000 -0.00454 3.13818 D3 3.12854 -0.00027 0.00309 0.00000 0.00309 3.13164 D4 0.00181 0.00284 -0.00192 0.00000 -0.00190 -0.00009 D5 -0.02548 -0.00317 0.00721 0.00000 0.00723 -0.01825 D6 -3.13714 -0.00481 0.00220 0.00000 0.00225 -3.13489 D7 3.11543 0.00189 0.00462 0.00000 0.00462 3.12005 D8 0.00377 0.00025 -0.00039 0.00000 -0.00036 0.00341 D9 0.04750 0.00313 -0.01177 0.00000 -0.01179 0.03571 D10 -3.01533 0.01486 -0.01132 0.00000 -0.01128 -3.02661 D11 -3.10881 0.00004 -0.00680 0.00000 -0.00682 -3.11563 D12 0.11155 0.01177 -0.00635 0.00000 -0.00631 0.10524 D13 -0.04281 -0.01070 0.01560 0.00000 0.01559 -0.02721 D14 2.99471 -0.00585 0.02748 0.00000 0.02758 3.02228 D15 3.01275 -0.02577 0.01804 0.00000 0.01801 3.03076 D16 -0.23292 -0.02092 0.02991 0.00000 0.03000 -0.20293 D17 -0.60928 -0.01257 0.03342 0.00000 0.03318 -0.57611 D18 1.24857 -0.00089 0.03064 0.00000 0.03089 1.27946 D19 2.61674 0.00006 0.03224 0.00000 0.03199 2.64873 D20 -1.80859 0.01175 0.02945 0.00000 0.02969 -1.77889 D21 0.00474 0.01214 -0.00834 0.00000 -0.00837 -0.00363 D22 3.12848 0.00894 -0.00228 0.00000 -0.00230 3.12617 D23 -3.03880 -0.00682 -0.01770 0.00000 -0.01756 -3.05636 D24 0.08494 -0.01002 -0.01164 0.00000 -0.01150 0.07344 D25 -2.70864 -0.04436 -0.07648 0.00000 -0.07538 -2.78402 D26 1.54909 0.02005 -0.00607 0.00000 -0.00434 1.54474 D27 -0.56105 -0.06605 0.09944 0.00000 0.09652 -0.46453 D28 0.33187 -0.03667 -0.06527 0.00000 -0.06411 0.26776 D29 -1.69359 0.02773 0.00514 0.00000 0.00693 -1.68666 D30 2.47946 -0.05836 0.11065 0.00000 0.10779 2.58726 D31 0.02979 -0.00507 -0.00320 0.00000 -0.00314 0.02665 D32 3.14124 -0.00341 0.00182 0.00000 0.00184 -3.14010 D33 -3.09388 -0.00187 -0.00926 0.00000 -0.00918 -3.10307 D34 0.01757 -0.00020 -0.00425 0.00000 -0.00420 0.01336 D35 0.98051 0.05565 -0.08534 0.00000 -0.08136 0.89915 D36 -3.05384 0.01997 0.06469 0.00000 0.06247 -2.99136 D37 -1.15555 -0.02113 0.01791 0.00000 0.01615 -1.13940 D38 -2.46063 -0.08880 -0.18514 0.00000 -0.18514 -2.64577 Item Value Threshold Converged? Maximum Force 0.334167 0.000450 NO RMS Force 0.059811 0.000300 NO Maximum Displacement 0.717736 0.001800 NO RMS Displacement 0.136131 0.001200 NO Predicted change in Energy=-2.576405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.401913 -2.806750 0.140708 2 6 0 -2.018276 -2.813398 0.017706 3 6 0 -1.301731 -1.603843 -0.153811 4 6 0 -2.016363 -0.394245 -0.153086 5 6 0 -3.417126 -0.393425 -0.017888 6 6 0 -4.108438 -1.592619 0.112153 7 1 0 0.747213 -2.501763 0.012613 8 1 0 -3.948846 -3.741451 0.263210 9 1 0 -1.469282 -3.753624 0.042886 10 6 0 0.169583 -1.688421 -0.430720 11 6 0 -1.318921 0.919824 -0.177148 12 1 0 -3.955470 0.555262 -0.004730 13 1 0 -5.192290 -1.597243 0.215632 14 16 0 0.996221 -0.132344 -0.372470 15 1 0 -1.889687 1.787437 0.166123 16 1 0 -1.170058 1.163725 -1.284614 17 1 0 0.218006 -2.056364 -1.523939 18 8 0 -0.026045 1.077663 0.332074 19 8 0 2.037671 -0.380073 0.618308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389109 0.000000 3 C 2.438133 1.416290 0.000000 4 C 2.797542 2.425174 1.404930 0.000000 5 C 2.418578 2.795409 2.441000 1.407272 0.000000 6 C 1.405029 2.422395 2.819302 2.425536 1.390284 7 H 4.162291 2.782997 2.243240 3.479431 4.667733 8 H 1.089866 2.156074 3.427899 3.887361 3.401620 9 H 2.154344 1.089061 2.165253 3.409271 3.884420 10 C 3.785865 2.500677 1.499532 2.555451 3.835612 11 C 4.281033 3.803158 2.523834 1.487879 2.480413 12 H 3.410382 3.886012 3.424367 2.164187 1.090869 13 H 2.161937 3.404786 3.908066 3.416089 2.157525 14 S 5.172947 4.053083 2.737463 3.031895 4.435259 15 H 4.836737 4.605023 3.456708 2.208546 2.668912 16 H 4.772567 4.270014 2.992572 2.103298 3.013076 17 H 4.054373 2.819703 2.095621 3.103914 4.271737 18 O 5.149930 4.382712 3.008976 2.522551 3.712951 19 O 5.975444 4.767861 3.639421 4.126796 5.491787 6 7 8 9 10 6 C 0.000000 7 H 4.941031 0.000000 8 H 2.160038 4.863393 0.000000 9 H 3.411727 2.545765 2.489363 0.000000 10 C 4.313392 1.091662 4.653808 2.678665 0.000000 11 C 3.765298 4.001522 5.370093 4.681040 3.013782 12 H 2.156491 5.609004 4.305064 4.974926 4.715044 13 H 1.088790 6.011411 2.479122 4.305880 5.401459 14 S 5.331492 2.413388 6.154952 4.400556 1.762980 15 H 4.043581 5.037265 5.900691 5.558352 4.083919 16 H 4.264091 4.335266 5.846210 5.102167 3.264737 17 H 4.648653 1.685062 4.836949 2.860520 1.154494 18 O 4.883104 3.675905 6.214256 5.050535 2.875995 19 O 6.284991 2.556114 6.874834 4.900069 2.510376 11 12 13 14 15 11 C 0.000000 12 H 2.667213 0.000000 13 H 4.636042 2.492300 0.000000 14 S 2.550508 5.012711 6.386663 0.000000 15 H 1.093782 2.411411 4.729238 3.507720 0.000000 16 H 1.143735 3.125196 5.104119 2.684132 1.735373 17 H 3.610220 5.152328 5.701596 2.373469 4.698242 18 O 1.398481 3.978281 5.818829 1.733645 2.001119 19 O 3.686352 6.097603 7.342750 1.458639 4.508515 16 17 18 19 16 H 0.000000 17 H 3.514679 0.000000 18 O 1.982385 3.650544 0.000000 19 O 4.036576 3.272668 2.542803 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.973838 -0.981896 -0.180431 2 6 0 1.691946 -1.506534 -0.074920 3 6 0 0.573999 -0.654606 0.099119 4 6 0 0.784906 0.734261 0.118947 5 6 0 2.084958 1.260057 0.001403 6 6 0 3.175294 0.407751 -0.131383 7 1 0 -0.989635 -2.250497 -0.101652 8 1 0 3.831370 -1.642907 -0.304967 9 1 0 1.534238 -2.583333 -0.115992 10 6 0 -0.761346 -1.286363 0.356668 11 6 0 -0.353178 1.692266 0.146788 12 1 0 2.229937 2.341246 0.004088 13 1 0 4.183176 0.809698 -0.221253 14 16 0 -2.109020 -0.151030 0.302894 15 1 0 -0.145160 2.714844 -0.180964 16 1 0 -0.591358 1.847863 1.254574 17 1 0 -0.677642 -1.660559 1.445625 18 8 0 -1.607221 1.362670 -0.377131 19 8 0 -2.974418 -0.756357 -0.703234 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3038852 0.7025695 0.5619877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3030659247 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.008760 0.004121 0.002473 Ang= 1.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.010103 -0.008037 0.000410 Ang= -1.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.500433291334E-01 A.U. after 16 cycles NFock= 15 Conv=0.46D-08 -V/T= 0.9985 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002770427 0.001454439 0.000517482 2 6 0.005380636 0.003957263 -0.002654569 3 6 0.000936749 -0.010660642 0.004220782 4 6 0.005618739 -0.006491050 0.020873630 5 6 0.001073755 -0.000752536 -0.000580059 6 6 -0.000121883 -0.002572771 0.000289880 7 1 -0.002118911 -0.002288247 0.014989698 8 1 0.000567784 -0.000083280 0.000196740 9 1 -0.000597964 -0.000202225 0.000499974 10 6 -0.035903331 -0.011764058 -0.035877390 11 6 -0.005852731 0.019346132 -0.049265902 12 1 -0.000106936 -0.000821353 -0.000066494 13 1 0.000094228 0.000306993 -0.000432409 14 16 0.027371264 0.017137482 0.001835611 15 1 -0.004133210 0.001069246 0.012699291 16 1 -0.008288894 0.001398513 0.000438488 17 1 0.002176040 0.006345083 0.010154729 18 8 0.005804443 -0.020564003 0.015601544 19 8 0.010870649 0.005185013 0.006558974 ------------------------------------------------------------------- Cartesian Forces: Max 0.049265902 RMS 0.012447583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.147192038 RMS 0.023597057 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 8 10 ITU= 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00283 0.00743 0.01217 0.01982 Eigenvalues --- 0.01995 0.02126 0.02156 0.02164 0.02262 Eigenvalues --- 0.02319 0.02736 0.03457 0.04569 0.06631 Eigenvalues --- 0.07645 0.11890 0.12965 0.14151 0.15050 Eigenvalues --- 0.15995 0.15999 0.16002 0.16007 0.16525 Eigenvalues --- 0.18865 0.21683 0.21998 0.22320 0.23102 Eigenvalues --- 0.24535 0.24771 0.25647 0.31025 0.32566 Eigenvalues --- 0.33622 0.33647 0.33679 0.33683 0.33765 Eigenvalues --- 0.39301 0.40339 0.41061 0.42283 0.43630 Eigenvalues --- 0.45954 0.48534 0.49826 0.73548 0.99280 Eigenvalues --- 6.25242 RFO step: Lambda=-4.98555261D-02 EMin= 2.26547879D-03 Quartic linear search produced a step of -0.00045. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.802 Iteration 1 RMS(Cart)= 0.11902769 RMS(Int)= 0.01139611 Iteration 2 RMS(Cart)= 0.02960994 RMS(Int)= 0.00315865 Iteration 3 RMS(Cart)= 0.00062836 RMS(Int)= 0.00313909 Iteration 4 RMS(Cart)= 0.00000271 RMS(Int)= 0.00313909 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00313909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62504 -0.00403 0.00000 0.00283 0.00281 2.62785 R2 2.65512 -0.00861 0.00000 -0.00455 -0.00458 2.65054 R3 2.05955 -0.00019 0.00000 -0.00280 -0.00280 2.05675 R4 2.67640 -0.00367 0.00000 -0.02115 -0.02113 2.65527 R5 2.05803 -0.00012 0.00000 -0.00333 -0.00333 2.05470 R6 2.65493 0.00361 -0.00001 -0.00950 -0.00948 2.64545 R7 2.83370 -0.03275 0.00000 -0.02444 -0.02444 2.80927 R8 2.65936 0.00526 0.00000 0.00395 0.00396 2.66332 R9 2.81168 0.03310 0.00000 -0.00271 -0.00271 2.80898 R10 2.62726 -0.00038 0.00000 0.00197 0.00196 2.62921 R11 2.06144 -0.00066 0.00000 -0.00421 -0.00421 2.05723 R12 2.05752 -0.00014 0.00000 -0.00276 -0.00276 2.05476 R13 2.06294 0.00667 0.00000 0.01358 0.01358 2.07652 R14 2.18168 -0.01155 0.00000 -0.02615 -0.02615 2.15553 R15 2.06695 0.00699 0.00000 0.02231 0.02230 2.08925 R16 2.16135 -0.00121 0.00000 -0.00130 -0.00131 2.16004 R17 2.64275 0.04966 0.00008 -0.03346 -0.03338 2.60936 R18 3.27611 0.00356 0.00002 -0.02406 -0.02403 3.25208 R19 2.75643 0.01134 -0.00001 0.03641 0.03641 2.79283 A1 2.09810 -0.00444 0.00000 0.00041 0.00035 2.09846 A2 2.10100 0.00168 0.00000 -0.00391 -0.00390 2.09710 A3 2.08408 0.00276 0.00000 0.00353 0.00354 2.08762 A4 2.10665 0.00411 0.00000 -0.00281 -0.00282 2.10383 A5 2.09925 -0.00277 0.00000 -0.00234 -0.00233 2.09691 A6 2.07725 -0.00135 0.00000 0.00512 0.00513 2.08237 A7 2.06904 0.00861 0.00000 0.01105 0.01103 2.08007 A8 2.06077 -0.02019 0.00001 0.00157 0.00153 2.06230 A9 2.15046 0.01139 -0.00001 -0.01373 -0.01379 2.13667 A10 2.10233 -0.02027 0.00000 -0.00619 -0.00635 2.09599 A11 2.11993 0.06723 -0.00001 0.00149 0.00125 2.12118 A12 2.05739 -0.04683 0.00001 0.00763 0.00742 2.06481 A13 2.09836 0.01249 0.00000 -0.00079 -0.00079 2.09757 A14 2.08620 -0.00574 0.00000 0.00520 0.00520 2.09140 A15 2.09857 -0.00675 0.00000 -0.00446 -0.00446 2.09411 A16 2.09119 -0.00054 0.00000 -0.00203 -0.00207 2.08912 A17 2.08860 0.00063 0.00000 0.00369 0.00371 2.09231 A18 2.10313 -0.00009 0.00000 -0.00164 -0.00162 2.10150 A19 2.07853 -0.01661 0.00004 -0.11793 -0.11558 1.96296 A20 1.80698 0.00927 -0.00001 0.11717 0.11959 1.92657 A21 1.69603 0.00642 -0.00001 0.06337 0.06833 1.76436 A22 2.03855 -0.04086 0.00000 -0.02253 -0.03606 2.00249 A23 1.83901 -0.00265 -0.00003 0.10189 0.10769 1.94670 A24 2.12603 0.07504 0.00006 -0.15479 -0.16106 1.96497 A25 1.77486 0.00654 -0.00001 0.00078 0.00093 1.77579 A26 1.85315 -0.03813 0.00000 -0.01346 -0.03004 1.82311 A27 1.78051 -0.00275 -0.00004 0.15279 0.15869 1.93921 A28 1.83745 -0.00818 0.00000 -0.00844 -0.00844 1.82901 A29 1.89482 0.14719 -0.00002 0.17108 0.17105 2.06587 D1 -0.01328 0.00120 0.00000 0.00885 0.00894 -0.00434 D2 3.13818 0.00191 0.00000 0.01145 0.01151 -3.13350 D3 3.13164 -0.00011 0.00000 -0.00025 -0.00018 3.13146 D4 -0.00009 0.00060 0.00000 0.00235 0.00239 0.00230 D5 -0.01825 -0.00116 0.00000 -0.01093 -0.01090 -0.02915 D6 -3.13489 -0.00138 0.00000 -0.01195 -0.01199 3.13631 D7 3.12005 0.00014 0.00000 -0.00193 -0.00184 3.11821 D8 0.00341 -0.00009 0.00000 -0.00295 -0.00293 0.00048 D9 0.03571 0.00142 -0.00001 0.00900 0.00899 0.04469 D10 -3.02661 0.00331 -0.00001 0.02487 0.02494 -3.00167 D11 -3.11563 0.00071 0.00000 0.00640 0.00640 -3.10923 D12 0.10524 0.00260 0.00000 0.02226 0.02235 0.12759 D13 -0.02721 -0.00348 0.00001 -0.02456 -0.02452 -0.05173 D14 3.02228 -0.00433 0.00001 0.01392 0.01379 3.03607 D15 3.03076 -0.00700 0.00001 -0.04048 -0.04038 2.99039 D16 -0.20293 -0.00785 0.00001 -0.00199 -0.00206 -0.20499 D17 -0.57611 -0.00779 0.00002 -0.06330 -0.06117 -0.63728 D18 1.27946 -0.00082 0.00001 0.04121 0.03927 1.31872 D19 2.64873 -0.00557 0.00001 -0.04788 -0.04591 2.60282 D20 -1.77889 0.00140 0.00001 0.05663 0.05453 -1.72436 D21 -0.00363 0.00342 0.00000 0.02254 0.02244 0.01881 D22 3.12617 0.00258 0.00000 0.01860 0.01851 -3.13850 D23 -3.05636 -0.00163 -0.00001 -0.01431 -0.01436 -3.07072 D24 0.07344 -0.00247 -0.00001 -0.01825 -0.01828 0.05516 D25 -2.78402 -0.00201 -0.00004 0.03044 0.02535 -2.75866 D26 1.54474 0.01215 0.00000 -0.02605 -0.02751 1.51723 D27 -0.46453 -0.02668 0.00005 -0.21842 -0.21205 -0.67657 D28 0.26776 -0.00168 -0.00003 0.06727 0.06231 0.33007 D29 -1.68666 0.01248 0.00000 0.01078 0.00944 -1.67721 D30 2.58726 -0.02635 0.00005 -0.18159 -0.17509 2.41216 D31 0.02665 -0.00104 0.00000 -0.00473 -0.00478 0.02187 D32 -3.14010 -0.00080 0.00000 -0.00362 -0.00361 3.13947 D33 -3.10307 -0.00020 0.00000 -0.00083 -0.00092 -3.10399 D34 0.01336 0.00004 0.00000 0.00028 0.00025 0.01362 D35 0.89915 0.03676 -0.00004 0.24204 0.23430 1.13345 D36 -2.99136 0.00654 0.00003 0.02014 0.02529 -2.96608 D37 -1.13940 0.00099 0.00001 0.07240 0.07498 -1.06441 D38 -2.64577 -0.01895 -0.00008 -0.07658 -0.07667 -2.72244 Item Value Threshold Converged? Maximum Force 0.147192 0.000450 NO RMS Force 0.023597 0.000300 NO Maximum Displacement 0.769050 0.001800 NO RMS Displacement 0.140793 0.001200 NO Predicted change in Energy=-3.079577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.384013 -2.798830 0.206412 2 6 0 -2.008847 -2.808325 0.000032 3 6 0 -1.314006 -1.610109 -0.236182 4 6 0 -2.014128 -0.398176 -0.207944 5 6 0 -3.409118 -0.392498 -0.007212 6 6 0 -4.092880 -1.588708 0.185970 7 1 0 0.645437 -2.511528 -0.117383 8 1 0 -3.917357 -3.731666 0.379460 9 1 0 -1.461887 -3.747996 0.008694 10 6 0 0.117330 -1.694771 -0.628729 11 6 0 -1.312628 0.907662 -0.318431 12 1 0 -3.949709 0.552256 0.011096 13 1 0 -5.168794 -1.588438 0.343127 14 16 0 1.148637 -0.114640 -0.165913 15 1 0 -1.874464 1.770176 0.084962 16 1 0 -1.166940 1.214725 -1.409777 17 1 0 0.212028 -2.020215 -1.717865 18 8 0 -0.114319 0.925599 0.367415 19 8 0 1.999909 -0.316170 1.025272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390598 0.000000 3 C 2.427730 1.405106 0.000000 4 C 2.794890 2.419111 1.399911 0.000000 5 C 2.415926 2.792316 2.434029 1.409369 0.000000 6 C 1.402607 2.421824 2.810838 2.427704 1.391320 7 H 4.052635 2.673406 2.160112 3.398197 4.576225 8 H 1.088387 2.153818 3.414301 3.883230 3.399686 9 H 2.152807 1.087301 2.156941 3.401940 3.879604 10 C 3.765077 2.481123 1.486601 2.530085 3.810253 11 C 4.278337 3.794034 2.519114 1.486446 2.486471 12 H 3.404106 3.880796 3.418172 2.167435 1.088639 13 H 2.160830 3.404571 3.898135 3.416477 2.156263 14 S 5.280948 4.153695 2.882009 3.175727 4.568973 15 H 4.813450 4.581260 3.441450 2.192499 2.653454 16 H 4.861697 4.345262 3.062457 2.182563 3.094789 17 H 4.152179 2.916260 2.166183 3.141122 4.323019 18 O 4.958648 4.203141 2.869389 2.385937 3.568392 19 O 5.985043 4.830330 3.774597 4.200005 5.507215 6 7 8 9 10 6 C 0.000000 7 H 4.836865 0.000000 8 H 2.158823 4.749176 0.000000 9 H 3.408237 2.446541 2.483358 0.000000 10 C 4.289622 1.098846 4.630775 2.667577 0.000000 11 C 3.770422 3.945288 5.366099 4.669522 2.985586 12 H 2.152860 5.524368 4.299852 4.968042 4.690343 13 H 1.087331 5.905036 2.482105 4.303104 5.375771 14 S 5.456208 2.449620 6.248568 4.477343 1.942835 15 H 4.026621 4.972306 5.876258 5.534100 4.059859 16 H 4.355086 4.340501 5.935735 5.169880 3.274836 17 H 4.726841 1.729385 4.937576 2.961119 1.140657 18 O 4.709948 3.553322 6.012766 4.877203 2.812882 19 O 6.280594 2.821321 6.862705 4.979447 2.860134 11 12 13 14 15 11 C 0.000000 12 H 2.681249 0.000000 13 H 4.640925 2.485756 0.000000 14 S 2.669492 5.144824 6.507007 0.000000 15 H 1.105584 2.407370 4.711640 3.571359 0.000000 16 H 1.143044 3.193987 5.190880 2.945556 1.744523 17 H 3.585451 5.189121 5.778180 2.630021 4.687292 18 O 1.380816 3.869957 5.645236 1.720928 1.972613 19 O 3.778386 6.097596 7.312612 1.477904 4.499754 16 17 18 19 16 H 0.000000 17 H 3.530058 0.000000 18 O 2.085670 3.623909 0.000000 19 O 4.278088 3.691218 2.538646 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951853 -0.997576 -0.276484 2 6 0 1.681547 -1.509241 -0.035061 3 6 0 0.602270 -0.647779 0.224489 4 6 0 0.808684 0.736241 0.184077 5 6 0 2.098971 1.251645 -0.052224 6 6 0 3.168307 0.388204 -0.268464 7 1 0 -0.892972 -2.205027 0.151573 8 1 0 3.785297 -1.670975 -0.467508 9 1 0 1.516891 -2.584002 -0.034169 10 6 0 -0.687990 -1.249035 0.653097 11 6 0 -0.319428 1.694773 0.318620 12 1 0 2.255152 2.328668 -0.079891 13 1 0 4.164913 0.781886 -0.453073 14 16 0 -2.237987 -0.158984 0.224256 15 1 0 -0.123180 2.701141 -0.094933 16 1 0 -0.539596 1.932534 1.414770 17 1 0 -0.629036 -1.581116 1.742750 18 8 0 -1.458056 1.268989 -0.336275 19 8 0 -2.986314 -0.664333 -0.945714 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2484691 0.6825040 0.5612163 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.1048595934 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000475 0.000938 0.004268 Ang= 0.50 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582918060040E-01 A.U. after 19 cycles NFock= 18 Conv=0.48D-08 -V/T= 0.9983 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002561057 -0.000125208 0.000472319 2 6 -0.000850210 -0.003331887 -0.000107474 3 6 0.008003251 0.000840850 -0.008012072 4 6 -0.011298272 -0.003177961 0.004411784 5 6 0.002996545 -0.001066904 0.000906968 6 6 0.000007829 -0.001404611 0.001013348 7 1 -0.000095517 -0.002791091 0.003791678 8 1 -0.000021963 -0.000531355 0.000261209 9 1 -0.000283627 -0.001352423 0.000307998 10 6 0.017304312 0.013353365 0.004319689 11 6 -0.012764062 0.010824684 -0.036145710 12 1 -0.000085272 0.000076539 -0.000263237 13 1 -0.000518049 0.000101014 -0.000415124 14 16 -0.009326226 -0.019580682 -0.001940654 15 1 -0.002597077 0.000830753 0.007639035 16 1 0.000973711 -0.006976865 0.010094834 17 1 0.000545384 0.017047160 0.016433382 18 8 0.028025048 0.001696785 0.014387050 19 8 -0.017454748 -0.004432163 -0.017155025 ------------------------------------------------------------------- Cartesian Forces: Max 0.036145710 RMS 0.009636487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.128971907 RMS 0.026081356 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -8.25D-03 DEPred=-3.08D-02 R= 2.68D-01 Trust test= 2.68D-01 RLast= 5.45D-01 DXMaxT set to 3.57D-01 ITU= 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00398 0.00741 0.01304 0.01980 Eigenvalues --- 0.01993 0.02124 0.02143 0.02157 0.02262 Eigenvalues --- 0.02300 0.02598 0.04113 0.06018 0.06613 Eigenvalues --- 0.08175 0.11487 0.12132 0.14003 0.14655 Eigenvalues --- 0.15882 0.15995 0.15999 0.16004 0.16012 Eigenvalues --- 0.19124 0.21328 0.21999 0.22169 0.22659 Eigenvalues --- 0.24499 0.24760 0.25573 0.30949 0.32151 Eigenvalues --- 0.33572 0.33648 0.33681 0.33683 0.33707 Eigenvalues --- 0.39181 0.40133 0.40974 0.42350 0.43487 Eigenvalues --- 0.45962 0.48524 0.49833 0.77729 1.00228 Eigenvalues --- 6.95218 RFO step: Lambda=-3.52037629D-02 EMin= 2.37536475D-03 Quartic linear search produced a step of -0.36800. Maximum step size ( 0.357) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.15376993 RMS(Int)= 0.00618676 Iteration 2 RMS(Cart)= 0.01002687 RMS(Int)= 0.00130319 Iteration 3 RMS(Cart)= 0.00006053 RMS(Int)= 0.00130272 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00130272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62785 0.00806 -0.00104 0.00682 0.00582 2.63367 R2 2.65054 0.00870 0.00168 0.00260 0.00428 2.65482 R3 2.05675 0.00051 0.00103 -0.00018 0.00085 2.05760 R4 2.65527 0.00335 0.00778 0.00628 0.01411 2.66938 R5 2.05470 0.00103 0.00122 0.00188 0.00310 2.05780 R6 2.64545 -0.01824 0.00349 -0.01528 -0.01179 2.63366 R7 2.80927 0.00904 0.00899 -0.02840 -0.01941 2.78986 R8 2.66332 -0.00756 -0.00146 0.00222 0.00071 2.66403 R9 2.80898 -0.01998 0.00100 0.02850 0.02950 2.83847 R10 2.62921 0.00489 -0.00072 0.00539 0.00463 2.63384 R11 2.05723 0.00010 0.00155 -0.00215 -0.00060 2.05663 R12 2.05476 0.00045 0.00101 -0.00050 0.00051 2.05527 R13 2.07652 0.00379 -0.00500 0.01068 0.00569 2.08221 R14 2.15553 -0.02051 0.00962 -0.03344 -0.02382 2.13171 R15 2.08925 0.00476 -0.00821 0.02210 0.01389 2.10314 R16 2.16004 -0.01139 0.00048 -0.01683 -0.01635 2.14369 R17 2.60936 -0.00155 0.01228 0.23491 0.24719 2.85656 R18 3.25208 0.00078 0.00884 0.04162 0.05047 3.30255 R19 2.79283 -0.02328 -0.01340 0.05783 0.04444 2.83727 A1 2.09846 0.00285 -0.00013 0.00055 0.00043 2.09888 A2 2.09710 -0.00166 0.00144 -0.00243 -0.00104 2.09606 A3 2.08762 -0.00117 -0.00130 0.00194 0.00059 2.08821 A4 2.10383 -0.00847 0.00104 -0.01129 -0.01022 2.09362 A5 2.09691 0.00333 0.00086 -0.00263 -0.00189 2.09502 A6 2.08237 0.00518 -0.00189 0.01414 0.01214 2.09451 A7 2.08007 -0.00161 -0.00406 0.01285 0.00843 2.08851 A8 2.06230 0.03977 -0.00056 0.05637 0.05542 2.11772 A9 2.13667 -0.03718 0.00507 -0.06506 -0.06051 2.07616 A10 2.09599 0.02071 0.00234 0.00018 0.00249 2.09848 A11 2.12118 -0.09123 -0.00046 -0.05706 -0.05744 2.06373 A12 2.06481 0.07044 -0.00273 0.05672 0.05405 2.11886 A13 2.09757 -0.01386 0.00029 -0.00455 -0.00441 2.09315 A14 2.09140 0.00692 -0.00191 0.00425 0.00234 2.09374 A15 2.09411 0.00700 0.00164 0.00053 0.00218 2.09629 A16 2.08912 0.00073 0.00076 0.00340 0.00409 2.09322 A17 2.09231 -0.00022 -0.00137 -0.00030 -0.00164 2.09067 A18 2.10150 -0.00048 0.00060 -0.00299 -0.00237 2.09914 A19 1.96296 -0.00311 0.04253 -0.01816 0.02289 1.98585 A20 1.92657 0.00778 -0.04401 0.09365 0.04814 1.97471 A21 1.76436 0.00482 -0.02515 0.02988 0.00192 1.76628 A22 2.00249 0.03389 0.01327 -0.02958 -0.01130 1.99119 A23 1.94670 0.01449 -0.03963 -0.00094 -0.04298 1.90372 A24 1.96497 -0.10023 0.05927 -0.07494 -0.01334 1.95163 A25 1.77579 -0.00257 -0.00034 0.03620 0.03506 1.81085 A26 1.82311 0.05175 0.01105 0.02103 0.03803 1.86114 A27 1.93921 0.01589 -0.05840 0.06292 0.00158 1.94078 A28 1.82901 0.00326 0.00311 -0.03435 -0.03125 1.79776 A29 2.06587 -0.12897 -0.06295 0.15412 0.09117 2.15705 D1 -0.00434 -0.00198 -0.00329 -0.00359 -0.00735 -0.01169 D2 -3.13350 -0.00644 -0.00423 -0.02402 -0.02880 3.12088 D3 3.13146 0.00156 0.00007 0.00807 0.00797 3.13943 D4 0.00230 -0.00289 -0.00088 -0.01236 -0.01348 -0.01118 D5 -0.02915 0.00315 0.00401 0.00868 0.01274 -0.01640 D6 3.13631 0.00218 0.00441 0.00339 0.00801 -3.13887 D7 3.11821 -0.00037 0.00068 -0.00290 -0.00250 3.11571 D8 0.00048 -0.00134 0.00108 -0.00820 -0.00724 -0.00676 D9 0.04469 -0.00442 -0.00331 -0.01572 -0.01868 0.02601 D10 -3.00167 -0.01362 -0.00918 -0.05974 -0.07054 -3.07222 D11 -3.10923 -0.00001 -0.00235 0.00443 0.00266 -3.10657 D12 0.12759 -0.00921 -0.00823 -0.03959 -0.04920 0.07839 D13 -0.05173 0.00882 0.00902 0.03017 0.03935 -0.01239 D14 3.03607 0.00919 -0.00508 0.02836 0.02424 3.06032 D15 2.99039 0.02291 0.01486 0.08331 0.09649 3.08688 D16 -0.20499 0.02328 0.00076 0.08149 0.08139 -0.12361 D17 -0.63728 0.00683 0.02251 -0.01508 0.00608 -0.63120 D18 1.31872 0.01560 -0.01445 0.06703 0.05342 1.37214 D19 2.60282 -0.00493 0.01689 -0.06542 -0.04937 2.55345 D20 -1.72436 0.00384 -0.02007 0.01669 -0.00203 -1.72639 D21 0.01881 -0.00792 -0.00826 -0.02589 -0.03443 -0.01563 D22 -3.13850 -0.00379 -0.00681 -0.00915 -0.01608 3.12860 D23 -3.07072 -0.00339 0.00528 -0.02072 -0.01539 -3.08611 D24 0.05516 0.00074 0.00673 -0.00398 0.00296 0.05812 D25 -2.75866 0.02232 -0.00933 0.15818 0.15073 -2.60793 D26 1.51723 -0.00646 0.01012 0.13178 0.14257 1.65981 D27 -0.67657 0.03942 0.07803 0.10720 0.18252 -0.49406 D28 0.33007 0.02131 -0.02293 0.15479 0.13385 0.46393 D29 -1.67721 -0.00747 -0.00348 0.12839 0.12569 -1.55152 D30 2.41216 0.03842 0.06443 0.10380 0.16564 2.57780 D31 0.02187 0.00194 0.00176 0.00611 0.00815 0.03002 D32 3.13947 0.00292 0.00133 0.01148 0.01293 -3.13079 D33 -3.10399 -0.00220 0.00034 -0.01069 -0.01022 -3.11421 D34 0.01362 -0.00122 -0.00009 -0.00532 -0.00545 0.00817 D35 1.13345 -0.03257 -0.08622 0.04687 -0.03656 1.09689 D36 -2.96608 -0.01569 -0.00931 -0.02090 -0.03260 -2.99868 D37 -1.06441 0.01350 -0.02759 0.05652 0.02853 -1.03589 D38 -2.72244 0.02345 0.02821 0.03617 0.06439 -2.65805 Item Value Threshold Converged? Maximum Force 0.128972 0.000450 NO RMS Force 0.026081 0.000300 NO Maximum Displacement 0.455062 0.001800 NO RMS Displacement 0.160236 0.001200 NO Predicted change in Energy=-2.508159D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.415668 -2.819298 0.174911 2 6 0 -2.031951 -2.801172 0.009557 3 6 0 -1.362435 -1.574820 -0.198230 4 6 0 -2.088464 -0.385217 -0.205422 5 6 0 -3.485997 -0.405412 -0.021373 6 6 0 -4.147353 -1.620269 0.149873 7 1 0 0.666934 -2.283794 0.092563 8 1 0 -3.934299 -3.763508 0.333199 9 1 0 -1.466089 -3.730716 0.048872 10 6 0 0.089175 -1.527826 -0.463131 11 6 0 -1.333115 0.907804 -0.322542 12 1 0 -4.047015 0.527147 -0.015677 13 1 0 -5.226628 -1.643066 0.282250 14 16 0 1.286391 -0.274135 -0.381744 15 1 0 -1.821841 1.767233 0.188488 16 1 0 -1.304080 1.222826 -1.411929 17 1 0 0.354175 -1.788763 -1.528113 18 8 0 0.060716 0.798311 0.252134 19 8 0 2.141791 -0.556978 0.819319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393679 0.000000 3 C 2.429758 1.412574 0.000000 4 C 2.798369 2.426159 1.393673 0.000000 5 C 2.422874 2.802654 2.430702 1.409745 0.000000 6 C 1.404870 2.426756 2.806957 2.427059 1.393770 7 H 4.118395 2.749282 2.169226 3.359406 4.559401 8 H 1.088837 2.156330 3.418663 3.887167 3.406392 9 H 2.155789 1.088944 2.172485 3.412386 3.891351 10 C 3.789317 2.518734 1.476331 2.472667 3.773171 11 C 4.298345 3.788821 2.485908 1.502056 2.539713 12 H 3.410808 3.890864 3.414463 2.168947 1.088319 13 H 2.162087 3.409037 3.894548 3.415858 2.157260 14 S 5.375600 4.189323 2.956644 3.381283 4.787775 15 H 4.855587 4.576733 3.395574 2.204380 2.744785 16 H 4.828626 4.329316 3.050130 2.157943 3.057052 17 H 4.263098 3.013802 2.181997 3.112224 4.350959 18 O 5.017798 4.170656 2.803558 2.495811 3.755387 19 O 6.034791 4.807519 3.788272 4.355990 5.692252 6 7 8 9 10 6 C 0.000000 7 H 4.860134 0.000000 8 H 2.161591 4.839297 0.000000 9 H 3.413702 2.577844 2.484749 0.000000 10 C 4.281646 1.101856 4.671270 2.744762 0.000000 11 C 3.812383 3.789301 5.386772 4.655266 2.823999 12 H 2.156124 5.489482 4.306291 4.979432 4.640172 13 H 1.087602 5.931322 2.483744 4.307482 5.369044 14 S 5.623191 2.155788 6.320006 4.439542 1.735422 15 H 4.109096 4.755420 5.922205 5.511215 3.864453 16 H 4.313539 4.294737 5.901445 5.166988 3.226060 17 H 4.807056 1.723213 5.074949 3.093772 1.128052 18 O 4.854671 3.145208 6.064397 4.783778 2.433788 19 O 6.413429 2.384381 6.887453 4.866518 2.607768 11 12 13 14 15 11 C 0.000000 12 H 2.757593 0.000000 13 H 4.693842 2.487985 0.000000 14 S 2.874422 5.405671 6.688369 0.000000 15 H 1.112934 2.555562 4.819907 3.762107 0.000000 16 H 1.134392 3.155500 5.144897 3.164287 1.767990 17 H 3.401739 5.198209 5.868902 2.115961 4.508533 18 O 1.511624 4.125374 5.823851 1.747633 2.118226 19 O 3.940102 6.338285 7.467371 1.501419 4.637917 16 17 18 19 16 H 0.000000 17 H 3.439909 0.000000 18 O 2.193624 3.154101 0.000000 19 O 4.474393 3.197390 2.547425 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.945006 -1.130663 -0.161089 2 6 0 1.623756 -1.537146 0.016146 3 6 0 0.604080 -0.572366 0.173713 4 6 0 0.922892 0.783272 0.119584 5 6 0 2.258017 1.191229 -0.076361 6 6 0 3.266156 0.236512 -0.197878 7 1 0 -1.101394 -1.891364 -0.065341 8 1 0 3.733071 -1.872421 -0.280741 9 1 0 1.376200 -2.597542 0.024771 10 6 0 -0.791222 -0.967990 0.449696 11 6 0 -0.198631 1.780352 0.184325 12 1 0 2.500275 2.250884 -0.130040 13 1 0 4.299427 0.545185 -0.339122 14 16 0 -2.319225 -0.155212 0.322068 15 1 0 0.000500 2.724583 -0.370108 16 1 0 -0.330392 2.120891 1.258344 17 1 0 -0.967438 -1.248747 1.527946 18 8 0 -1.485661 1.215211 -0.371713 19 8 0 -3.037209 -0.746121 -0.856738 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3622175 0.6557080 0.5415656 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.7770835461 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 0.026171 0.001324 0.014886 Ang= 3.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.274882074104E-01 A.U. after 18 cycles NFock= 17 Conv=0.62D-08 -V/T= 0.9992 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901800 0.002150595 0.000067029 2 6 0.003109457 0.002185931 -0.001060514 3 6 0.004339337 0.000221498 0.000462158 4 6 -0.002560942 0.010573666 0.009715078 5 6 0.004510314 0.000033801 -0.002120292 6 6 0.002125785 -0.000402047 0.000111896 7 1 -0.009609421 -0.023306342 0.011437479 8 1 0.000201403 -0.000124664 -0.000108157 9 1 -0.000161306 0.000753022 -0.000374026 10 6 0.016513515 -0.051453551 -0.032931995 11 6 0.032791228 -0.005046424 -0.010101222 12 1 0.000230876 0.000030103 0.000176425 13 1 -0.000197443 0.000154012 -0.000098288 14 16 -0.004909293 0.049177952 0.053824264 15 1 0.011577171 -0.006959205 0.007196178 16 1 0.008891180 -0.004769917 0.012796111 17 1 -0.019229780 -0.014007231 -0.006017147 18 8 -0.035098758 0.031742827 -0.014352279 19 8 -0.013425123 0.009045972 -0.028622699 ------------------------------------------------------------------- Cartesian Forces: Max 0.053824264 RMS 0.016871849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231824298 RMS 0.053065860 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 DE= 3.08D-02 DEPred=-2.51D-02 R=-1.23D+00 Trust test=-1.23D+00 RLast= 5.27D-01 DXMaxT set to 1.78D-01 ITU= -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72890. Iteration 1 RMS(Cart)= 0.11970120 RMS(Int)= 0.00368513 Iteration 2 RMS(Cart)= 0.00563888 RMS(Int)= 0.00008663 Iteration 3 RMS(Cart)= 0.00001702 RMS(Int)= 0.00008596 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63367 -0.01760 -0.00424 0.00000 -0.00425 2.62942 R2 2.65482 -0.02782 -0.00312 0.00000 -0.00311 2.65171 R3 2.05760 0.00000 -0.00062 0.00000 -0.00062 2.05698 R4 2.66938 0.00484 -0.01029 0.00000 -0.01030 2.65908 R5 2.05780 -0.00074 -0.00226 0.00000 -0.00226 2.05554 R6 2.63366 0.09704 0.00859 0.00000 0.00859 2.64225 R7 2.78986 -0.01001 0.01415 0.00000 0.01415 2.80401 R8 2.66403 0.00963 -0.00052 0.00000 -0.00051 2.66352 R9 2.83847 0.06130 -0.02150 0.00000 -0.02150 2.81697 R10 2.63384 -0.01219 -0.00338 0.00000 -0.00337 2.63048 R11 2.05663 -0.00009 0.00044 0.00000 0.00044 2.05707 R12 2.05527 0.00018 -0.00037 0.00000 -0.00037 2.05490 R13 2.08221 0.01672 -0.00415 0.00000 -0.00415 2.07806 R14 2.13171 0.00440 0.01736 0.00000 0.01736 2.14907 R15 2.10314 -0.00715 -0.01012 0.00000 -0.01012 2.09302 R16 2.14369 -0.01339 0.01192 0.00000 0.01192 2.15561 R17 2.85656 -0.05166 -0.18018 0.00000 -0.18018 2.67638 R18 3.30255 -0.05773 -0.03678 0.00000 -0.03678 3.26576 R19 2.83727 -0.03225 -0.03239 0.00000 -0.03239 2.80488 A1 2.09888 -0.00498 -0.00031 0.00000 -0.00031 2.09858 A2 2.09606 0.00225 0.00076 0.00000 0.00077 2.09682 A3 2.08821 0.00277 -0.00043 0.00000 -0.00042 2.08779 A4 2.09362 0.03133 0.00745 0.00000 0.00744 2.10106 A5 2.09502 -0.01527 0.00138 0.00000 0.00140 2.09642 A6 2.09451 -0.01602 -0.00885 0.00000 -0.00883 2.08569 A7 2.08851 -0.01736 -0.00615 0.00000 -0.00608 2.08243 A8 2.11772 -0.13840 -0.04039 0.00000 -0.04033 2.07739 A9 2.07616 0.15513 0.04411 0.00000 0.04423 2.12039 A10 2.09848 -0.05123 -0.00182 0.00000 -0.00180 2.09668 A11 2.06373 0.23182 0.04187 0.00000 0.04187 2.10561 A12 2.11886 -0.18025 -0.03939 0.00000 -0.03939 2.07946 A13 2.09315 0.04221 0.00322 0.00000 0.00325 2.09640 A14 2.09374 -0.02129 -0.00171 0.00000 -0.00171 2.09203 A15 2.09629 -0.02091 -0.00159 0.00000 -0.00159 2.09470 A16 2.09322 0.00005 -0.00298 0.00000 -0.00297 2.09025 A17 2.09067 0.00018 0.00119 0.00000 0.00119 2.09186 A18 2.09914 -0.00023 0.00173 0.00000 0.00172 2.10085 A19 1.98585 -0.03500 -0.01669 0.00000 -0.01657 1.96928 A20 1.97471 -0.03808 -0.03509 0.00000 -0.03497 1.93974 A21 1.76628 0.01560 -0.00140 0.00000 -0.00115 1.76513 A22 1.99119 -0.06651 0.00823 0.00000 0.00822 1.99941 A23 1.90372 -0.02692 0.03133 0.00000 0.03142 1.93514 A24 1.95163 0.19994 0.00973 0.00000 0.00980 1.96143 A25 1.81085 0.01885 -0.02555 0.00000 -0.02548 1.78536 A26 1.86114 -0.10233 -0.02772 0.00000 -0.02771 1.83343 A27 1.94078 -0.04023 -0.00115 0.00000 -0.00096 1.93982 A28 1.79776 0.00778 0.02278 0.00000 0.02278 1.82054 A29 2.15705 0.07570 -0.06646 0.00000 -0.06646 2.09059 D1 -0.01169 0.00372 0.00536 0.00000 0.00545 -0.00625 D2 3.12088 0.00854 0.02099 0.00000 0.02110 -3.14120 D3 3.13943 -0.00130 -0.00581 0.00000 -0.00578 3.13365 D4 -0.01118 0.00352 0.00983 0.00000 0.00987 -0.00131 D5 -0.01640 -0.00360 -0.00929 0.00000 -0.00930 -0.02570 D6 -3.13887 -0.00402 -0.00584 0.00000 -0.00587 3.13844 D7 3.11571 0.00140 0.00183 0.00000 0.00188 3.11758 D8 -0.00676 0.00098 0.00528 0.00000 0.00530 -0.00146 D9 0.02601 0.00396 0.01362 0.00000 0.01354 0.03956 D10 -3.07222 0.01706 0.05142 0.00000 0.05174 -3.02048 D11 -3.10657 -0.00086 -0.00194 0.00000 -0.00206 -3.10863 D12 0.07839 0.01225 0.03586 0.00000 0.03613 0.11452 D13 -0.01239 -0.01184 -0.02868 0.00000 -0.02871 -0.04110 D14 3.06032 -0.01326 -0.01767 0.00000 -0.01784 3.04247 D15 3.08688 -0.03184 -0.07033 0.00000 -0.07001 3.01686 D16 -0.12361 -0.03326 -0.05932 0.00000 -0.05915 -0.18276 D17 -0.63120 0.00466 -0.00443 0.00000 -0.00429 -0.63549 D18 1.37214 -0.02490 -0.03894 0.00000 -0.03900 1.33314 D19 2.55345 0.02180 0.03598 0.00000 0.03604 2.58950 D20 -1.72639 -0.00776 0.00148 0.00000 0.00134 -1.72505 D21 -0.01563 0.01238 0.02510 0.00000 0.02516 0.00953 D22 3.12860 0.00799 0.01172 0.00000 0.01175 3.14036 D23 -3.08611 -0.00286 0.01122 0.00000 0.01121 -3.07490 D24 0.05812 -0.00726 -0.00216 0.00000 -0.00219 0.05592 D25 -2.60793 -0.02841 -0.10987 0.00000 -0.10986 -2.71779 D26 1.65981 0.00549 -0.10392 0.00000 -0.10397 1.55584 D27 -0.49406 -0.05987 -0.13304 0.00000 -0.13295 -0.62701 D28 0.46393 -0.02424 -0.09757 0.00000 -0.09759 0.36634 D29 -1.55152 0.00965 -0.09162 0.00000 -0.09169 -1.64321 D30 2.57780 -0.05570 -0.12073 0.00000 -0.12068 2.45712 D31 0.03002 -0.00404 -0.00594 0.00000 -0.00600 0.02403 D32 -3.13079 -0.00361 -0.00942 0.00000 -0.00945 -3.14023 D33 -3.11421 0.00036 0.00745 0.00000 0.00743 -3.10678 D34 0.00817 0.00078 0.00397 0.00000 0.00398 0.01215 D35 1.09689 0.05263 0.02665 0.00000 0.02665 1.12354 D36 -2.99868 0.02704 0.02376 0.00000 0.02382 -2.97485 D37 -1.03589 -0.02582 -0.02079 0.00000 -0.02086 -1.05674 D38 -2.65805 -0.01606 -0.04693 0.00000 -0.04693 -2.70498 Item Value Threshold Converged? Maximum Force 0.231824 0.000450 NO RMS Force 0.053066 0.000300 NO Maximum Displacement 0.333901 0.001800 NO RMS Displacement 0.117768 0.001200 NO Predicted change in Energy=-6.572437D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.393707 -2.804266 0.198506 2 6 0 -2.016167 -2.806610 0.002410 3 6 0 -1.327850 -1.600851 -0.226426 4 6 0 -2.034901 -0.394727 -0.207430 5 6 0 -3.430547 -0.395770 -0.010481 6 6 0 -4.108498 -1.596934 0.177185 7 1 0 0.653771 -2.451674 -0.063574 8 1 0 -3.923245 -3.740089 0.367846 9 1 0 -1.464117 -3.743711 0.018981 10 6 0 0.111038 -1.650193 -0.585422 11 6 0 -1.318639 0.907706 -0.320382 12 1 0 -3.976528 0.545836 0.004685 13 1 0 -5.185346 -1.602663 0.328230 14 16 0 1.187402 -0.157116 -0.221684 15 1 0 -1.861360 1.770587 0.112765 16 1 0 -1.205089 1.215743 -1.412816 17 1 0 0.252619 -1.959551 -1.670580 18 8 0 -0.065382 0.892917 0.339143 19 8 0 2.040797 -0.380285 0.972049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391430 0.000000 3 C 2.428279 1.407125 0.000000 4 C 2.795893 2.421067 1.398219 0.000000 5 C 2.417827 2.795136 2.433143 1.409474 0.000000 6 C 1.403222 2.423162 2.809790 2.427558 1.391989 7 H 4.071251 2.694235 2.162694 3.388315 4.572878 8 H 1.088509 2.154501 3.415490 3.884358 3.401523 9 H 2.153626 1.087746 2.161167 3.404812 3.882837 10 C 3.772223 2.491556 1.483817 2.514782 3.800916 11 C 4.284144 3.793004 2.510333 1.490678 2.501048 12 H 3.405941 3.883544 3.417187 2.167848 1.088552 13 H 2.161168 3.405781 3.897168 3.416335 2.156534 14 S 5.307591 4.163279 2.900153 3.231083 4.628932 15 H 4.825425 4.581144 3.430201 2.195729 2.677805 16 H 4.852513 4.340511 3.058724 2.176042 3.084830 17 H 4.183625 2.943432 2.170743 3.134043 4.332095 18 O 4.976614 4.195884 2.851766 2.415734 3.620398 19 O 6.000657 4.825578 3.778082 4.242957 5.558885 6 7 8 9 10 6 C 0.000000 7 H 4.844353 0.000000 8 H 2.159580 4.774433 0.000000 9 H 3.409755 2.482261 2.483754 0.000000 10 C 4.288227 1.099662 4.642395 2.688724 0.000000 11 C 3.782077 3.904073 5.372116 4.666048 2.942290 12 H 2.153749 5.516284 4.301614 4.971179 4.677495 13 H 1.087404 5.913511 2.482550 4.304331 5.374821 14 S 5.502611 2.361093 6.269287 4.466781 1.876204 15 H 4.048948 4.917771 5.889312 5.529383 4.009932 16 H 4.343850 4.327328 5.926162 5.168493 3.260423 17 H 4.750270 1.727882 4.976277 2.997503 1.137240 18 O 4.751039 3.444655 6.028986 4.853584 2.711706 19 O 6.318692 2.699446 6.871910 4.950292 2.786099 11 12 13 14 15 11 C 0.000000 12 H 2.702034 0.000000 13 H 4.655542 2.486357 0.000000 14 S 2.724670 5.216469 6.557738 0.000000 15 H 1.107577 2.446555 4.740689 3.622546 0.000000 16 H 1.140699 3.184172 5.178523 3.004588 1.750983 17 H 3.537378 5.193183 5.804659 2.494372 4.643614 18 O 1.416278 3.940734 5.695794 1.728167 2.011737 19 O 3.822971 6.164550 7.357027 1.484279 4.537780 16 17 18 19 16 H 0.000000 17 H 3.503405 0.000000 18 O 2.114831 3.503809 0.000000 19 O 4.332512 3.560217 2.541181 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.951141 -1.036633 -0.245118 2 6 0 1.665638 -1.518565 -0.018624 3 6 0 0.601952 -0.627041 0.213236 4 6 0 0.840266 0.749927 0.166505 5 6 0 2.143895 1.235023 -0.061208 6 6 0 3.196970 0.344873 -0.251726 7 1 0 -0.957472 -2.121441 0.102759 8 1 0 3.772454 -1.730070 -0.416703 9 1 0 1.477408 -2.589889 -0.013577 10 6 0 -0.721696 -1.171698 0.604411 11 6 0 -0.285501 1.720180 0.282161 12 1 0 2.324316 2.307892 -0.097892 13 1 0 4.204563 0.714566 -0.426459 14 16 0 -2.259692 -0.157406 0.249556 15 1 0 -0.087674 2.711021 -0.171518 16 1 0 -0.481174 1.987530 1.373688 17 1 0 -0.727047 -1.492389 1.695485 18 8 0 -1.464962 1.255498 -0.349333 19 8 0 -3.000824 -0.686138 -0.922729 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2810045 0.6749701 0.5557252 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.9593260510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.007769 0.000409 0.004410 Ang= 1.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.018418 -0.000928 -0.010487 Ang= -2.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.629321586754E-01 A.U. after 14 cycles NFock= 13 Conv=0.88D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001619437 0.000475255 0.000333461 2 6 0.000312622 -0.001780840 -0.000488471 3 6 0.006934729 0.000375496 -0.005788974 4 6 -0.008441887 0.001085722 0.006127215 5 6 0.003420585 -0.000752683 0.000107114 6 6 0.000621068 -0.001122946 0.000745277 7 1 -0.002501842 -0.008023474 0.004947832 8 1 0.000037526 -0.000425211 0.000165151 9 1 -0.000233529 -0.000770837 0.000113397 10 6 0.021574043 0.000679842 -0.005930894 11 6 0.004273026 0.006753856 -0.025063557 12 1 0.000018603 0.000073455 -0.000146586 13 1 -0.000443241 0.000115144 -0.000330037 14 16 -0.013027797 -0.004847714 0.011794484 15 1 0.001706326 -0.001447616 0.007904429 16 1 0.003167821 -0.006376033 0.011317665 17 1 -0.004219124 0.010560097 0.012570899 18 8 0.005999556 0.006657375 0.001667432 19 8 -0.017579046 -0.001228887 -0.020045838 ------------------------------------------------------------------- Cartesian Forces: Max 0.025063557 RMS 0.007449893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.090733475 RMS 0.014273973 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 ITU= 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00277 0.00412 0.00908 0.01350 0.01981 Eigenvalues --- 0.01998 0.02124 0.02155 0.02181 0.02264 Eigenvalues --- 0.02335 0.03941 0.05907 0.06167 0.08098 Eigenvalues --- 0.09985 0.11598 0.12119 0.15348 0.15682 Eigenvalues --- 0.15996 0.16000 0.16004 0.16010 0.18551 Eigenvalues --- 0.20508 0.21985 0.22049 0.22617 0.24224 Eigenvalues --- 0.24663 0.25690 0.30469 0.31426 0.33441 Eigenvalues --- 0.33647 0.33672 0.33681 0.33689 0.38874 Eigenvalues --- 0.39590 0.40147 0.41258 0.42591 0.45625 Eigenvalues --- 0.48317 0.49067 0.50089 0.78724 1.20422 Eigenvalues --- 8.19204 RFO step: Lambda=-1.67097905D-02 EMin= 2.76700175D-03 Quartic linear search produced a step of 0.01678. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.07098569 RMS(Int)= 0.00493698 Iteration 2 RMS(Cart)= 0.00475189 RMS(Int)= 0.00020868 Iteration 3 RMS(Cart)= 0.00005347 RMS(Int)= 0.00020621 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62942 0.00294 0.00003 -0.00021 -0.00019 2.62923 R2 2.65171 0.00161 0.00002 -0.00561 -0.00561 2.64610 R3 2.05698 0.00037 0.00000 0.00037 0.00037 2.05736 R4 2.65908 0.00262 0.00006 0.00195 0.00203 2.66111 R5 2.05554 0.00055 0.00001 0.00038 0.00040 2.05594 R6 2.64225 0.00753 -0.00005 0.01054 0.01051 2.65276 R7 2.80401 0.01149 -0.00009 0.00715 0.00706 2.81107 R8 2.66352 -0.00483 0.00000 -0.00374 -0.00373 2.65979 R9 2.81697 -0.00691 0.00013 0.02905 0.02918 2.84616 R10 2.63048 0.00122 0.00002 0.00111 0.00110 2.63158 R11 2.05707 0.00005 0.00000 -0.00035 -0.00035 2.05672 R12 2.05490 0.00039 0.00000 0.00045 0.00045 2.05534 R13 2.07806 0.00696 0.00003 0.01643 0.01645 2.09451 R14 2.14907 -0.01539 -0.00011 -0.02477 -0.02488 2.12419 R15 2.09302 0.00113 0.00006 0.00805 0.00812 2.10113 R16 2.15561 -0.01225 -0.00007 -0.02243 -0.02251 2.13310 R17 2.67638 -0.02485 0.00112 0.03380 0.03493 2.71131 R18 3.26576 -0.01582 0.00023 -0.05687 -0.05664 3.20912 R19 2.80488 -0.02604 0.00020 -0.09981 -0.09961 2.70528 A1 2.09858 0.00175 0.00000 -0.00377 -0.00377 2.09480 A2 2.09682 -0.00112 0.00000 0.00013 0.00011 2.09693 A3 2.08779 -0.00063 0.00000 0.00365 0.00364 2.09142 A4 2.10106 -0.00041 -0.00005 0.00499 0.00491 2.10597 A5 2.09642 -0.00039 -0.00001 -0.00428 -0.00438 2.09204 A6 2.08569 0.00081 0.00006 -0.00059 -0.00063 2.08506 A7 2.08243 -0.00570 0.00004 0.00061 0.00046 2.08289 A8 2.07739 0.00234 0.00025 -0.01898 -0.01905 2.05834 A9 2.12039 0.00373 -0.00027 0.02142 0.02086 2.14125 A10 2.09668 0.00704 0.00001 -0.01066 -0.01069 2.08599 A11 2.10561 -0.02857 -0.00026 0.03298 0.03261 2.13822 A12 2.07946 0.02154 0.00025 -0.02104 -0.02093 2.05853 A13 2.09640 -0.00327 -0.00002 0.01018 0.01012 2.10652 A14 2.09203 0.00156 0.00001 -0.00436 -0.00441 2.08762 A15 2.09470 0.00174 0.00001 -0.00564 -0.00569 2.08901 A16 2.09025 0.00072 0.00002 -0.00035 -0.00036 2.08989 A17 2.09186 -0.00020 -0.00001 0.00153 0.00151 2.09337 A18 2.10085 -0.00050 -0.00001 -0.00096 -0.00098 2.09987 A19 1.96928 -0.01076 0.00011 -0.06681 -0.06647 1.90281 A20 1.93974 -0.00144 0.00022 0.01919 0.01963 1.95937 A21 1.76513 0.00603 0.00001 0.04072 0.04121 1.80633 A22 1.99941 0.01788 -0.00005 -0.02672 -0.02733 1.97208 A23 1.93514 0.00814 -0.00019 0.03171 0.03159 1.96673 A24 1.96143 -0.04994 -0.00006 -0.00992 -0.01038 1.95105 A25 1.78536 0.00127 0.00016 0.04213 0.04236 1.82772 A26 1.83343 0.02172 0.00017 -0.02355 -0.02412 1.80931 A27 1.93982 0.00686 0.00001 -0.01271 -0.01263 1.92719 A28 1.82054 0.00274 -0.00014 0.00122 0.00108 1.82162 A29 2.09059 -0.09073 0.00041 -0.02053 -0.02011 2.07048 D1 -0.00625 -0.00092 -0.00003 -0.00056 -0.00058 -0.00683 D2 -3.14120 -0.00331 -0.00013 -0.02363 -0.02361 3.11837 D3 3.13365 0.00079 0.00004 0.00943 0.00944 -3.14010 D4 -0.00131 -0.00160 -0.00006 -0.01364 -0.01359 -0.01491 D5 -0.02570 0.00154 0.00006 0.01058 0.01063 -0.01508 D6 3.13844 0.00082 0.00004 -0.00078 -0.00069 3.13775 D7 3.11758 -0.00016 -0.00001 0.00064 0.00064 3.11822 D8 -0.00146 -0.00088 -0.00003 -0.01072 -0.01068 -0.01214 D9 0.03956 -0.00225 -0.00009 -0.01929 -0.01945 0.02011 D10 -3.02048 -0.00745 -0.00032 -0.06191 -0.06175 -3.08222 D11 -3.10863 0.00013 0.00001 0.00362 0.00348 -3.10515 D12 0.11452 -0.00508 -0.00022 -0.03900 -0.03882 0.07570 D13 -0.04110 0.00435 0.00018 0.02950 0.02958 -0.01152 D14 3.04247 0.00526 0.00011 0.05453 0.05479 3.09726 D15 3.01686 0.00961 0.00044 0.07123 0.07200 3.08886 D16 -0.18276 0.01052 0.00037 0.09626 0.09721 -0.08554 D17 -0.63549 0.00665 0.00003 0.03722 0.03742 -0.59807 D18 1.33314 0.00680 0.00024 0.05968 0.05971 1.39286 D19 2.58950 0.00178 -0.00022 -0.00530 -0.00531 2.58419 D20 -1.72505 0.00194 -0.00001 0.01716 0.01698 -1.70807 D21 0.00953 -0.00360 -0.00016 -0.01965 -0.01981 -0.01028 D22 3.14036 -0.00141 -0.00007 -0.00023 -0.00041 3.13995 D23 -3.07490 -0.00284 -0.00007 -0.04609 -0.04565 -3.12055 D24 0.05592 -0.00065 0.00001 -0.02668 -0.02625 0.02968 D25 -2.71779 0.01243 0.00069 0.05563 0.05599 -2.66180 D26 1.55584 -0.00612 0.00065 -0.00257 -0.00198 1.55386 D27 -0.62701 0.01627 0.00083 -0.00276 -0.00172 -0.62872 D28 0.36634 0.01288 0.00061 0.08074 0.08113 0.44747 D29 -1.64321 -0.00567 0.00057 0.02254 0.02316 -1.62005 D30 2.45712 0.01671 0.00075 0.02235 0.02343 2.48055 D31 0.02403 0.00068 0.00004 -0.00048 -0.00036 0.02367 D32 -3.14023 0.00141 0.00006 0.01097 0.01104 -3.12919 D33 -3.10678 -0.00150 -0.00005 -0.01993 -0.01978 -3.12656 D34 0.01215 -0.00078 -0.00002 -0.00848 -0.00839 0.00376 D35 1.12354 -0.01646 -0.00017 -0.09967 -0.10006 1.02348 D36 -2.97485 -0.01004 -0.00015 -0.15543 -0.15534 -3.13020 D37 -1.05674 0.00540 0.00013 -0.12423 -0.12411 -1.18085 D38 -2.70498 0.01564 0.00029 -0.10770 -0.10741 -2.81239 Item Value Threshold Converged? Maximum Force 0.090733 0.000450 NO RMS Force 0.014274 0.000300 NO Maximum Displacement 0.255499 0.001800 NO RMS Displacement 0.070803 0.001200 NO Predicted change in Energy=-8.566457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.403725 -2.809558 0.164492 2 6 0 -2.026955 -2.819100 -0.036040 3 6 0 -1.321315 -1.616222 -0.231453 4 6 0 -2.017054 -0.397433 -0.198290 5 6 0 -3.408234 -0.398658 0.015424 6 6 0 -4.100838 -1.595289 0.181655 7 1 0 0.563532 -2.559597 0.039658 8 1 0 -3.940648 -3.744442 0.316111 9 1 0 -1.484726 -3.762265 -0.027286 10 6 0 0.136071 -1.701741 -0.516977 11 6 0 -1.326302 0.933147 -0.342579 12 1 0 -3.948933 0.545498 0.042956 13 1 0 -5.177608 -1.589630 0.334946 14 16 0 1.121143 -0.195521 -0.226741 15 1 0 -1.867862 1.760941 0.165091 16 1 0 -1.239596 1.264268 -1.418220 17 1 0 0.345282 -1.955955 -1.591754 18 8 0 -0.037161 0.934983 0.287225 19 8 0 2.069175 -0.245081 0.844787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391331 0.000000 3 C 2.432541 1.408201 0.000000 4 C 2.805854 2.427117 1.403780 0.000000 5 C 2.415508 2.787314 2.428712 1.407500 0.000000 6 C 1.400253 2.417870 2.810133 2.433388 1.392573 7 H 3.977083 2.604552 2.125113 3.375055 4.521634 8 H 1.088707 2.154644 3.419072 3.894521 3.401198 9 H 2.151043 1.087956 2.161918 3.410969 3.874991 10 C 3.771183 2.481627 1.487552 2.537465 3.813604 11 C 4.310527 3.829391 2.551794 1.506121 2.497261 12 H 3.401238 3.875662 3.413606 2.163209 1.088367 13 H 2.159615 3.402329 3.897757 3.419763 2.156663 14 S 5.240294 4.102445 2.825600 3.144814 4.540392 15 H 4.821653 4.587215 3.444008 2.193828 2.656880 16 H 4.876935 4.382266 3.116459 2.203161 3.086041 17 H 4.227067 2.965261 2.177931 3.154579 4.370021 18 O 5.036904 4.261093 2.902882 2.435371 3.635465 19 O 6.082103 4.917287 3.812314 4.220010 5.541971 6 7 8 9 10 6 C 0.000000 7 H 4.765123 0.000000 8 H 2.159305 4.665610 0.000000 9 H 3.403451 2.376184 2.479877 0.000000 10 C 4.295442 1.108369 4.635332 2.666935 0.000000 11 C 3.790232 3.989591 5.398936 4.708652 3.018540 12 H 2.150646 5.477587 4.298635 4.963272 4.695835 13 H 1.087641 5.829984 2.484681 4.299876 5.382707 14 S 5.421736 2.443513 6.205744 4.421764 1.822993 15 H 4.031220 4.959280 5.884598 5.539820 4.058464 16 H 4.350101 4.471982 5.949014 5.221190 3.391446 17 H 4.800317 1.753146 5.020740 3.009858 1.124073 18 O 4.788203 3.554463 6.093854 4.925291 2.762075 19 O 6.350738 2.876140 6.974453 5.075560 2.777255 11 12 13 14 15 11 C 0.000000 12 H 2.679012 0.000000 13 H 4.653601 2.480659 0.000000 14 S 2.697646 5.131035 6.475592 0.000000 15 H 1.111871 2.413105 4.712706 3.593803 0.000000 16 H 1.128789 3.161041 5.169746 3.020545 1.774338 17 H 3.563923 5.231619 5.860775 2.358888 4.669029 18 O 1.434761 3.938696 5.727141 1.698195 2.012111 19 O 3.785145 6.122546 7.388072 1.431570 4.470612 16 17 18 19 16 H 0.000000 17 H 3.593298 0.000000 18 O 2.112539 3.469056 0.000000 19 O 4.283375 3.440295 2.477918 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.976165 -0.997400 -0.224405 2 6 0 1.699839 -1.507155 -0.007744 3 6 0 0.606871 -0.643351 0.197910 4 6 0 0.810503 0.745025 0.158584 5 6 0 2.104019 1.249964 -0.071445 6 6 0 3.182908 0.387310 -0.247756 7 1 0 -0.807929 -2.209137 -0.052608 8 1 0 3.814915 -1.672943 -0.383849 9 1 0 1.538295 -2.583044 -0.011682 10 6 0 -0.715878 -1.252991 0.500378 11 6 0 -0.315699 1.733041 0.313152 12 1 0 2.263359 2.326118 -0.103772 13 1 0 4.181819 0.784318 -0.413665 14 16 0 -2.185143 -0.209782 0.224194 15 1 0 -0.118713 2.699821 -0.199479 16 1 0 -0.504640 2.012796 1.390279 17 1 0 -0.805729 -1.562988 1.577118 18 8 0 -1.524136 1.263517 -0.301474 19 8 0 -3.062297 -0.604154 -0.836213 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3094167 0.6816301 0.5556570 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.3000993288 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 -0.010278 -0.001660 -0.005120 Ang= -1.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.647488393567E-01 A.U. after 18 cycles NFock= 17 Conv=0.35D-08 -V/T= 0.9981 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001063596 -0.000606171 0.000726173 2 6 0.000526204 -0.000401609 0.001202537 3 6 0.003370039 0.003349995 -0.004795353 4 6 -0.001699176 0.003675151 0.001408243 5 6 0.001762908 0.000106980 -0.001602423 6 6 -0.000346117 0.000012512 0.000273347 7 1 0.002906222 0.000618300 0.001428837 8 1 -0.000075704 -0.000403334 -0.000213879 9 1 -0.000244159 -0.000845334 -0.000745663 10 6 0.002008995 -0.004541039 0.000954306 11 6 0.006950377 -0.001996861 -0.006782234 12 1 -0.000398054 0.000577261 0.000403743 13 1 -0.000417786 0.000232747 0.000078267 14 16 -0.006036780 0.009204664 -0.030219859 15 1 0.002430032 -0.002058629 0.003721484 16 1 0.002608577 -0.006729406 0.008802267 17 1 -0.005503341 0.001816185 0.005882206 18 8 -0.016571068 0.007522346 -0.001326044 19 8 0.009792428 -0.009533756 0.020804045 ------------------------------------------------------------------- Cartesian Forces: Max 0.030219859 RMS 0.006515302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.028341664 RMS 0.005656148 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 14 DE= -1.82D-03 DEPred=-8.57D-03 R= 2.12D-01 Trust test= 2.12D-01 RLast= 3.70D-01 DXMaxT set to 1.78D-01 ITU= 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00286 0.00518 0.01210 0.01948 0.01994 Eigenvalues --- 0.02119 0.02132 0.02154 0.02254 0.02287 Eigenvalues --- 0.02425 0.04022 0.06068 0.06717 0.08301 Eigenvalues --- 0.11441 0.11679 0.12763 0.15495 0.15969 Eigenvalues --- 0.15999 0.16000 0.16004 0.18050 0.18945 Eigenvalues --- 0.21147 0.22001 0.22525 0.22827 0.24419 Eigenvalues --- 0.25062 0.25708 0.29934 0.32455 0.33638 Eigenvalues --- 0.33658 0.33680 0.33687 0.33930 0.38253 Eigenvalues --- 0.39455 0.39808 0.41399 0.42309 0.45117 Eigenvalues --- 0.47560 0.48574 0.49865 0.73081 0.89391 Eigenvalues --- 8.65935 RFO step: Lambda=-1.28950966D-02 EMin= 2.85913093D-03 Quartic linear search produced a step of -0.40250. Maximum step size ( 0.178) exceeded in Quadratic search. -- Step size scaled by 0.823 Iteration 1 RMS(Cart)= 0.07676925 RMS(Int)= 0.02377638 Iteration 2 RMS(Cart)= 0.05393203 RMS(Int)= 0.00540155 Iteration 3 RMS(Cart)= 0.00614766 RMS(Int)= 0.00016904 Iteration 4 RMS(Cart)= 0.00006801 RMS(Int)= 0.00016504 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62923 0.00127 0.00008 0.00410 0.00418 2.63342 R2 2.64610 0.00037 0.00226 0.00059 0.00285 2.64895 R3 2.05736 0.00035 -0.00015 0.00255 0.00239 2.05975 R4 2.66111 0.00220 -0.00082 0.01927 0.01846 2.67957 R5 2.05594 0.00061 -0.00016 0.00433 0.00417 2.06011 R6 2.65276 0.00135 -0.00423 0.01461 0.01037 2.66313 R7 2.81107 -0.00204 -0.00284 0.00576 0.00292 2.81398 R8 2.65979 -0.00080 0.00150 -0.00835 -0.00686 2.65293 R9 2.84616 -0.00307 -0.01175 0.02646 0.01471 2.86087 R10 2.63158 0.00051 -0.00044 0.00259 0.00215 2.63373 R11 2.05672 0.00071 0.00014 0.00199 0.00213 2.05884 R12 2.05534 0.00043 -0.00018 0.00256 0.00238 2.05773 R13 2.09451 0.00136 -0.00662 0.01644 0.00981 2.10433 R14 2.12419 -0.00706 0.01001 -0.03688 -0.02687 2.09732 R15 2.10113 -0.00102 -0.00327 0.00332 0.00005 2.10118 R16 2.13310 -0.01016 0.00906 -0.05135 -0.04229 2.09081 R17 2.71131 -0.01622 -0.01406 0.07602 0.06196 2.77327 R18 3.20912 0.00563 0.02280 -0.01062 0.01218 3.22130 R19 2.70528 0.02239 0.04009 -0.02244 0.01766 2.72293 A1 2.09480 -0.00040 0.00152 -0.00155 -0.00008 2.09472 A2 2.09693 0.00004 -0.00004 -0.00043 -0.00049 2.09645 A3 2.09142 0.00036 -0.00146 0.00206 0.00058 2.09200 A4 2.10597 0.00052 -0.00198 0.00137 -0.00063 2.10534 A5 2.09204 -0.00079 0.00176 -0.00720 -0.00541 2.08663 A6 2.08506 0.00027 0.00025 0.00587 0.00615 2.09120 A7 2.08289 -0.00116 -0.00018 -0.00799 -0.00816 2.07472 A8 2.05834 -0.00152 0.00767 0.00348 0.01127 2.06961 A9 2.14125 0.00274 -0.00840 0.00461 -0.00370 2.13755 A10 2.08599 0.00029 0.00430 0.00170 0.00581 2.09179 A11 2.13822 0.00187 -0.01313 -0.01506 -0.02826 2.10995 A12 2.05853 -0.00221 0.00842 0.01455 0.02290 2.08144 A13 2.10652 0.00089 -0.00407 0.00432 0.00017 2.10669 A14 2.08762 -0.00032 0.00177 -0.00325 -0.00146 2.08617 A15 2.08901 -0.00057 0.00229 -0.00101 0.00130 2.09031 A16 2.08989 -0.00014 0.00015 0.00226 0.00237 2.09225 A17 2.09337 0.00030 -0.00061 0.00002 -0.00056 2.09280 A18 2.09987 -0.00016 0.00039 -0.00219 -0.00177 2.09810 A19 1.90281 0.00553 0.02676 0.01254 0.03947 1.94228 A20 1.95937 -0.00824 -0.00790 -0.04039 -0.04812 1.91126 A21 1.80633 0.00179 -0.01659 0.02321 0.00699 1.81333 A22 1.97208 -0.00481 0.01100 -0.02434 -0.01303 1.95905 A23 1.96673 0.00457 -0.01272 -0.02287 -0.03555 1.93118 A24 1.95105 -0.00112 0.00418 0.02134 0.02577 1.97682 A25 1.82772 0.00357 -0.01705 0.06993 0.05290 1.88062 A26 1.80931 0.00173 0.00971 -0.02222 -0.01212 1.79719 A27 1.92719 -0.00407 0.00508 -0.01971 -0.01458 1.91261 A28 1.82162 0.00328 -0.00044 -0.01588 -0.01631 1.80531 A29 2.07048 -0.01809 0.00809 -0.08612 -0.07803 1.99245 D1 -0.00683 -0.00043 0.00023 0.00971 0.00991 0.00309 D2 3.11837 -0.00049 0.00950 0.01195 0.02128 3.13965 D3 -3.14010 -0.00011 -0.00380 -0.00095 -0.00473 3.13835 D4 -0.01491 -0.00017 0.00547 0.00129 0.00664 -0.00827 D5 -0.01508 0.00039 -0.00428 -0.00457 -0.00883 -0.02391 D6 3.13775 0.00043 0.00028 -0.01315 -0.01292 3.12483 D7 3.11822 0.00006 -0.00026 0.00605 0.00577 3.12399 D8 -0.01214 0.00011 0.00430 -0.00253 0.00168 -0.01046 D9 0.02011 -0.00021 0.00783 0.00275 0.01049 0.03060 D10 -3.08222 -0.00210 0.02485 -0.00004 0.02451 -3.05772 D11 -3.10515 -0.00015 -0.00140 0.00064 -0.00080 -3.10595 D12 0.07570 -0.00203 0.01562 -0.00215 0.01322 0.08892 D13 -0.01152 0.00089 -0.01190 -0.02019 -0.03206 -0.04358 D14 3.09726 -0.00077 -0.02205 0.02377 0.00126 3.09853 D15 3.08886 0.00277 -0.02898 -0.01731 -0.04631 3.04255 D16 -0.08554 0.00110 -0.03913 0.02666 -0.01298 -0.09852 D17 -0.59807 -0.00034 -0.01506 0.00390 -0.01102 -0.60910 D18 1.39286 0.00055 -0.02403 0.01707 -0.00712 1.38573 D19 2.58419 -0.00220 0.00214 0.00131 0.00361 2.58780 D20 -1.70807 -0.00131 -0.00683 0.01449 0.00752 -1.70055 D21 -0.01028 -0.00095 0.00797 0.02563 0.03376 0.02348 D22 3.13995 -0.00087 0.00016 0.01828 0.01871 -3.12453 D23 -3.12055 0.00057 0.01837 -0.01580 0.00193 -3.11862 D24 0.02968 0.00064 0.01056 -0.02314 -0.01312 0.01655 D25 -2.66180 0.00639 -0.02254 -0.05714 -0.07948 -2.74128 D26 1.55386 0.00193 0.00080 -0.11433 -0.11348 1.44038 D27 -0.62872 0.00467 0.00069 -0.08701 -0.08636 -0.71508 D28 0.44747 0.00480 -0.03266 -0.01405 -0.04665 0.40082 D29 -1.62005 0.00033 -0.00932 -0.07124 -0.08065 -1.70070 D30 2.48055 0.00308 -0.00943 -0.04392 -0.05353 2.42702 D31 0.02367 0.00032 0.00014 -0.01308 -0.01302 0.01065 D32 -3.12919 0.00028 -0.00444 -0.00445 -0.00891 -3.13810 D33 -3.12656 0.00024 0.00796 -0.00574 0.00205 -3.12451 D34 0.00376 0.00020 0.00338 0.00289 0.00616 0.00992 D35 1.02348 0.01228 0.04027 0.01105 0.05142 1.07490 D36 -3.13020 0.00697 0.06253 -0.02064 0.04179 -3.08841 D37 -1.18085 0.01024 0.04996 0.04017 0.09013 -1.09072 D38 -2.81239 0.02834 0.04323 0.36076 0.40399 -2.40840 Item Value Threshold Converged? Maximum Force 0.028342 0.000450 NO RMS Force 0.005656 0.000300 NO Maximum Displacement 0.656685 0.001800 NO RMS Displacement 0.122602 0.001200 NO Predicted change in Energy=-9.043403D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.367004 -2.807373 0.209963 2 6 0 -1.991937 -2.805841 -0.016215 3 6 0 -1.298272 -1.589838 -0.241594 4 6 0 -2.016498 -0.378180 -0.196068 5 6 0 -3.403988 -0.395906 0.017016 6 6 0 -4.078624 -1.599676 0.212536 7 1 0 0.657092 -2.486032 -0.055460 8 1 0 -3.892379 -3.747243 0.379285 9 1 0 -1.445687 -3.749274 -0.014761 10 6 0 0.149336 -1.648707 -0.585640 11 6 0 -1.312294 0.949988 -0.374889 12 1 0 -3.956479 0.542931 0.035291 13 1 0 -5.155495 -1.604354 0.373889 14 16 0 1.124085 -0.121447 -0.222282 15 1 0 -1.882424 1.792508 0.073922 16 1 0 -1.168761 1.174016 -1.448831 17 1 0 0.264952 -1.904078 -1.659510 18 8 0 -0.020999 1.019439 0.318971 19 8 0 1.729626 -0.592584 0.997382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393545 0.000000 3 C 2.442529 1.417968 0.000000 4 C 2.808862 2.434438 1.409267 0.000000 5 C 2.419457 2.793346 2.434418 1.403869 0.000000 6 C 1.401764 2.421038 2.817213 2.431332 1.393709 7 H 4.045623 2.668553 2.158996 3.407476 4.567959 8 H 1.089974 2.157391 3.430638 3.898787 3.406057 9 H 2.151543 1.090163 2.176316 3.423882 3.883430 10 C 3.786838 2.499651 1.489095 2.541031 3.815602 11 C 4.322228 3.833643 2.543360 1.513907 2.517977 12 H 3.406249 3.882828 3.419273 2.159977 1.089493 13 H 2.161672 3.406442 3.906046 3.417843 2.157656 14 S 5.250801 4.118013 2.832730 3.151168 4.542690 15 H 4.835431 4.600536 3.446889 2.191520 2.665999 16 H 4.841006 4.309208 3.018788 2.167346 3.099936 17 H 4.183537 2.933794 2.133754 3.110473 4.306558 18 O 5.084498 4.316216 2.958713 2.490105 3.679537 19 O 5.612572 4.447013 3.420197 3.937479 5.230086 6 7 8 9 10 6 C 0.000000 7 H 4.825397 0.000000 8 H 2.162067 4.741028 0.000000 9 H 3.406581 2.453389 2.478221 0.000000 10 C 4.302922 1.113562 4.655147 2.698589 0.000000 11 C 3.807682 3.973255 5.411987 4.714929 2.988979 12 H 2.153393 5.519773 4.304421 4.972887 4.695375 13 H 1.088902 5.894732 2.487461 4.302837 5.391094 14 S 5.426086 2.416025 6.218777 4.450609 1.847887 15 H 4.043442 4.977126 5.901017 5.559672 4.050312 16 H 4.349807 4.321015 5.914296 5.135371 3.232683 17 H 4.739607 1.750834 4.983708 3.006033 1.109855 18 O 4.830674 3.590033 6.141049 4.988160 2.822471 19 O 5.946931 2.417427 6.476177 4.590397 2.473595 11 12 13 14 15 11 C 0.000000 12 H 2.706596 0.000000 13 H 4.674990 2.482564 0.000000 14 S 2.665933 5.130289 6.479780 0.000000 15 H 1.111899 2.421702 4.726695 3.576318 0.000000 16 H 1.106409 3.220599 5.189961 2.905131 1.791822 17 H 3.504803 5.165335 5.797050 2.445712 4.613107 18 O 1.467551 3.974359 5.766312 1.704639 2.030415 19 O 3.676402 5.877653 6.986939 1.440913 4.425872 16 17 18 19 16 H 0.000000 17 H 3.402144 0.000000 18 O 2.113380 3.541625 0.000000 19 O 4.183955 3.305202 2.474581 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.932120 -1.002364 -0.214108 2 6 0 1.655538 -1.502411 0.035411 3 6 0 0.562882 -0.622738 0.242560 4 6 0 0.781759 0.766667 0.154923 5 6 0 2.075960 1.256646 -0.081320 6 6 0 3.146614 0.382177 -0.258601 7 1 0 -0.923622 -2.183032 0.111991 8 1 0 3.766678 -1.686115 -0.369158 9 1 0 1.496926 -2.580525 0.066541 10 6 0 -0.757962 -1.202244 0.612622 11 6 0 -0.362485 1.745261 0.312951 12 1 0 2.241937 2.332222 -0.132164 13 1 0 4.147750 0.771015 -0.438154 14 16 0 -2.230852 -0.154544 0.228426 15 1 0 -0.147406 2.725318 -0.166162 16 1 0 -0.571438 1.931675 1.383338 17 1 0 -0.763685 -1.450771 1.694278 18 8 0 -1.592565 1.312369 -0.360259 19 8 0 -2.627443 -0.851501 -0.968736 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1858694 0.7131831 0.5770495 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.6438095837 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999808 0.016642 0.008609 -0.005760 Ang= 2.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.633821460304E-01 A.U. after 17 cycles NFock= 16 Conv=0.49D-08 -V/T= 0.9982 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000908234 0.001252124 -0.000616405 2 6 0.003419337 0.006122470 -0.000530414 3 6 -0.003653884 -0.002975968 0.000272099 4 6 0.010112242 0.001710495 0.000545297 5 6 0.001102488 0.000993778 0.000949847 6 6 0.000155758 -0.000620513 -0.000140659 7 1 -0.000892659 0.001718318 0.001890315 8 1 0.000405786 0.000386519 0.000079717 9 1 0.000047684 0.001309474 -0.000344831 10 6 -0.009063884 0.003121382 -0.013953898 11 6 0.011130787 -0.003781691 0.008733367 12 1 -0.000323525 -0.000016002 0.000315076 13 1 0.000373764 0.000186655 0.000041182 14 16 -0.015733203 -0.008147903 -0.005254631 15 1 0.003480301 -0.001897700 0.001985981 16 1 0.002727959 0.000060775 0.001117927 17 1 -0.000318385 0.001706613 0.000950152 18 8 -0.029158484 -0.001951172 -0.020107816 19 8 0.025279685 0.000822346 0.024067694 ------------------------------------------------------------------- Cartesian Forces: Max 0.029158484 RMS 0.007886927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.055669526 RMS 0.010672671 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 13 15 14 DE= 1.37D-03 DEPred=-9.04D-03 R=-1.51D-01 Trust test=-1.51D-01 RLast= 4.96D-01 DXMaxT set to 8.92D-02 ITU= -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.52145. Iteration 1 RMS(Cart)= 0.05955927 RMS(Int)= 0.00577137 Iteration 2 RMS(Cart)= 0.00726796 RMS(Int)= 0.00006717 Iteration 3 RMS(Cart)= 0.00010231 RMS(Int)= 0.00003302 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63342 -0.00060 -0.00218 0.00000 -0.00219 2.63123 R2 2.64895 0.00025 -0.00149 0.00000 -0.00149 2.64746 R3 2.05975 -0.00052 -0.00125 0.00000 -0.00125 2.05850 R4 2.67957 -0.00980 -0.00962 0.00000 -0.00963 2.66994 R5 2.06011 -0.00111 -0.00218 0.00000 -0.00218 2.05794 R6 2.66313 -0.01533 -0.00541 0.00000 -0.00541 2.65772 R7 2.81398 -0.00768 -0.00152 0.00000 -0.00152 2.81246 R8 2.65293 -0.00194 0.00358 0.00000 0.00358 2.65651 R9 2.86087 -0.01537 -0.00767 0.00000 -0.00767 2.85320 R10 2.63373 -0.00048 -0.00112 0.00000 -0.00112 2.63261 R11 2.05884 0.00016 -0.00111 0.00000 -0.00111 2.05773 R12 2.05773 -0.00036 -0.00124 0.00000 -0.00124 2.05648 R13 2.10433 -0.00080 -0.00512 0.00000 -0.00512 2.09921 R14 2.09732 -0.00135 0.01401 0.00000 0.01401 2.11133 R15 2.10118 -0.00242 -0.00003 0.00000 -0.00003 2.10116 R16 2.09081 -0.00072 0.02205 0.00000 0.02205 2.11286 R17 2.77327 -0.01831 -0.03231 0.00000 -0.03231 2.74096 R18 3.22130 0.00534 -0.00635 0.00000 -0.00635 3.21495 R19 2.72293 0.03073 -0.00921 0.00000 -0.00921 2.71372 A1 2.09472 -0.00012 0.00004 0.00000 0.00006 2.09478 A2 2.09645 -0.00009 0.00025 0.00000 0.00026 2.09671 A3 2.09200 0.00021 -0.00030 0.00000 -0.00030 2.09170 A4 2.10534 -0.00211 0.00033 0.00000 0.00034 2.10568 A5 2.08663 0.00184 0.00282 0.00000 0.00283 2.08946 A6 2.09120 0.00028 -0.00321 0.00000 -0.00320 2.08800 A7 2.07472 0.00394 0.00426 0.00000 0.00427 2.07900 A8 2.06961 0.00805 -0.00588 0.00000 -0.00588 2.06374 A9 2.13755 -0.01222 0.00193 0.00000 0.00193 2.13949 A10 2.09179 0.00342 -0.00303 0.00000 -0.00297 2.08882 A11 2.10995 -0.01091 0.01474 0.00000 0.01477 2.12472 A12 2.08144 0.00749 -0.01194 0.00000 -0.01191 2.06952 A13 2.10669 -0.00380 -0.00009 0.00000 -0.00007 2.10662 A14 2.08617 0.00224 0.00076 0.00000 0.00076 2.08693 A15 2.09031 0.00155 -0.00068 0.00000 -0.00068 2.08963 A16 2.09225 -0.00144 -0.00123 0.00000 -0.00122 2.09103 A17 2.09280 0.00090 0.00029 0.00000 0.00029 2.09309 A18 2.09810 0.00053 0.00092 0.00000 0.00092 2.09902 A19 1.94228 -0.00150 -0.02058 0.00000 -0.02065 1.92163 A20 1.91126 0.00066 0.02509 0.00000 0.02503 1.93628 A21 1.81333 0.00204 -0.00365 0.00000 -0.00378 1.80954 A22 1.95905 0.00664 0.00679 0.00000 0.00678 1.96583 A23 1.93118 -0.00849 0.01854 0.00000 0.01852 1.94971 A24 1.97682 0.01067 -0.01344 0.00000 -0.01346 1.96336 A25 1.88062 0.00212 -0.02758 0.00000 -0.02759 1.85303 A26 1.79719 -0.01597 0.00632 0.00000 0.00629 1.80349 A27 1.91261 0.00463 0.00760 0.00000 0.00758 1.92019 A28 1.80531 0.00462 0.00851 0.00000 0.00851 1.81382 A29 1.99245 0.05567 0.04069 0.00000 0.04069 2.03314 D1 0.00309 0.00119 -0.00517 0.00000 -0.00516 -0.00208 D2 3.13965 0.00289 -0.01110 0.00000 -0.01107 3.12858 D3 3.13835 -0.00029 0.00247 0.00000 0.00246 3.14082 D4 -0.00827 0.00141 -0.00346 0.00000 -0.00344 -0.01171 D5 -0.02391 -0.00111 0.00461 0.00000 0.00461 -0.01930 D6 3.12483 -0.00102 0.00674 0.00000 0.00675 3.13157 D7 3.12399 0.00036 -0.00301 0.00000 -0.00300 3.12099 D8 -0.01046 0.00045 -0.00088 0.00000 -0.00086 -0.01132 D9 0.03060 0.00116 -0.00547 0.00000 -0.00544 0.02516 D10 -3.05772 0.00618 -0.01278 0.00000 -0.01275 -3.07047 D11 -3.10595 -0.00055 0.00042 0.00000 0.00044 -3.10551 D12 0.08892 0.00447 -0.00689 0.00000 -0.00687 0.08205 D13 -0.04358 -0.00354 0.01672 0.00000 0.01672 -0.02686 D14 3.09853 -0.00058 -0.00066 0.00000 -0.00056 3.09797 D15 3.04255 -0.00810 0.02415 0.00000 0.02412 3.06667 D16 -0.09852 -0.00513 0.00677 0.00000 0.00684 -0.09169 D17 -0.60910 -0.00376 0.00575 0.00000 0.00570 -0.60340 D18 1.38573 -0.00175 0.00371 0.00000 0.00378 1.38951 D19 2.58780 0.00091 -0.00188 0.00000 -0.00195 2.58586 D20 -1.70055 0.00292 -0.00392 0.00000 -0.00387 -1.70442 D21 0.02348 0.00346 -0.01760 0.00000 -0.01764 0.00584 D22 -3.12453 0.00174 -0.00975 0.00000 -0.00981 -3.13434 D23 -3.11862 0.00054 -0.00101 0.00000 -0.00090 -3.11952 D24 0.01655 -0.00118 0.00684 0.00000 0.00693 0.02349 D25 -2.74128 -0.00867 0.04145 0.00000 0.04143 -2.69985 D26 1.44038 -0.00997 0.05917 0.00000 0.05917 1.49955 D27 -0.71508 -0.01743 0.04503 0.00000 0.04502 -0.67006 D28 0.40082 -0.00572 0.02433 0.00000 0.02433 0.42515 D29 -1.70070 -0.00703 0.04205 0.00000 0.04207 -1.65863 D30 2.42702 -0.01448 0.02791 0.00000 0.02792 2.45495 D31 0.01065 -0.00116 0.00679 0.00000 0.00680 0.01745 D32 -3.13810 -0.00125 0.00465 0.00000 0.00465 -3.13345 D33 -3.12451 0.00056 -0.00107 0.00000 -0.00105 -3.12555 D34 0.00992 0.00047 -0.00321 0.00000 -0.00320 0.00672 D35 1.07490 -0.01791 -0.02681 0.00000 -0.02682 1.04809 D36 -3.08841 -0.01447 -0.02179 0.00000 -0.02179 -3.11020 D37 -1.09072 -0.01804 -0.04700 0.00000 -0.04700 -1.13772 D38 -2.40840 -0.04368 -0.21066 0.00000 -0.21066 -2.61906 Item Value Threshold Converged? Maximum Force 0.055670 0.000450 NO RMS Force 0.010673 0.000300 NO Maximum Displacement 0.359130 0.001800 NO RMS Displacement 0.064058 0.001200 NO Predicted change in Energy=-4.097356D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.386440 -2.808633 0.187327 2 6 0 -2.010650 -2.812680 -0.026988 3 6 0 -1.311049 -1.603416 -0.237821 4 6 0 -2.017745 -0.388095 -0.198362 5 6 0 -3.406950 -0.397352 0.016572 6 6 0 -4.090634 -1.597546 0.197923 7 1 0 0.608592 -2.524171 -0.008488 8 1 0 -3.917559 -3.745978 0.348268 9 1 0 -1.466309 -3.755875 -0.022105 10 6 0 0.141674 -1.675945 -0.553006 11 6 0 -1.320873 0.941490 -0.360252 12 1 0 -3.953397 0.544223 0.040016 13 1 0 -5.167298 -1.596946 0.356255 14 16 0 1.121978 -0.160638 -0.228703 15 1 0 -1.875825 1.776744 0.120025 16 1 0 -1.208162 1.220974 -1.436954 17 1 0 0.304693 -1.930642 -1.628573 18 8 0 -0.029467 0.975044 0.299263 19 8 0 1.919670 -0.412209 0.938608 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392389 0.000000 3 C 2.437324 1.412873 0.000000 4 C 2.807327 2.430644 1.406407 0.000000 5 C 2.417407 2.790226 2.431482 1.405764 0.000000 6 C 1.400976 2.419394 2.813538 2.432422 1.393118 7 H 4.009930 2.635148 2.141356 3.390651 4.544069 8 H 1.089313 2.155960 3.424611 3.896597 3.403534 9 H 2.151286 1.089012 2.168806 3.417175 3.879080 10 C 3.778712 2.490253 1.488290 2.539178 3.814703 11 C 4.316229 3.831533 2.547868 1.509847 2.507232 12 H 3.403643 3.879117 3.416365 2.161664 1.088906 13 H 2.160596 3.404308 3.901746 3.418860 2.157137 14 S 5.245073 4.109425 2.828659 3.148098 4.541738 15 H 4.828268 4.593756 3.445650 2.192724 2.661154 16 H 4.860135 4.347683 3.070127 2.186010 3.092957 17 H 4.206284 2.950233 2.156824 3.133476 4.339790 18 O 5.059447 4.287000 2.929055 2.461509 3.656607 19 O 5.870441 4.705534 3.638750 4.098355 5.405853 6 7 8 9 10 6 C 0.000000 7 H 4.794159 0.000000 8 H 2.160629 4.701715 0.000000 9 H 3.404978 2.412985 2.479092 0.000000 10 C 4.299125 1.110854 4.644858 2.682084 0.000000 11 C 3.798663 3.982132 5.405287 4.711765 3.004524 12 H 2.151962 5.498103 4.301410 4.967928 4.695789 13 H 1.088245 5.861202 2.486011 4.301331 5.386853 14 S 5.423840 2.428651 6.211641 4.434822 1.833664 15 H 4.036988 4.968572 5.892472 5.549574 4.055161 16 H 4.350347 4.400819 5.932829 5.180488 3.315955 17 H 4.771366 1.751943 5.003074 3.008099 1.117269 18 O 4.808488 3.570200 6.116183 4.954733 2.789873 19 O 6.170687 2.660131 6.748018 4.854681 2.642576 11 12 13 14 15 11 C 0.000000 12 H 2.692252 0.000000 13 H 4.663908 2.481566 0.000000 14 S 2.683191 5.131128 6.477666 0.000000 15 H 1.111885 2.416985 4.719257 3.586347 0.000000 16 H 1.118079 3.189945 5.179868 2.966188 1.782930 17 H 3.535568 5.200046 5.830402 2.400105 4.642947 18 O 1.450453 3.956013 5.745928 1.701279 2.020862 19 O 3.744416 6.017902 7.208873 1.436041 4.457282 16 17 18 19 16 H 0.000000 17 H 3.501161 0.000000 18 O 2.112877 3.503030 0.000000 19 O 4.253693 3.391785 2.476362 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953743 -1.005000 -0.222885 2 6 0 1.676815 -1.507411 0.013305 3 6 0 0.586178 -0.633643 0.221277 4 6 0 0.799752 0.754946 0.156582 5 6 0 2.094019 1.249860 -0.080286 6 6 0 3.166838 0.379213 -0.258633 7 1 0 -0.866907 -2.195226 0.033117 8 1 0 3.788766 -1.686325 -0.381431 9 1 0 1.514520 -2.584162 0.027949 10 6 0 -0.736285 -1.226215 0.560329 11 6 0 -0.332806 1.740902 0.314191 12 1 0 2.258566 2.325403 -0.123266 13 1 0 4.167172 0.770154 -0.434056 14 16 0 -2.205655 -0.178877 0.234203 15 1 0 -0.126349 2.713026 -0.184444 16 1 0 -0.528394 1.977724 1.389254 17 1 0 -0.783627 -1.505019 1.641216 18 8 0 -1.554167 1.289844 -0.325056 19 8 0 -2.868682 -0.723527 -0.917303 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2433810 0.6954814 0.5655894 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 339.8229557865 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.008306 0.003622 -0.001895 Ang= 1.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.008448 -0.005068 0.003915 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.680803306064E-01 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116956 0.000297877 0.000104115 2 6 0.002027390 0.002805331 0.000390946 3 6 -0.000209423 0.000228914 -0.002419600 4 6 0.004134613 0.002706835 0.000999601 5 6 0.001485279 0.000528543 -0.000391200 6 6 -0.000077611 -0.000302666 0.000073949 7 1 0.001087849 0.001179436 0.001519704 8 1 0.000151846 -0.000036182 -0.000067386 9 1 -0.000105656 0.000180500 -0.000555924 10 6 -0.002143552 -0.000255130 -0.004353333 11 6 0.009570996 -0.003118429 0.000421401 12 1 -0.000364585 0.000304463 0.000359437 13 1 -0.000054138 0.000208857 0.000064644 14 16 -0.009941760 0.001599707 -0.017503110 15 1 0.002946409 -0.001969696 0.002885155 16 1 0.002540850 -0.003356338 0.005329080 17 1 -0.002878527 0.001858896 0.003730263 18 8 -0.023369325 0.002659312 -0.010322200 19 8 0.015316300 -0.005520231 0.019734457 ------------------------------------------------------------------- Cartesian Forces: Max 0.023369325 RMS 0.005911366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.025516439 RMS 0.004323017 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 12 11 13 15 14 16 ITU= 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00444 0.00649 0.01260 0.01983 0.01986 Eigenvalues --- 0.02123 0.02154 0.02170 0.02261 0.02325 Eigenvalues --- 0.03432 0.03898 0.05446 0.07856 0.08782 Eigenvalues --- 0.11461 0.12663 0.14577 0.15516 0.15963 Eigenvalues --- 0.16000 0.16002 0.16023 0.17301 0.20031 Eigenvalues --- 0.21987 0.22131 0.22600 0.23245 0.24473 Eigenvalues --- 0.25763 0.27143 0.30953 0.33424 0.33639 Eigenvalues --- 0.33671 0.33680 0.33690 0.34539 0.38471 Eigenvalues --- 0.39593 0.40281 0.41419 0.42491 0.44651 Eigenvalues --- 0.48473 0.49544 0.52007 0.77324 1.10137 Eigenvalues --- 10.37920 RFO step: Lambda=-5.77182764D-03 EMin= 4.44463401D-03 Quartic linear search produced a step of -0.00200. Maximum step size ( 0.089) exceeded in Quadratic search. -- Step size scaled by 0.457 Iteration 1 RMS(Cart)= 0.01632883 RMS(Int)= 0.00016604 Iteration 2 RMS(Cart)= 0.00022823 RMS(Int)= 0.00006172 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00006172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63123 0.00058 0.00000 0.00214 0.00212 2.63336 R2 2.64746 0.00055 0.00000 0.00032 0.00030 2.64776 R3 2.05850 -0.00005 0.00000 0.00071 0.00071 2.05922 R4 2.66994 -0.00370 -0.00002 0.00112 0.00110 2.67104 R5 2.05794 -0.00021 0.00000 0.00114 0.00114 2.05907 R6 2.65772 -0.00700 -0.00001 0.00074 0.00075 2.65847 R7 2.81246 -0.00417 0.00000 -0.00625 -0.00625 2.80621 R8 2.65651 -0.00157 0.00001 -0.00394 -0.00392 2.65259 R9 2.85320 -0.00996 -0.00001 -0.00482 -0.00483 2.84837 R10 2.63261 0.00009 0.00000 0.00099 0.00099 2.63360 R11 2.05773 0.00045 0.00000 0.00095 0.00095 2.05868 R12 2.05648 0.00006 0.00000 0.00087 0.00087 2.05735 R13 2.09921 0.00030 -0.00001 0.00739 0.00738 2.10660 R14 2.11133 -0.00443 0.00003 -0.02115 -0.02112 2.09021 R15 2.10116 -0.00170 0.00000 0.00097 0.00097 2.10213 R16 2.11286 -0.00571 0.00004 -0.02664 -0.02660 2.08626 R17 2.74096 -0.01973 -0.00006 -0.03960 -0.03966 2.70130 R18 3.21495 0.00556 -0.00001 0.00328 0.00327 3.21822 R19 2.71372 0.02552 -0.00002 0.04377 0.04376 2.75748 A1 2.09478 -0.00013 0.00000 -0.00026 -0.00028 2.09450 A2 2.09671 -0.00010 0.00000 -0.00096 -0.00096 2.09574 A3 2.09170 0.00022 0.00000 0.00123 0.00123 2.09294 A4 2.10568 -0.00091 0.00000 0.00009 0.00009 2.10577 A5 2.08946 0.00056 0.00001 -0.00270 -0.00270 2.08675 A6 2.08800 0.00036 -0.00001 0.00264 0.00263 2.09063 A7 2.07900 0.00112 0.00001 -0.00207 -0.00203 2.07696 A8 2.06374 0.00398 -0.00001 0.00181 0.00179 2.06553 A9 2.13949 -0.00512 0.00000 0.00012 0.00011 2.13959 A10 2.08882 0.00250 -0.00001 0.00263 0.00253 2.09135 A11 2.12472 -0.00669 0.00003 -0.00955 -0.00966 2.11507 A12 2.06952 0.00419 -0.00002 0.00734 0.00718 2.07670 A13 2.10662 -0.00181 0.00000 -0.00025 -0.00024 2.10639 A14 2.08693 0.00113 0.00000 0.00051 0.00050 2.08743 A15 2.08963 0.00068 0.00000 -0.00025 -0.00027 2.08936 A16 2.09103 -0.00078 0.00000 -0.00020 -0.00021 2.09082 A17 2.09309 0.00060 0.00000 0.00122 0.00122 2.09431 A18 2.09902 0.00018 0.00000 -0.00098 -0.00098 2.09804 A19 1.92163 0.00222 -0.00004 0.00347 0.00344 1.92507 A20 1.93628 -0.00385 0.00005 -0.01168 -0.01162 1.92466 A21 1.80954 0.00192 -0.00001 0.02329 0.02330 1.83284 A22 1.96583 0.00164 0.00001 -0.00988 -0.01012 1.95571 A23 1.94971 0.00037 0.00003 0.00131 0.00134 1.95104 A24 1.96336 -0.00188 -0.00002 -0.00338 -0.00355 1.95981 A25 1.85303 0.00242 -0.00005 0.03398 0.03397 1.88700 A26 1.80349 -0.00311 0.00001 -0.02830 -0.02851 1.77498 A27 1.92019 0.00059 0.00001 0.00657 0.00661 1.92681 A28 1.81382 0.00500 0.00002 -0.00210 -0.00209 1.81173 A29 2.03314 0.00733 0.00007 -0.00840 -0.00832 2.02482 D1 -0.00208 0.00012 -0.00001 0.00656 0.00656 0.00448 D2 3.12858 0.00062 -0.00002 0.00962 0.00958 3.13816 D3 3.14082 -0.00013 0.00000 0.00007 0.00009 3.14090 D4 -0.01171 0.00037 -0.00001 0.00313 0.00311 -0.00860 D5 -0.01930 -0.00013 0.00001 -0.00172 -0.00170 -0.02101 D6 3.13157 -0.00005 0.00001 -0.00679 -0.00679 3.12478 D7 3.12099 0.00012 -0.00001 0.00475 0.00476 3.12575 D8 -0.01132 0.00020 0.00000 -0.00031 -0.00033 -0.01164 D9 0.02516 0.00022 -0.00001 -0.00126 -0.00129 0.02386 D10 -3.07047 0.00078 -0.00002 0.00200 0.00194 -3.06853 D11 -3.10551 -0.00027 0.00000 -0.00428 -0.00429 -3.10980 D12 0.08205 0.00029 -0.00001 -0.00102 -0.00106 0.08099 D13 -0.02686 -0.00056 0.00003 -0.00886 -0.00884 -0.03570 D14 3.09797 -0.00050 0.00000 0.02053 0.02042 3.11838 D15 3.06667 -0.00089 0.00004 -0.01223 -0.01216 3.05451 D16 -0.09169 -0.00083 0.00001 0.01717 0.01709 -0.07460 D17 -0.60340 -0.00148 0.00001 -0.00388 -0.00385 -0.60725 D18 1.38951 -0.00005 0.00001 0.01974 0.01974 1.40925 D19 2.58586 -0.00108 0.00000 -0.00044 -0.00045 2.58541 D20 -1.70442 0.00034 -0.00001 0.02317 0.02315 -1.68127 D21 0.00584 0.00050 -0.00003 0.01383 0.01383 0.01967 D22 -3.13434 -0.00001 -0.00002 0.00874 0.00878 -3.12556 D23 -3.11952 0.00055 0.00000 -0.01447 -0.01462 -3.13413 D24 0.02349 0.00004 0.00001 -0.01956 -0.01967 0.00382 D25 -2.69985 0.00135 0.00008 0.02014 0.02017 -2.67968 D26 1.49955 -0.00315 0.00011 -0.01762 -0.01750 1.48205 D27 -0.67006 -0.00277 0.00008 -0.02475 -0.02458 -0.69464 D28 0.42515 0.00139 0.00004 0.04918 0.04914 0.47429 D29 -1.65863 -0.00310 0.00008 0.01142 0.01147 -1.64716 D30 2.45495 -0.00273 0.00005 0.00429 0.00439 2.45933 D31 0.01745 -0.00018 0.00001 -0.00849 -0.00850 0.00895 D32 -3.13345 -0.00025 0.00001 -0.00340 -0.00339 -3.13685 D33 -3.12555 0.00034 0.00000 -0.00339 -0.00344 -3.12899 D34 0.00672 0.00026 -0.00001 0.00170 0.00167 0.00839 D35 1.04809 -0.00132 -0.00005 0.03794 0.03775 1.08584 D36 -3.11020 -0.00232 -0.00004 0.00627 0.00642 -3.10378 D37 -1.13772 -0.00087 -0.00009 0.03370 0.03357 -1.10415 D38 -2.61906 -0.00048 -0.00039 -0.02873 -0.02912 -2.64818 Item Value Threshold Converged? Maximum Force 0.025516 0.000450 NO RMS Force 0.004323 0.000300 NO Maximum Displacement 0.061047 0.001800 NO RMS Displacement 0.016392 0.001200 NO Predicted change in Energy=-2.088793D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.388888 -2.808397 0.186942 2 6 0 -2.011486 -2.812744 -0.024295 3 6 0 -1.309805 -1.602708 -0.227550 4 6 0 -2.018192 -0.388026 -0.184778 5 6 0 -3.407662 -0.396790 0.014330 6 6 0 -4.092871 -1.596978 0.193978 7 1 0 0.612642 -2.523681 0.001398 8 1 0 -3.920574 -3.746849 0.341998 9 1 0 -1.470728 -3.758703 -0.025113 10 6 0 0.139922 -1.672537 -0.541543 11 6 0 -1.314489 0.932629 -0.365317 12 1 0 -3.954722 0.545137 0.031819 13 1 0 -5.171273 -1.595020 0.343393 14 16 0 1.110801 -0.155518 -0.251893 15 1 0 -1.853682 1.765425 0.137824 16 1 0 -1.199272 1.193080 -1.431952 17 1 0 0.289380 -1.898337 -1.613978 18 8 0 -0.047405 0.966590 0.295525 19 8 0 1.942552 -0.398223 0.922219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393512 0.000000 3 C 2.438868 1.413455 0.000000 4 C 2.806275 2.430032 1.406802 0.000000 5 C 2.417849 2.790633 2.431819 1.403691 0.000000 6 C 1.401134 2.420308 2.814813 2.430908 1.393641 7 H 4.015935 2.640126 2.143925 3.393666 4.548260 8 H 1.089690 2.156697 3.426053 3.895927 3.404900 9 H 2.151136 1.089614 2.171449 3.418577 3.880171 10 C 3.778012 2.489212 1.484984 2.536672 3.810758 11 C 4.313166 3.824908 2.539082 1.507290 2.508557 12 H 3.404471 3.880036 3.417030 2.160522 1.089407 13 H 2.161864 3.406214 3.903455 3.417267 2.157397 14 S 5.241903 4.106255 2.820334 3.138337 4.532724 15 H 4.824844 4.583756 3.431271 2.183687 2.665573 16 H 4.840150 4.322940 3.046183 2.173930 3.081624 17 H 4.195376 2.942315 2.137048 3.106210 4.309774 18 O 5.042601 4.271214 2.910078 2.439196 3.637197 19 O 5.896934 4.728660 3.653845 4.112547 5.426698 6 7 8 9 10 6 C 0.000000 7 H 4.799762 0.000000 8 H 2.161838 4.707675 0.000000 9 H 3.405391 2.422067 2.477228 0.000000 10 C 4.296887 1.114762 4.644464 2.685699 0.000000 11 C 3.798832 3.974216 5.402730 4.706245 2.988856 12 H 2.152682 5.502670 4.303316 4.969558 4.691794 13 H 1.088705 5.867967 2.488899 4.302482 5.384971 14 S 5.418007 2.433211 6.210081 4.438317 1.824239 15 H 4.040157 4.949525 5.890577 5.539783 4.031821 16 H 4.336011 4.376281 5.912300 5.154904 3.286035 17 H 4.750121 1.762099 4.996654 3.013873 1.106092 18 O 4.790406 3.564290 6.100829 4.945407 2.775026 19 O 6.196263 2.670982 6.776888 4.882698 2.648764 11 12 13 14 15 11 C 0.000000 12 H 2.697905 0.000000 13 H 4.665411 2.481400 0.000000 14 S 2.660632 5.121614 6.472324 0.000000 15 H 1.112398 2.432017 4.726654 3.553880 0.000000 16 H 1.104002 3.186685 5.167412 2.923643 1.794444 17 H 3.485100 5.166393 5.808789 2.359539 4.591806 18 O 1.429464 3.938818 5.728713 1.703008 1.981324 19 O 3.746630 6.038260 7.236979 1.459197 4.439374 16 17 18 19 16 H 0.000000 17 H 3.435997 0.000000 18 O 2.088605 3.459398 0.000000 19 O 4.236204 3.378700 2.493068 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955846 -1.004471 -0.218319 2 6 0 1.677096 -1.508201 0.011749 3 6 0 0.583286 -0.634941 0.208858 4 6 0 0.798243 0.753669 0.140667 5 6 0 2.093115 1.249812 -0.077269 6 6 0 3.168182 0.380102 -0.250678 7 1 0 -0.871197 -2.198437 0.018149 8 1 0 3.792538 -1.686260 -0.368438 9 1 0 1.519592 -2.586177 0.032219 10 6 0 -0.738025 -1.224288 0.543500 11 6 0 -0.338068 1.728756 0.313658 12 1 0 2.257825 2.326054 -0.114441 13 1 0 4.170002 0.773412 -0.414820 14 16 0 -2.198541 -0.172092 0.247487 15 1 0 -0.144657 2.692268 -0.207558 16 1 0 -0.532014 1.947257 1.378299 17 1 0 -0.786041 -1.470752 1.620714 18 8 0 -1.535095 1.286108 -0.330204 19 8 0 -2.893335 -0.721924 -0.911910 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2589694 0.6952971 0.5658943 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.0796054499 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000144 -0.000323 0.000413 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.693558257233E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252019 0.000721806 -0.000405863 2 6 0.001762154 0.003027147 0.000677783 3 6 -0.004227724 -0.001542398 0.000001152 4 6 0.003184784 -0.000767226 -0.002160816 5 6 0.000306885 0.000664785 0.000842975 6 6 -0.000000883 -0.000725439 -0.000038734 7 1 0.000440784 0.002619680 0.000385912 8 1 0.000236112 0.000243254 0.000024874 9 1 -0.000028451 0.000648997 -0.000425329 10 6 -0.001182082 -0.000571105 -0.001570954 11 6 0.000298834 -0.002188196 0.004598998 12 1 -0.000283714 0.000125102 0.000290336 13 1 0.000219362 0.000103186 0.000137274 14 16 0.004093941 -0.000146686 0.002204922 15 1 -0.000102126 0.000049834 0.000493657 16 1 0.001408680 -0.000487739 -0.001193567 17 1 -0.001598661 -0.002465023 -0.002222386 18 8 -0.008130545 0.001928169 -0.003935504 19 8 0.003350631 -0.001238149 0.002295271 ------------------------------------------------------------------- Cartesian Forces: Max 0.008130545 RMS 0.002016446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020464773 RMS 0.003126594 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 12 11 13 15 14 16 17 DE= -1.28D-03 DEPred=-2.09D-03 R= 6.11D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 1.5000D-01 4.0554D-01 Trust test= 6.11D-01 RLast= 1.35D-01 DXMaxT set to 1.50D-01 ITU= 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00450 0.00716 0.01418 0.01984 0.01998 Eigenvalues --- 0.02122 0.02152 0.02181 0.02263 0.02343 Eigenvalues --- 0.03496 0.04682 0.05256 0.08072 0.09076 Eigenvalues --- 0.11586 0.12675 0.14424 0.15505 0.15999 Eigenvalues --- 0.16000 0.16010 0.16026 0.19179 0.20948 Eigenvalues --- 0.21991 0.22124 0.22702 0.24270 0.24582 Eigenvalues --- 0.25879 0.29631 0.31245 0.33512 0.33651 Eigenvalues --- 0.33676 0.33686 0.33724 0.38801 0.39617 Eigenvalues --- 0.40723 0.41276 0.42637 0.44271 0.45823 Eigenvalues --- 0.48487 0.49658 0.53444 0.78034 1.22393 Eigenvalues --- 10.29416 RFO step: Lambda=-1.61440795D-03 EMin= 4.49624468D-03 Quartic linear search produced a step of -0.03510. Iteration 1 RMS(Cart)= 0.06764822 RMS(Int)= 0.00270084 Iteration 2 RMS(Cart)= 0.00315041 RMS(Int)= 0.00006440 Iteration 3 RMS(Cart)= 0.00000582 RMS(Int)= 0.00006435 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63336 -0.00082 -0.00007 -0.00119 -0.00127 2.63209 R2 2.64776 -0.00105 -0.00001 -0.00233 -0.00236 2.64540 R3 2.05922 -0.00032 -0.00002 -0.00092 -0.00094 2.05827 R4 2.67104 -0.00434 -0.00004 -0.00732 -0.00734 2.66370 R5 2.05907 -0.00058 -0.00004 -0.00163 -0.00167 2.05741 R6 2.65847 -0.00332 -0.00003 -0.00570 -0.00570 2.65277 R7 2.80621 -0.00154 0.00022 0.00504 0.00526 2.81147 R8 2.65259 0.00020 0.00014 -0.00101 -0.00087 2.65172 R9 2.84837 -0.00193 0.00017 -0.00978 -0.00961 2.83875 R10 2.63360 -0.00034 -0.00003 -0.00004 -0.00009 2.63351 R11 2.05868 0.00026 -0.00003 0.00047 0.00044 2.05912 R12 2.05735 -0.00020 -0.00003 -0.00065 -0.00068 2.05668 R13 2.10660 -0.00163 -0.00026 -0.00013 -0.00039 2.10620 R14 2.09021 0.00244 0.00074 0.00170 0.00244 2.09265 R15 2.10213 0.00031 -0.00003 0.00170 0.00167 2.10380 R16 2.08626 0.00119 0.00093 -0.00098 -0.00005 2.08622 R17 2.70130 -0.00033 0.00139 -0.00899 -0.00760 2.69369 R18 3.21822 0.00453 -0.00011 0.00852 0.00840 3.22662 R19 2.75748 0.00396 -0.00154 0.00854 0.00701 2.76449 A1 2.09450 -0.00016 0.00001 -0.00006 -0.00012 2.09438 A2 2.09574 0.00000 0.00003 -0.00057 -0.00055 2.09519 A3 2.09294 0.00016 -0.00004 0.00069 0.00063 2.09357 A4 2.10577 0.00026 0.00000 0.00106 0.00106 2.10683 A5 2.08675 0.00026 0.00009 0.00114 0.00123 2.08798 A6 2.09063 -0.00051 -0.00009 -0.00223 -0.00233 2.08831 A7 2.07696 0.00127 0.00007 0.00116 0.00112 2.07808 A8 2.06553 -0.00085 -0.00006 0.00136 0.00114 2.06667 A9 2.13959 -0.00049 0.00000 -0.00116 -0.00132 2.13827 A10 2.09135 -0.00050 -0.00009 0.00063 0.00030 2.09166 A11 2.11507 0.00343 0.00034 0.00368 0.00376 2.11883 A12 2.07670 -0.00292 -0.00025 -0.00387 -0.00438 2.07232 A13 2.10639 -0.00025 0.00001 -0.00034 -0.00036 2.10603 A14 2.08743 0.00036 -0.00002 0.00141 0.00140 2.08883 A15 2.08936 -0.00011 0.00001 -0.00105 -0.00104 2.08833 A16 2.09082 -0.00066 0.00001 -0.00152 -0.00156 2.08926 A17 2.09431 0.00042 -0.00004 0.00143 0.00141 2.09572 A18 2.09804 0.00023 0.00003 0.00008 0.00014 2.09818 A19 1.92507 0.00202 -0.00012 0.00237 0.00221 1.92727 A20 1.92466 -0.00381 0.00041 0.00931 0.00968 1.93434 A21 1.83284 0.00052 -0.00082 0.01079 0.00989 1.84274 A22 1.95571 -0.00165 0.00036 0.00087 0.00118 1.95689 A23 1.95104 -0.00152 -0.00005 0.00765 0.00757 1.95861 A24 1.95981 0.00693 0.00012 0.00493 0.00507 1.96488 A25 1.88700 0.00115 -0.00119 0.02042 0.01906 1.90607 A26 1.77498 -0.00578 0.00100 -0.02251 -0.02152 1.75346 A27 1.92681 0.00041 -0.00023 -0.01347 -0.01372 1.91309 A28 1.81173 0.00401 0.00007 0.01668 0.01675 1.82848 A29 2.02482 0.02046 0.00029 0.03237 0.03266 2.05748 D1 0.00448 0.00014 -0.00023 -0.01063 -0.01087 -0.00639 D2 3.13816 0.00122 -0.00034 -0.01518 -0.01555 3.12262 D3 3.14090 -0.00033 0.00000 0.00512 0.00510 -3.13718 D4 -0.00860 0.00076 -0.00011 0.00057 0.00043 -0.00817 D5 -0.02101 -0.00052 0.00006 0.01311 0.01316 -0.00784 D6 3.12478 -0.00011 0.00024 0.01493 0.01515 3.13994 D7 3.12575 -0.00006 -0.00017 -0.00261 -0.00280 3.12295 D8 -0.01164 0.00035 0.00001 -0.00080 -0.00081 -0.01245 D9 0.02386 0.00097 0.00005 -0.01202 -0.01199 0.01188 D10 -3.06853 0.00252 -0.00007 -0.04215 -0.04227 -3.11080 D11 -3.10980 -0.00012 0.00015 -0.00748 -0.00733 -3.11713 D12 0.08099 0.00143 0.00004 -0.03761 -0.03761 0.04338 D13 -0.03570 -0.00163 0.00031 0.03216 0.03248 -0.00321 D14 3.11838 -0.00222 -0.00072 -0.00921 -0.01000 3.10839 D15 3.05451 -0.00326 0.00043 0.06371 0.06414 3.11865 D16 -0.07460 -0.00385 -0.00060 0.02235 0.02166 -0.05294 D17 -0.60725 -0.00250 0.00014 0.01156 0.01166 -0.59559 D18 1.40925 -0.00291 -0.00069 0.03154 0.03087 1.44012 D19 2.58541 -0.00095 0.00002 -0.01979 -0.01980 2.56561 D20 -1.68127 -0.00136 -0.00081 0.00018 -0.00059 -1.68187 D21 0.01967 0.00122 -0.00049 -0.03018 -0.03065 -0.01098 D22 -3.12556 0.00016 -0.00031 -0.02556 -0.02584 3.13178 D23 -3.13413 0.00184 0.00051 0.01033 0.01076 -3.12338 D24 0.00382 0.00078 0.00069 0.01495 0.01557 0.01939 D25 -2.67968 -0.00240 -0.00071 -0.01221 -0.01288 -2.69257 D26 1.48205 -0.00161 0.00061 -0.04482 -0.04425 1.43780 D27 -0.69464 -0.00632 0.00086 -0.03667 -0.03582 -0.73046 D28 0.47429 -0.00299 -0.00172 -0.05327 -0.05494 0.41935 D29 -1.64716 -0.00221 -0.00040 -0.08587 -0.08631 -1.73346 D30 2.45933 -0.00692 -0.00015 -0.07772 -0.07788 2.38146 D31 0.00895 -0.00015 0.00030 0.00733 0.00761 0.01656 D32 -3.13685 -0.00057 0.00012 0.00551 0.00562 -3.13123 D33 -3.12899 0.00091 0.00012 0.00269 0.00279 -3.12621 D34 0.00839 0.00049 -0.00006 0.00088 0.00080 0.00919 D35 1.08584 0.00091 -0.00132 -0.04926 -0.05060 1.03524 D36 -3.10378 -0.00116 -0.00023 -0.05922 -0.05950 3.11990 D37 -1.10415 -0.00260 -0.00118 -0.05266 -0.05376 -1.15792 D38 -2.64818 -0.00124 0.00102 0.14028 0.14130 -2.50688 Item Value Threshold Converged? Maximum Force 0.020465 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 0.333431 0.001800 NO RMS Displacement 0.068233 0.001200 NO Predicted change in Energy=-8.625713D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.374770 -2.803572 0.197741 2 6 0 -2.005568 -2.807826 -0.057751 3 6 0 -1.311422 -1.601784 -0.282498 4 6 0 -2.016847 -0.389194 -0.231393 5 6 0 -3.394193 -0.393381 0.036855 6 6 0 -4.074939 -1.592139 0.240992 7 1 0 0.618467 -2.512291 -0.038509 8 1 0 -3.899562 -3.741589 0.373970 9 1 0 -1.463641 -3.751986 -0.072443 10 6 0 0.142678 -1.668674 -0.590022 11 6 0 -1.321998 0.929088 -0.420938 12 1 0 -3.937381 0.549987 0.085005 13 1 0 -5.145113 -1.587462 0.438996 14 16 0 1.121857 -0.158854 -0.160451 15 1 0 -1.863473 1.763980 0.078216 16 1 0 -1.178101 1.175641 -1.487367 17 1 0 0.308636 -1.883906 -1.663533 18 8 0 -0.069842 0.990316 0.257473 19 8 0 1.799460 -0.468006 1.098663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392842 0.000000 3 C 2.435637 1.409570 0.000000 4 C 2.803094 2.424884 1.403785 0.000000 5 C 2.415633 2.786894 2.429024 1.403231 0.000000 6 C 1.399885 2.418561 2.812678 2.430219 1.393596 7 H 4.010811 2.640696 2.147796 3.389636 4.538381 8 H 1.089192 2.155344 3.421722 3.892253 3.402873 9 H 2.150559 1.088733 2.165793 3.411697 3.875462 10 C 3.779022 2.489165 1.487768 2.535593 3.811667 11 C 4.304578 3.816242 2.534678 1.502202 2.500498 12 H 3.402293 3.876492 3.414797 2.161162 1.089640 13 H 2.161305 3.404818 3.901018 3.416331 2.157144 14 S 5.229005 4.099803 2.831570 3.147944 4.526438 15 H 4.812571 4.576034 3.429759 2.180720 2.645566 16 H 4.847586 4.312368 3.030442 2.174782 3.113864 17 H 4.228192 2.964407 2.147427 3.113369 4.338656 18 O 5.031869 4.274609 2.924393 2.435748 3.607575 19 O 5.747972 4.614140 3.587568 4.042210 5.301606 6 7 8 9 10 6 C 0.000000 7 H 4.790915 0.000000 8 H 2.160689 4.700415 0.000000 9 H 3.403242 2.423462 2.476511 0.000000 10 C 4.299388 1.114555 4.643917 2.681108 0.000000 11 C 3.791230 3.969225 5.393602 4.696165 2.987010 12 H 2.152198 5.490771 4.301460 4.964993 4.693080 13 H 1.088347 5.856806 2.489154 4.301159 5.387597 14 S 5.405751 2.409759 6.191627 4.427543 1.850102 15 H 4.022514 4.945720 5.877451 5.532490 4.031661 16 H 4.363428 4.350597 5.920311 5.134691 3.261872 17 H 4.788327 1.769623 5.031038 3.026922 1.107382 18 O 4.765516 3.581847 6.088617 4.953882 2.798863 19 O 6.042171 2.620497 6.612138 4.775336 2.652958 11 12 13 14 15 11 C 0.000000 12 H 2.690711 0.000000 13 H 4.657115 2.480447 0.000000 14 S 2.687731 5.114547 6.455630 0.000000 15 H 1.113281 2.403107 4.704412 3.558995 0.000000 16 H 1.103978 3.236885 5.204114 2.971765 1.807465 17 H 3.480797 5.197104 5.852511 2.428248 4.588989 18 O 1.425442 3.896344 5.695284 1.707453 1.961582 19 O 3.742266 5.913980 7.065085 1.462904 4.409098 16 17 18 19 16 H 0.000000 17 H 3.406207 0.000000 18 O 2.075344 3.477738 0.000000 19 O 4.272586 3.443407 2.515669 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930843 -1.003557 -0.231180 2 6 0 1.664066 -1.501621 0.064148 3 6 0 0.580015 -0.627727 0.283300 4 6 0 0.789745 0.756877 0.185842 5 6 0 2.066947 1.249688 -0.122291 6 6 0 3.136261 0.378284 -0.320611 7 1 0 -0.885013 -2.189276 0.115115 8 1 0 3.759919 -1.688816 -0.402616 9 1 0 1.507104 -2.577792 0.114734 10 6 0 -0.741706 -1.213569 0.634434 11 6 0 -0.336857 1.733810 0.367445 12 1 0 2.224728 2.324563 -0.206332 13 1 0 4.125915 0.768881 -0.549780 14 16 0 -2.215000 -0.181640 0.201533 15 1 0 -0.149540 2.693428 -0.164947 16 1 0 -0.540629 1.942864 1.432123 17 1 0 -0.796281 -1.441796 1.716667 18 8 0 -1.536858 1.311050 -0.275328 19 8 0 -2.755902 -0.755917 -1.030424 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1855476 0.7056905 0.5759269 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.3496233510 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002119 0.002702 -0.001626 Ang= 0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.701257472433E-01 A.U. after 17 cycles NFock= 16 Conv=0.39D-08 -V/T= 0.9980 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000176221 -0.000251592 0.000563762 2 6 0.001297488 0.000284709 0.000426135 3 6 0.001798667 -0.001265844 -0.000730487 4 6 0.001219047 0.000265291 0.001018297 5 6 -0.001246324 0.000515811 -0.000697087 6 6 -0.000613386 -0.000003803 -0.000242177 7 1 -0.000840576 0.000542333 -0.001094765 8 1 -0.000034774 -0.000074192 -0.000265324 9 1 0.000030618 -0.000143760 -0.000434282 10 6 0.001596042 0.005048293 0.001165014 11 6 0.001436991 -0.000155052 0.003465100 12 1 -0.000186210 0.000099789 0.000192179 13 1 0.000037110 0.000071539 0.000166152 14 16 -0.002750370 -0.005173445 0.002736298 15 1 -0.001640379 0.000605374 -0.001220258 16 1 0.000177751 -0.000290091 -0.001249419 17 1 -0.000784054 0.001176391 0.001002565 18 8 0.000042990 -0.001276755 -0.003470859 19 8 0.000635591 0.000025005 -0.001330843 ------------------------------------------------------------------- Cartesian Forces: Max 0.005173445 RMS 0.001487072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.018434905 RMS 0.004229557 Search for a local minimum. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 15 14 16 17 18 DE= -7.70D-04 DEPred=-8.63D-04 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 2.5227D-01 7.6766D-01 Trust test= 8.93D-01 RLast= 2.56D-01 DXMaxT set to 2.52D-01 ITU= 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00827 0.01420 0.01973 0.01987 Eigenvalues --- 0.02124 0.02155 0.02185 0.02266 0.02347 Eigenvalues --- 0.03065 0.04990 0.05384 0.08017 0.09549 Eigenvalues --- 0.11535 0.12756 0.14386 0.15568 0.15988 Eigenvalues --- 0.15999 0.16001 0.16028 0.19198 0.20998 Eigenvalues --- 0.21786 0.22014 0.22599 0.24325 0.24421 Eigenvalues --- 0.25107 0.28867 0.30306 0.33467 0.33655 Eigenvalues --- 0.33663 0.33685 0.33700 0.38484 0.39553 Eigenvalues --- 0.40340 0.41145 0.42411 0.44287 0.46121 Eigenvalues --- 0.48530 0.49689 0.52515 0.78465 1.25730 Eigenvalues --- 11.25961 RFO step: Lambda=-3.98237496D-04 EMin= 4.65741666D-03 Quartic linear search produced a step of -0.09009. Iteration 1 RMS(Cart)= 0.01411726 RMS(Int)= 0.00012966 Iteration 2 RMS(Cart)= 0.00014984 RMS(Int)= 0.00001704 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63209 0.00204 0.00011 0.00161 0.00172 2.63381 R2 2.64540 0.00275 0.00021 0.00102 0.00123 2.64663 R3 2.05827 0.00004 0.00008 -0.00020 -0.00011 2.05816 R4 2.66370 -0.00128 0.00066 -0.00195 -0.00128 2.66242 R5 2.05741 0.00015 0.00015 0.00010 0.00025 2.05765 R6 2.65277 -0.00591 0.00051 0.00025 0.00077 2.65354 R7 2.81147 -0.00055 -0.00047 0.00065 0.00018 2.81165 R8 2.65172 0.00010 0.00008 0.00254 0.00262 2.65434 R9 2.83875 -0.00633 0.00087 -0.00392 -0.00306 2.83569 R10 2.63351 0.00117 0.00001 0.00128 0.00129 2.63481 R11 2.05912 0.00019 -0.00004 0.00061 0.00057 2.05969 R12 2.05668 -0.00001 0.00006 -0.00024 -0.00018 2.05650 R13 2.10620 -0.00131 0.00004 -0.00034 -0.00030 2.10590 R14 2.09265 -0.00132 -0.00022 -0.00114 -0.00136 2.09128 R15 2.10380 0.00070 -0.00015 0.00273 0.00258 2.10637 R16 2.08622 0.00117 0.00000 0.00023 0.00024 2.08645 R17 2.69369 -0.00308 0.00068 -0.00823 -0.00754 2.68615 R18 3.22662 0.00165 -0.00076 -0.00075 -0.00150 3.22512 R19 2.76449 -0.00086 -0.00063 0.00289 0.00226 2.76674 A1 2.09438 0.00077 0.00001 0.00108 0.00109 2.09547 A2 2.09519 -0.00042 0.00005 -0.00109 -0.00106 2.09413 A3 2.09357 -0.00034 -0.00006 0.00008 0.00001 2.09358 A4 2.10683 -0.00234 -0.00010 -0.00105 -0.00116 2.10567 A5 2.08798 0.00121 -0.00011 0.00036 0.00022 2.08820 A6 2.08831 0.00113 0.00021 0.00082 0.00100 2.08931 A7 2.07808 0.00102 -0.00010 0.00090 0.00082 2.07890 A8 2.06667 0.00884 -0.00010 0.00244 0.00235 2.06901 A9 2.13827 -0.00986 0.00012 -0.00333 -0.00320 2.13507 A10 2.09166 0.00439 -0.00003 0.00104 0.00102 2.09268 A11 2.11883 -0.01843 -0.00034 -0.00362 -0.00397 2.11486 A12 2.07232 0.01405 0.00039 0.00281 0.00320 2.07552 A13 2.10603 -0.00379 0.00003 -0.00197 -0.00194 2.10409 A14 2.08883 0.00205 -0.00013 0.00229 0.00215 2.09098 A15 2.08833 0.00175 0.00009 -0.00031 -0.00023 2.08810 A16 2.08926 -0.00004 0.00014 0.00006 0.00021 2.08947 A17 2.09572 0.00008 -0.00013 0.00067 0.00054 2.09626 A18 2.09818 -0.00004 -0.00001 -0.00073 -0.00075 2.09743 A19 1.92727 -0.00013 -0.00020 -0.00721 -0.00744 1.91984 A20 1.93434 -0.00102 -0.00087 -0.00789 -0.00879 1.92556 A21 1.84274 0.00047 -0.00089 0.00293 0.00199 1.84473 A22 1.95689 0.00614 -0.00011 0.00065 0.00056 1.95745 A23 1.95861 0.00069 -0.00068 -0.00668 -0.00741 1.95120 A24 1.96488 -0.01712 -0.00046 -0.00472 -0.00522 1.95966 A25 1.90607 -0.00135 -0.00172 0.01483 0.01314 1.91920 A26 1.75346 0.00782 0.00194 0.00358 0.00553 1.75899 A27 1.91309 0.00474 0.00124 -0.00606 -0.00490 1.90820 A28 1.82848 0.00278 -0.00151 0.01241 0.01090 1.83938 A29 2.05748 -0.00991 -0.00294 0.02287 0.01992 2.07740 D1 -0.00639 0.00003 0.00098 0.00117 0.00215 -0.00424 D2 3.12262 0.00011 0.00140 0.01247 0.01387 3.13649 D3 -3.13718 -0.00009 -0.00046 -0.00638 -0.00683 3.13918 D4 -0.00817 -0.00001 -0.00004 0.00493 0.00489 -0.00328 D5 -0.00784 0.00008 -0.00119 0.00146 0.00028 -0.00757 D6 3.13994 0.00007 -0.00136 0.00247 0.00110 3.14103 D7 3.12295 0.00020 0.00025 0.00899 0.00925 3.13220 D8 -0.01245 0.00019 0.00007 0.00999 0.01007 -0.00238 D9 0.01188 -0.00023 0.00108 -0.00195 -0.00087 0.01100 D10 -3.11080 -0.00026 0.00381 -0.00277 0.00104 -3.10976 D11 -3.11713 -0.00031 0.00066 -0.01326 -0.01260 -3.12973 D12 0.04338 -0.00034 0.00339 -0.01407 -0.01068 0.03270 D13 -0.00321 0.00031 -0.00293 0.00012 -0.00281 -0.00603 D14 3.10839 0.00088 0.00090 0.00902 0.00990 3.11828 D15 3.11865 0.00057 -0.00578 0.00103 -0.00474 3.11391 D16 -0.05294 0.00114 -0.00195 0.00993 0.00797 -0.04496 D17 -0.59559 0.00094 -0.00105 0.02127 0.02021 -0.57538 D18 1.44012 0.00083 -0.00278 0.01567 0.01291 1.45303 D19 2.56561 0.00077 0.00178 0.02038 0.02214 2.58775 D20 -1.68187 0.00066 0.00005 0.01477 0.01484 -1.66702 D21 -0.01098 -0.00020 0.00276 0.00252 0.00529 -0.00570 D22 3.13178 -0.00018 0.00233 -0.00340 -0.00106 3.13072 D23 -3.12338 -0.00021 -0.00097 -0.00603 -0.00702 -3.13040 D24 0.01939 -0.00018 -0.00140 -0.01195 -0.01337 0.00602 D25 -2.69257 0.00052 0.00116 -0.01006 -0.00890 -2.70147 D26 1.43780 -0.00286 0.00399 -0.02505 -0.02103 1.41677 D27 -0.73046 0.00358 0.00323 -0.00809 -0.00488 -0.73534 D28 0.41935 0.00093 0.00495 -0.00128 0.00365 0.42301 D29 -1.73346 -0.00245 0.00778 -0.01627 -0.00847 -1.74193 D30 2.38146 0.00399 0.00702 0.00069 0.00768 2.38914 D31 0.01656 -0.00002 -0.00069 -0.00333 -0.00402 0.01254 D32 -3.13123 -0.00001 -0.00051 -0.00433 -0.00483 -3.13606 D33 -3.12621 -0.00005 -0.00025 0.00259 0.00232 -3.12388 D34 0.00919 -0.00004 -0.00007 0.00158 0.00151 0.01070 D35 1.03524 -0.00841 0.00456 -0.01286 -0.00828 1.02697 D36 3.11990 -0.00431 0.00536 -0.01212 -0.00676 3.11315 D37 -1.15792 -0.00034 0.00484 0.00403 0.00884 -1.14907 D38 -2.50688 -0.00176 -0.01273 0.03506 0.02233 -2.48456 Item Value Threshold Converged? Maximum Force 0.018435 0.000450 NO RMS Force 0.004230 0.000300 NO Maximum Displacement 0.055501 0.001800 NO RMS Displacement 0.014120 0.001200 NO Predicted change in Energy=-2.051367D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.370428 -2.802681 0.203237 2 6 0 -2.000807 -2.805411 -0.054985 3 6 0 -1.309918 -1.598252 -0.279510 4 6 0 -2.017176 -0.386327 -0.226816 5 6 0 -3.396240 -0.391416 0.039827 6 6 0 -4.073738 -1.592326 0.246777 7 1 0 0.613135 -2.515773 -0.056472 8 1 0 -3.894196 -3.742384 0.373043 9 1 0 -1.459817 -3.749970 -0.082552 10 6 0 0.143614 -1.658377 -0.591543 11 6 0 -1.322111 0.928061 -0.429347 12 1 0 -3.941715 0.550851 0.090442 13 1 0 -5.143255 -1.589373 0.447822 14 16 0 1.129031 -0.165838 -0.141839 15 1 0 -1.862163 1.769445 0.063448 16 1 0 -1.172407 1.151924 -1.500103 17 1 0 0.297528 -1.857515 -1.669203 18 8 0 -0.070893 0.985230 0.242746 19 8 0 1.785807 -0.481520 1.128033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393753 0.000000 3 C 2.435035 1.408890 0.000000 4 C 2.802677 2.425234 1.404191 0.000000 5 C 2.416933 2.789909 2.431289 1.404615 0.000000 6 C 1.400535 2.420677 2.813488 2.430673 1.394279 7 H 4.002317 2.629940 2.142364 3.388524 4.538420 8 H 1.089132 2.155470 3.420763 3.891806 3.404112 9 H 2.151620 1.088863 2.165907 3.412559 3.878737 10 C 3.780158 2.490406 1.487862 2.533801 3.812399 11 C 4.302813 3.813081 2.530782 1.500584 2.502630 12 H 3.403713 3.879789 3.417873 2.163979 1.089941 13 H 2.162141 3.406837 3.901738 3.416844 2.157225 14 S 5.226581 4.095213 2.831825 3.155068 4.534531 15 H 4.816506 4.578488 3.429865 2.180742 2.650145 16 H 4.834414 4.293613 3.012013 2.168205 3.114276 17 H 4.225314 2.964212 2.140642 3.098827 4.325986 18 O 5.023620 4.264055 2.912441 2.426865 3.604756 19 O 5.729729 4.597656 3.579354 4.038237 5.295840 6 7 8 9 10 6 C 0.000000 7 H 4.786595 0.000000 8 H 2.161233 4.690959 0.000000 9 H 3.405359 2.412686 2.476657 0.000000 10 C 4.300372 1.114396 4.645150 2.684180 0.000000 11 C 3.792222 3.967897 5.391893 4.692889 2.977301 12 H 2.152923 5.492943 4.302788 4.968582 4.694220 13 H 1.088253 5.852227 2.490220 4.303161 5.388508 14 S 5.408761 2.407411 6.187859 4.421725 1.844167 15 H 4.028172 4.950209 5.882624 5.535986 4.025185 16 H 4.358924 4.327151 5.905172 5.110834 3.233448 17 H 4.780091 1.770257 5.029320 3.031025 1.106660 18 O 4.760943 3.579727 6.081526 4.945407 2.780415 19 O 6.028662 2.629904 6.592851 4.762600 2.653061 11 12 13 14 15 11 C 0.000000 12 H 2.697182 0.000000 13 H 4.659189 2.480318 0.000000 14 S 2.699514 5.126408 6.458771 0.000000 15 H 1.114643 2.410443 4.711153 3.568572 0.000000 16 H 1.104104 3.249644 5.203532 2.979597 1.817082 17 H 3.452522 5.183412 5.844298 2.426110 4.563024 18 O 1.421451 3.898095 5.692055 1.706658 1.963617 19 O 3.751200 5.911589 7.049959 1.464098 4.416771 16 17 18 19 16 H 0.000000 17 H 3.353510 0.000000 18 O 2.068488 3.445647 0.000000 19 O 4.280919 3.454398 2.526345 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.923592 -1.011457 -0.230323 2 6 0 1.655169 -1.503197 0.072732 3 6 0 0.576306 -0.623067 0.288132 4 6 0 0.791276 0.760392 0.180506 5 6 0 2.071165 1.247985 -0.131068 6 6 0 3.135653 0.369435 -0.328633 7 1 0 -0.883564 -2.185151 0.152495 8 1 0 3.750452 -1.701521 -0.392569 9 1 0 1.496869 -2.578212 0.142788 10 6 0 -0.748146 -1.196812 0.649212 11 6 0 -0.331065 1.737998 0.371260 12 1 0 2.233990 2.321661 -0.224239 13 1 0 4.125859 0.754214 -0.564709 14 16 0 -2.219477 -0.182825 0.193177 15 1 0 -0.145775 2.699728 -0.160880 16 1 0 -0.529576 1.930786 1.440124 17 1 0 -0.796074 -1.398981 1.736192 18 8 0 -1.530705 1.311272 -0.260636 19 8 0 -2.742326 -0.761895 -1.045730 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1799631 0.7065058 0.5770873 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4458127775 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001701 0.000357 0.000777 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.704149426615E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000048768 0.000223357 -0.000112147 2 6 0.000172177 0.000124099 -0.000010206 3 6 0.001111498 -0.000163385 -0.000063062 4 6 -0.001547752 -0.001034722 0.000601837 5 6 0.000061026 -0.000203121 -0.000042765 6 6 0.000267934 -0.000014128 -0.000133366 7 1 -0.000136511 0.000430188 -0.001110799 8 1 -0.000012526 -0.000007004 0.000049157 9 1 0.000007026 -0.000007989 0.000066011 10 6 0.000738328 0.002640129 0.000783313 11 6 0.000727436 -0.001005862 0.002511806 12 1 0.000118044 -0.000109850 -0.000066043 13 1 0.000033936 -0.000022413 0.000064690 14 16 -0.002887430 -0.004321759 0.003801893 15 1 -0.000853351 0.000210184 -0.001889834 16 1 -0.000453016 0.000707778 -0.001391214 17 1 -0.000096072 0.001070274 0.000402383 18 8 0.003277384 0.000951496 -0.000884527 19 8 -0.000576898 0.000532729 -0.002577125 ------------------------------------------------------------------- Cartesian Forces: Max 0.004321759 RMS 0.001272238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013323736 RMS 0.003138643 Search for a local minimum. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 15 14 16 17 18 19 DE= -2.89D-04 DEPred=-2.05D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 7.08D-02 DXNew= 4.2426D-01 2.1233D-01 Trust test= 1.41D+00 RLast= 7.08D-02 DXMaxT set to 2.52D-01 ITU= 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.00728 0.01471 0.01986 0.02048 Eigenvalues --- 0.02129 0.02154 0.02207 0.02249 0.02343 Eigenvalues --- 0.02711 0.04988 0.05588 0.08090 0.09500 Eigenvalues --- 0.11437 0.12773 0.14774 0.15478 0.15978 Eigenvalues --- 0.16000 0.16004 0.16038 0.18454 0.20882 Eigenvalues --- 0.22003 0.22431 0.23334 0.24128 0.24430 Eigenvalues --- 0.25967 0.28686 0.32907 0.33513 0.33659 Eigenvalues --- 0.33685 0.33695 0.33962 0.38800 0.39721 Eigenvalues --- 0.41044 0.41341 0.42723 0.44344 0.48489 Eigenvalues --- 0.49518 0.51857 0.57768 0.77927 1.16958 Eigenvalues --- 8.50714 RFO step: Lambda=-5.75317865D-04 EMin= 3.69745494D-03 Quartic linear search produced a step of 0.69609. Iteration 1 RMS(Cart)= 0.05923722 RMS(Int)= 0.00286177 Iteration 2 RMS(Cart)= 0.00538359 RMS(Int)= 0.00002207 Iteration 3 RMS(Cart)= 0.00003218 RMS(Int)= 0.00001773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001773 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63381 0.00076 0.00120 -0.00034 0.00086 2.63467 R2 2.64663 0.00125 0.00086 -0.00091 -0.00006 2.64657 R3 2.05816 0.00002 -0.00008 -0.00048 -0.00056 2.05760 R4 2.66242 -0.00083 -0.00089 -0.00366 -0.00455 2.65787 R5 2.05765 0.00001 0.00017 -0.00064 -0.00047 2.05718 R6 2.65354 -0.00405 0.00053 -0.00341 -0.00287 2.65066 R7 2.81165 0.00031 0.00012 0.00353 0.00366 2.81531 R8 2.65434 -0.00130 0.00182 0.00024 0.00207 2.65640 R9 2.83569 -0.00286 -0.00213 0.00045 -0.00168 2.83402 R10 2.63481 0.00032 0.00090 0.00008 0.00098 2.63579 R11 2.05969 -0.00016 0.00040 -0.00020 0.00020 2.05989 R12 2.05650 -0.00002 -0.00012 -0.00066 -0.00078 2.05572 R13 2.10590 -0.00092 -0.00021 -0.00288 -0.00308 2.10282 R14 2.09128 -0.00060 -0.00095 0.00463 0.00368 2.09496 R15 2.10637 -0.00026 0.00179 -0.00132 0.00048 2.10685 R16 2.08645 0.00143 0.00017 0.00875 0.00891 2.09537 R17 2.68615 -0.00012 -0.00525 -0.00827 -0.01352 2.67264 R18 3.22512 -0.00016 -0.00105 -0.00937 -0.01042 3.21470 R19 2.76674 -0.00261 0.00157 0.00531 0.00688 2.77362 A1 2.09547 0.00047 0.00076 0.00043 0.00117 2.09664 A2 2.09413 -0.00022 -0.00074 -0.00057 -0.00132 2.09281 A3 2.09358 -0.00025 0.00001 0.00015 0.00014 2.09373 A4 2.10567 -0.00166 -0.00080 -0.00166 -0.00249 2.10319 A5 2.08820 0.00082 0.00015 0.00121 0.00132 2.08952 A6 2.08931 0.00084 0.00070 0.00045 0.00111 2.09042 A7 2.07890 0.00049 0.00057 0.00298 0.00357 2.08247 A8 2.06901 0.00617 0.00163 0.00426 0.00588 2.07490 A9 2.13507 -0.00667 -0.00223 -0.00732 -0.00957 2.12550 A10 2.09268 0.00306 0.00071 -0.00067 -0.00001 2.09267 A11 2.11486 -0.01332 -0.00276 0.00423 0.00139 2.11625 A12 2.07552 0.01026 0.00223 -0.00341 -0.00126 2.07426 A13 2.10409 -0.00247 -0.00135 -0.00112 -0.00246 2.10162 A14 2.09098 0.00117 0.00150 0.00127 0.00275 2.09374 A15 2.08810 0.00129 -0.00016 -0.00016 -0.00033 2.08778 A16 2.08947 0.00011 0.00014 0.00014 0.00029 2.08975 A17 2.09626 -0.00008 0.00037 0.00038 0.00076 2.09702 A18 2.09743 -0.00003 -0.00052 -0.00053 -0.00105 2.09638 A19 1.91984 0.00086 -0.00518 0.00529 0.00009 1.91993 A20 1.92556 -0.00006 -0.00612 0.00582 -0.00032 1.92524 A21 1.84473 -0.00007 0.00138 0.00215 0.00349 1.84822 A22 1.95745 0.00509 0.00039 -0.00303 -0.00263 1.95481 A23 1.95120 0.00021 -0.00516 -0.00453 -0.00969 1.94151 A24 1.95966 -0.01237 -0.00364 0.02001 0.01637 1.97603 A25 1.91920 -0.00171 0.00914 0.00226 0.01140 1.93061 A26 1.75899 0.00527 0.00385 -0.00781 -0.00396 1.75503 A27 1.90820 0.00399 -0.00341 -0.00722 -0.01065 1.89755 A28 1.83938 0.00146 0.00759 0.02334 0.03092 1.87031 A29 2.07740 -0.01036 0.01387 0.04418 0.05805 2.13545 D1 -0.00424 0.00006 0.00150 0.00099 0.00249 -0.00175 D2 3.13649 -0.00005 0.00966 0.00473 0.01439 -3.13230 D3 3.13918 0.00010 -0.00475 0.00074 -0.00401 3.13517 D4 -0.00328 -0.00002 0.00341 0.00448 0.00789 0.00461 D5 -0.00757 0.00006 0.00019 0.00568 0.00587 -0.00169 D6 3.14103 0.00002 0.00076 0.00662 0.00739 -3.13476 D7 3.13220 0.00002 0.00644 0.00594 0.01238 -3.13860 D8 -0.00238 -0.00002 0.00701 0.00688 0.01389 0.01151 D9 0.01100 -0.00019 -0.00061 -0.00984 -0.01045 0.00055 D10 -3.10976 0.00001 0.00072 -0.00564 -0.00489 -3.11465 D11 -3.12973 -0.00008 -0.00877 -0.01358 -0.02236 3.13110 D12 0.03270 0.00012 -0.00744 -0.00938 -0.01679 0.01590 D13 -0.00603 0.00019 -0.00196 0.01204 0.01008 0.00406 D14 3.11828 0.00057 0.00689 0.02234 0.02923 -3.13567 D15 3.11391 0.00015 -0.00330 0.00783 0.00455 3.11846 D16 -0.04496 0.00052 0.00555 0.01813 0.02369 -0.02127 D17 -0.57538 0.00055 0.01407 0.04180 0.05585 -0.51953 D18 1.45303 0.00093 0.00899 0.05097 0.05997 1.51300 D19 2.58775 0.00066 0.01541 0.04600 0.06139 2.64914 D20 -1.66702 0.00104 0.01033 0.05517 0.06551 -1.60151 D21 -0.00570 -0.00008 0.00368 -0.00554 -0.00184 -0.00754 D22 3.13072 -0.00001 -0.00074 -0.00648 -0.00722 3.12350 D23 -3.13040 -0.00021 -0.00489 -0.01568 -0.02055 3.13223 D24 0.00602 -0.00014 -0.00931 -0.01662 -0.02593 -0.01991 D25 -2.70147 -0.00022 -0.00620 -0.00020 -0.00640 -2.70787 D26 1.41677 -0.00198 -0.01464 0.00256 -0.01207 1.40470 D27 -0.73534 0.00187 -0.00340 0.00049 -0.00290 -0.73825 D28 0.42301 0.00008 0.00254 0.01002 0.01256 0.43557 D29 -1.74193 -0.00168 -0.00590 0.01278 0.00689 -1.73504 D30 2.38914 0.00217 0.00534 0.01072 0.01606 2.40519 D31 0.01254 -0.00006 -0.00280 -0.00342 -0.00621 0.00633 D32 -3.13606 -0.00002 -0.00336 -0.00436 -0.00772 3.13941 D33 -3.12388 -0.00013 0.00162 -0.00248 -0.00086 -3.12474 D34 0.01070 -0.00010 0.00105 -0.00342 -0.00237 0.00833 D35 1.02697 -0.00698 -0.00576 -0.10931 -0.11507 0.91190 D36 3.11315 -0.00355 -0.00470 -0.10834 -0.11305 3.00010 D37 -1.14907 -0.00142 0.00616 -0.11231 -0.10615 -1.25522 D38 -2.48456 -0.00111 0.01554 0.16267 0.17822 -2.30634 Item Value Threshold Converged? Maximum Force 0.013324 0.000450 NO RMS Force 0.003139 0.000300 NO Maximum Displacement 0.288474 0.001800 NO RMS Displacement 0.059692 0.001200 NO Predicted change in Energy=-3.653338D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.360256 -2.801192 0.216958 2 6 0 -1.993932 -2.807263 -0.060421 3 6 0 -1.305772 -1.601453 -0.285487 4 6 0 -2.008163 -0.388694 -0.227627 5 6 0 -3.384551 -0.388993 0.057980 6 6 0 -4.060228 -1.589593 0.275890 7 1 0 0.613747 -2.542178 -0.135740 8 1 0 -3.884581 -3.740789 0.383712 9 1 0 -1.458135 -3.753420 -0.113224 10 6 0 0.146656 -1.652162 -0.613171 11 6 0 -1.319350 0.921602 -0.467943 12 1 0 -3.927909 0.553945 0.119885 13 1 0 -5.125020 -1.584003 0.498565 14 16 0 1.148715 -0.176239 -0.052667 15 1 0 -1.849657 1.768992 0.025714 16 1 0 -1.195294 1.117275 -1.552288 17 1 0 0.290518 -1.782546 -1.704643 18 8 0 -0.053539 1.008916 0.156826 19 8 0 1.661000 -0.513855 1.280687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394208 0.000000 3 C 2.431611 1.406484 0.000000 4 C 2.801064 2.424384 1.402670 0.000000 5 C 2.417554 2.792108 2.430915 1.405708 0.000000 6 C 1.400503 2.421860 2.811105 2.430362 1.394798 7 H 3.998022 2.622200 2.142882 3.394164 4.545340 8 H 1.088837 2.154826 3.416847 3.889887 3.404507 9 H 2.152632 1.088614 2.164222 3.411305 3.880691 10 C 3.782567 2.494375 1.489797 2.527497 3.809916 11 C 4.300416 3.811242 2.529679 1.499697 2.501861 12 H 3.404203 3.882074 3.418431 2.166739 1.090047 13 H 2.162231 3.407717 3.898935 3.416272 2.156709 14 S 5.224356 4.098607 2.847796 3.168853 4.539604 15 H 4.817163 4.579338 3.428199 2.178282 2.648366 16 H 4.813697 4.273815 3.001412 2.164123 3.107194 17 H 4.249511 2.995368 2.143581 3.067301 4.307547 18 O 5.045287 4.286670 2.928780 2.433449 3.613802 19 O 5.619292 4.518497 3.526685 3.969059 5.193090 6 7 8 9 10 6 C 0.000000 7 H 4.787787 0.000000 8 H 2.161047 4.684170 0.000000 9 H 3.406531 2.400064 2.476841 0.000000 10 C 4.300258 1.112764 4.648333 2.690834 0.000000 11 C 3.791015 3.980577 5.389212 4.690514 2.965556 12 H 2.153276 5.502541 4.303048 4.970666 4.691094 13 H 1.087840 5.852682 2.490704 4.304265 5.388057 14 S 5.407273 2.427088 6.183082 4.426687 1.869929 15 H 4.028561 4.967958 5.884451 5.538017 4.012198 16 H 4.344792 4.320977 5.880574 5.085634 3.217539 17 H 4.784218 1.772844 5.062351 3.078108 1.108606 18 O 4.777027 3.625070 6.106395 4.972491 2.777465 19 O 5.907561 2.686466 6.478513 4.708160 2.678746 11 12 13 14 15 11 C 0.000000 12 H 2.699128 0.000000 13 H 4.657823 2.479374 0.000000 14 S 2.732957 5.131769 6.453325 0.000000 15 H 1.114896 2.409220 4.711068 3.574954 0.000000 16 H 1.108821 3.252797 5.190920 3.068619 1.828392 17 H 3.381348 5.155892 5.849923 2.458810 4.493095 18 O 1.414298 3.901168 5.706131 1.701145 1.954724 19 O 3.741755 5.807199 6.914260 1.467737 4.371619 16 17 18 19 16 H 0.000000 17 H 3.261873 0.000000 18 O 2.058256 3.372788 0.000000 19 O 4.341054 3.521362 2.553730 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.913096 -1.005463 -0.227836 2 6 0 1.654167 -1.496151 0.115875 3 6 0 0.576812 -0.615890 0.322382 4 6 0 0.780407 0.764439 0.178421 5 6 0 2.050793 1.252428 -0.173719 6 6 0 3.114840 0.372841 -0.372698 7 1 0 -0.864013 -2.201994 0.306898 8 1 0 3.741790 -1.695252 -0.379565 9 1 0 1.506876 -2.568130 0.235241 10 6 0 -0.744162 -1.176698 0.722405 11 6 0 -0.335635 1.742360 0.395701 12 1 0 2.206025 2.323665 -0.302398 13 1 0 4.095429 0.755661 -0.647090 14 16 0 -2.235999 -0.206148 0.148741 15 1 0 -0.170066 2.695138 -0.159090 16 1 0 -0.490966 1.941219 1.475428 17 1 0 -0.797439 -1.287443 1.824178 18 8 0 -1.562316 1.323106 -0.169736 19 8 0 -2.626879 -0.784566 -1.142344 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1284515 0.7113343 0.5834889 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.4521211858 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003057 0.002206 -0.002926 Ang= 0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.706342270309E-01 A.U. after 17 cycles NFock= 16 Conv=0.31D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053066 -0.000021228 -0.000505669 2 6 -0.000985261 -0.001010510 -0.000097579 3 6 0.005339661 0.001262826 -0.001033411 4 6 -0.003828748 0.000029717 0.000546796 5 6 0.000825312 -0.000776493 0.000647300 6 6 0.000733455 0.000437263 0.000108325 7 1 0.000280701 0.001368134 -0.001195617 8 1 -0.000110661 -0.000097470 0.000320042 9 1 0.000099779 -0.000118491 0.000678626 10 6 0.003810489 0.006092633 0.001918359 11 6 -0.001939300 -0.002289408 -0.000247783 12 1 0.000330776 -0.000219151 -0.000350700 13 1 -0.000191172 -0.000130617 -0.000102088 14 16 -0.009865262 -0.011530901 0.005235041 15 1 -0.001290735 0.000594217 -0.002567310 16 1 -0.000773096 0.000793748 0.000404764 17 1 0.000266323 0.002308714 0.002573132 18 8 0.010387206 0.001707666 0.001537596 19 8 -0.003142532 0.001599351 -0.007869825 ------------------------------------------------------------------- Cartesian Forces: Max 0.011530901 RMS 0.003208573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.047658454 RMS 0.009898502 Search for a local minimum. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 17 18 19 20 DE= -2.19D-04 DEPred=-3.65D-04 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 4.2426D-01 9.2246D-01 Trust test= 6.00D-01 RLast= 3.07D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00593 0.00866 0.01693 0.01981 0.01989 Eigenvalues --- 0.02125 0.02150 0.02190 0.02226 0.02329 Eigenvalues --- 0.02468 0.04706 0.05634 0.08109 0.09231 Eigenvalues --- 0.11317 0.12811 0.14428 0.15185 0.15979 Eigenvalues --- 0.16000 0.16003 0.16044 0.17730 0.21061 Eigenvalues --- 0.22003 0.22380 0.22976 0.24143 0.24536 Eigenvalues --- 0.26118 0.28670 0.32158 0.33537 0.33658 Eigenvalues --- 0.33685 0.33699 0.33811 0.38018 0.39699 Eigenvalues --- 0.40003 0.41371 0.41771 0.43128 0.44913 Eigenvalues --- 0.48503 0.49774 0.57583 0.78499 1.14844 Eigenvalues --- 14.09015 RFO step: Lambda=-7.91171392D-04 EMin= 5.93377103D-03 Quartic linear search produced a step of -0.28747. Iteration 1 RMS(Cart)= 0.02704700 RMS(Int)= 0.00022568 Iteration 2 RMS(Cart)= 0.00032327 RMS(Int)= 0.00002477 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63467 0.00228 -0.00025 0.00130 0.00104 2.63571 R2 2.64657 0.00368 0.00002 0.00021 0.00022 2.64678 R3 2.05760 0.00019 0.00016 -0.00009 0.00007 2.05767 R4 2.65787 0.00021 0.00131 -0.00460 -0.00329 2.65458 R5 2.05718 0.00012 0.00014 -0.00005 0.00009 2.05727 R6 2.65066 -0.00787 0.00083 -0.00130 -0.00046 2.65020 R7 2.81531 0.00319 -0.00105 -0.00094 -0.00199 2.81331 R8 2.65640 -0.00385 -0.00059 -0.00064 -0.00123 2.65518 R9 2.83402 -0.01045 0.00048 -0.00222 -0.00174 2.83227 R10 2.63579 0.00089 -0.00028 0.00085 0.00056 2.63635 R11 2.05989 -0.00037 -0.00006 0.00030 0.00024 2.06013 R12 2.05572 0.00017 0.00022 -0.00016 0.00006 2.05578 R13 2.10282 -0.00149 0.00089 -0.00209 -0.00120 2.10162 R14 2.09496 -0.00277 -0.00106 -0.00434 -0.00539 2.08957 R15 2.10685 -0.00007 -0.00014 0.00072 0.00058 2.10743 R16 2.09537 -0.00034 -0.00256 0.00042 -0.00214 2.09323 R17 2.67264 -0.00334 0.00389 -0.00236 0.00152 2.67416 R18 3.21470 -0.00195 0.00299 -0.01550 -0.01250 3.20219 R19 2.77362 -0.00861 -0.00198 0.00626 0.00428 2.77790 A1 2.09664 0.00129 -0.00034 0.00127 0.00094 2.09758 A2 2.09281 -0.00055 0.00038 -0.00145 -0.00107 2.09174 A3 2.09373 -0.00074 -0.00004 0.00016 0.00012 2.09385 A4 2.10319 -0.00383 0.00071 -0.00272 -0.00201 2.10118 A5 2.08952 0.00181 -0.00038 0.00070 0.00030 2.08982 A6 2.09042 0.00203 -0.00032 0.00187 0.00152 2.09195 A7 2.08247 -0.00039 -0.00103 0.00233 0.00132 2.08379 A8 2.07490 0.01539 -0.00169 0.00471 0.00298 2.07788 A9 2.12550 -0.01495 0.00275 -0.00732 -0.00460 2.12091 A10 2.09267 0.00856 0.00000 0.00177 0.00176 2.09443 A11 2.11625 -0.03574 -0.00040 -0.00733 -0.00780 2.10845 A12 2.07426 0.02718 0.00036 0.00558 0.00586 2.08013 A13 2.10162 -0.00607 0.00071 -0.00326 -0.00254 2.09908 A14 2.09374 0.00279 -0.00079 0.00263 0.00181 2.09555 A15 2.08778 0.00329 0.00009 0.00051 0.00057 2.08835 A16 2.08975 0.00043 -0.00008 0.00062 0.00054 2.09029 A17 2.09702 -0.00034 -0.00022 0.00055 0.00032 2.09733 A18 2.09638 -0.00009 0.00030 -0.00122 -0.00093 2.09546 A19 1.91993 0.00218 -0.00003 0.00260 0.00257 1.92250 A20 1.92524 0.00123 0.00009 -0.02014 -0.02005 1.90519 A21 1.84822 -0.00012 -0.00100 0.01005 0.00905 1.85727 A22 1.95481 0.01386 0.00076 -0.00302 -0.00228 1.95253 A23 1.94151 0.00546 0.00279 -0.00808 -0.00534 1.93617 A24 1.97603 -0.04346 -0.00471 -0.00059 -0.00534 1.97068 A25 1.93061 -0.00426 -0.00328 0.02453 0.02126 1.95187 A26 1.75503 0.01905 0.00114 -0.00562 -0.00450 1.75053 A27 1.89755 0.01013 0.00306 -0.00602 -0.00302 1.89453 A28 1.87031 0.00051 -0.00889 0.02915 0.02026 1.89056 A29 2.13545 -0.04766 -0.01669 0.02756 0.01087 2.14632 D1 -0.00175 -0.00039 -0.00072 -0.00040 -0.00112 -0.00287 D2 -3.13230 -0.00141 -0.00414 0.01558 0.01145 -3.12085 D3 3.13517 0.00040 0.00115 -0.00475 -0.00360 3.13157 D4 0.00461 -0.00062 -0.00227 0.01124 0.00897 0.01359 D5 -0.00169 0.00049 -0.00169 0.00167 -0.00003 -0.00172 D6 -3.13476 0.00037 -0.00212 0.00913 0.00701 -3.12775 D7 -3.13860 -0.00031 -0.00356 0.00602 0.00246 -3.13615 D8 0.01151 -0.00042 -0.00399 0.01348 0.00949 0.02100 D9 0.00055 -0.00060 0.00301 -0.00050 0.00251 0.00306 D10 -3.11465 -0.00228 0.00140 0.01154 0.01299 -3.10166 D11 3.13110 0.00042 0.00643 -0.01650 -0.01008 3.12101 D12 0.01590 -0.00126 0.00483 -0.00446 0.00039 0.01629 D13 0.00406 0.00153 -0.00290 0.00015 -0.00276 0.00130 D14 -3.13567 0.00039 -0.00840 -0.01683 -0.02517 3.12235 D15 3.11846 0.00374 -0.00131 -0.01207 -0.01338 3.10508 D16 -0.02127 0.00260 -0.00681 -0.02904 -0.03579 -0.05706 D17 -0.51953 0.00111 -0.01606 0.04591 0.02985 -0.48968 D18 1.51300 0.00299 -0.01724 0.04781 0.03056 1.54357 D19 2.64914 -0.00086 -0.01765 0.05810 0.04046 2.68960 D20 -1.60151 0.00102 -0.01883 0.06000 0.04117 -1.56034 D21 -0.00754 -0.00143 0.00053 0.00114 0.00165 -0.00588 D22 3.12350 -0.00063 0.00207 -0.01186 -0.00982 3.11369 D23 3.13223 -0.00039 0.00591 0.01769 0.02369 -3.12727 D24 -0.01991 0.00041 0.00745 0.00469 0.01222 -0.00769 D25 -2.70787 0.00536 0.00184 0.02839 0.03021 -2.67766 D26 1.40470 -0.00352 0.00347 0.00457 0.00804 1.41275 D27 -0.73825 0.01111 0.00084 0.01907 0.01988 -0.71837 D28 0.43557 0.00426 -0.00361 0.01159 0.00799 0.44356 D29 -1.73504 -0.00462 -0.00198 -0.01223 -0.01418 -1.74922 D30 2.40519 0.01001 -0.00462 0.00227 -0.00234 2.40285 D31 0.00633 0.00039 0.00179 -0.00205 -0.00025 0.00608 D32 3.13941 0.00051 0.00222 -0.00949 -0.00727 3.13214 D33 -3.12474 -0.00041 0.00025 0.01089 0.01116 -3.11358 D34 0.00833 -0.00029 0.00068 0.00345 0.00414 0.01247 D35 0.91190 -0.01446 0.03308 -0.05232 -0.01924 0.89266 D36 3.00010 -0.00660 0.03250 -0.05952 -0.02701 2.97309 D37 -1.25522 0.00135 0.03051 -0.03694 -0.00644 -1.26166 D38 -2.30634 0.00097 -0.05123 0.07134 0.02011 -2.28623 Item Value Threshold Converged? Maximum Force 0.047658 0.000450 NO RMS Force 0.009899 0.000300 NO Maximum Displacement 0.098762 0.001800 NO RMS Displacement 0.026971 0.001200 NO Predicted change in Energy=-4.177668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.347802 -2.797870 0.233903 2 6 0 -1.980786 -2.799792 -0.042898 3 6 0 -1.303400 -1.593528 -0.286568 4 6 0 -2.013554 -0.384895 -0.245492 5 6 0 -3.389517 -0.387815 0.038954 6 6 0 -4.056350 -1.590376 0.274483 7 1 0 0.620820 -2.531165 -0.176387 8 1 0 -3.865946 -3.738817 0.412208 9 1 0 -1.441046 -3.743970 -0.091804 10 6 0 0.144715 -1.634084 -0.629597 11 6 0 -1.317797 0.922382 -0.476308 12 1 0 -3.937263 0.552982 0.096866 13 1 0 -5.119928 -1.588018 0.503096 14 16 0 1.134898 -0.201421 -0.022910 15 1 0 -1.841435 1.766791 0.030105 16 1 0 -1.181266 1.112299 -1.559020 17 1 0 0.255426 -1.741157 -1.724570 18 8 0 -0.053786 0.992918 0.156006 19 8 0 1.628265 -0.566118 1.312938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394760 0.000000 3 C 2.429179 1.404742 0.000000 4 C 2.798658 2.423601 1.402426 0.000000 5 C 2.418287 2.794433 2.431377 1.405060 0.000000 6 C 1.400617 2.423093 2.809541 2.428286 1.395097 7 H 3.998678 2.618841 2.143344 3.398702 4.552266 8 H 1.088874 2.154697 3.414263 3.887507 3.405219 9 H 2.153348 1.088661 2.163626 3.410977 3.882965 10 C 3.781231 2.494162 1.488741 2.523120 3.806697 11 C 4.297161 3.805519 2.523095 1.498775 2.504822 12 H 3.405063 3.884383 3.419321 2.167367 1.090173 13 H 2.162554 3.408918 3.897369 3.414301 2.156441 14 S 5.186724 4.057021 2.820067 3.161638 4.528676 15 H 4.811113 4.569292 3.417822 2.176082 2.653104 16 H 4.816418 4.271102 2.992583 2.158623 3.111308 17 H 4.235034 2.991550 2.125931 3.029091 4.269328 18 O 5.022617 4.258818 2.906391 2.429045 3.612094 19 O 5.559341 4.455652 3.494088 3.965399 5.180055 6 7 8 9 10 6 C 0.000000 7 H 4.792106 0.000000 8 H 2.161254 4.683581 0.000000 9 H 3.407630 2.393604 2.476730 0.000000 10 C 4.297466 1.112128 4.647651 2.693599 0.000000 11 C 3.791742 3.971797 5.386027 4.683788 2.949230 12 H 2.154000 5.510240 4.303959 4.972976 4.687595 13 H 1.087874 5.857253 2.491319 4.305370 5.385312 14 S 5.382072 2.390719 6.140923 4.380626 1.844195 15 H 4.029410 4.957596 5.878466 5.526631 3.993237 16 H 4.351126 4.293485 5.884435 5.079720 3.188208 17 H 4.755035 1.776089 5.053926 3.091149 1.105751 18 O 4.765287 3.603434 6.081736 4.942064 2.749129 19 O 5.868759 2.663540 6.408095 4.636023 2.667380 11 12 13 14 15 11 C 0.000000 12 H 2.706766 0.000000 13 H 4.660208 2.479435 0.000000 14 S 2.735730 5.129356 6.428234 0.000000 15 H 1.115202 2.422867 4.714550 3.568645 0.000000 16 H 1.107689 3.263482 5.201644 3.074103 1.841059 17 H 3.335810 5.114621 5.820686 2.457621 4.447629 18 O 1.415104 3.908763 5.696270 1.694529 1.952029 19 O 3.754506 5.805714 6.873008 1.470002 4.373436 16 17 18 19 16 H 0.000000 17 H 3.199016 0.000000 18 O 2.055912 3.332768 0.000000 19 O 4.354158 3.534382 2.568731 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.886149 -1.025440 -0.231553 2 6 0 1.622716 -1.498734 0.122121 3 6 0 0.562472 -0.602475 0.336371 4 6 0 0.784354 0.774298 0.187835 5 6 0 2.057624 1.245752 -0.173699 6 6 0 3.106964 0.349732 -0.379440 7 1 0 -0.893388 -2.174649 0.388004 8 1 0 3.704031 -1.727401 -0.386363 9 1 0 1.463933 -2.567640 0.254067 10 6 0 -0.760314 -1.136076 0.762819 11 6 0 -0.330045 1.756992 0.384693 12 1 0 2.224794 2.313739 -0.314889 13 1 0 4.089203 0.717812 -0.667868 14 16 0 -2.221891 -0.203257 0.134571 15 1 0 -0.165108 2.694161 -0.196844 16 1 0 -0.490519 1.962988 1.461164 17 1 0 -0.788661 -1.196199 1.866571 18 8 0 -1.553656 1.322307 -0.177752 19 8 0 -2.593037 -0.816681 -1.148732 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1160869 0.7190181 0.5894031 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 340.9691737959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.006420 0.000903 0.001782 Ang= 0.77 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.710289283453E-01 A.U. after 17 cycles NFock= 16 Conv=0.40D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000121822 0.000000590 -0.000579394 2 6 -0.002194823 -0.001920908 -0.000894957 3 6 0.003545209 0.000679235 -0.001005595 4 6 -0.004112968 0.000158096 0.002180848 5 6 0.000973397 -0.000860326 0.001346882 6 6 0.000819389 0.000215610 0.000404176 7 1 0.000001033 -0.001074474 -0.001882527 8 1 -0.000134594 -0.000050914 0.000473883 9 1 0.000170012 -0.000085624 0.001181335 10 6 0.000198677 0.000714294 0.002857748 11 6 -0.001866654 -0.002844727 0.000538071 12 1 0.000375309 -0.000326776 -0.000794663 13 1 -0.000253986 -0.000237459 -0.000377896 14 16 -0.002019135 -0.005422652 0.006123141 15 1 -0.001439200 0.000898275 -0.003780876 16 1 -0.001011339 0.002076623 0.000170522 17 1 0.002366306 0.002396894 0.000720033 18 8 0.009700441 0.003572318 0.002455792 19 8 -0.004995252 0.002111926 -0.009136523 ------------------------------------------------------------------- Cartesian Forces: Max 0.009700441 RMS 0.002678820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024506619 RMS 0.004023207 Search for a local minimum. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 18 19 20 21 DE= -3.95D-04 DEPred=-4.18D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 7.1352D-01 3.5552D-01 Trust test= 9.45D-01 RLast= 1.19D-01 DXMaxT set to 4.24D-01 ITU= 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00712 0.01670 0.01986 0.02094 Eigenvalues --- 0.02137 0.02156 0.02218 0.02291 0.02429 Eigenvalues --- 0.02737 0.05299 0.05956 0.08292 0.09509 Eigenvalues --- 0.11871 0.12853 0.14691 0.15978 0.15998 Eigenvalues --- 0.16001 0.16015 0.16910 0.19046 0.21105 Eigenvalues --- 0.22004 0.22416 0.23195 0.24414 0.24657 Eigenvalues --- 0.27438 0.30062 0.33258 0.33610 0.33665 Eigenvalues --- 0.33685 0.33720 0.34131 0.38953 0.39831 Eigenvalues --- 0.41330 0.42016 0.43048 0.44682 0.48468 Eigenvalues --- 0.49660 0.56057 0.60314 0.79528 1.50436 Eigenvalues --- 10.52365 RFO step: Lambda=-6.91723346D-04 EMin= 3.17692768D-03 Quartic linear search produced a step of -0.07467. Iteration 1 RMS(Cart)= 0.03867306 RMS(Int)= 0.00108010 Iteration 2 RMS(Cart)= 0.00154223 RMS(Int)= 0.00000980 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63571 0.00035 -0.00008 0.00116 0.00108 2.63679 R2 2.64678 0.00054 -0.00002 -0.00002 -0.00004 2.64675 R3 2.05767 0.00019 -0.00001 0.00009 0.00008 2.05776 R4 2.65458 0.00248 0.00025 -0.00206 -0.00182 2.65276 R5 2.05727 0.00011 -0.00001 0.00011 0.00011 2.05738 R6 2.65020 0.00081 0.00003 0.00130 0.00134 2.65154 R7 2.81331 0.00205 0.00015 -0.00300 -0.00285 2.81046 R8 2.65518 -0.00188 0.00009 0.00036 0.00045 2.65563 R9 2.83227 0.00014 0.00013 0.00251 0.00264 2.83492 R10 2.63635 0.00018 -0.00004 0.00097 0.00093 2.63728 R11 2.06013 -0.00051 -0.00002 -0.00030 -0.00031 2.05982 R12 2.05578 0.00017 0.00000 0.00001 0.00001 2.05579 R13 2.10162 0.00010 0.00009 -0.00296 -0.00287 2.09875 R14 2.08957 -0.00071 0.00040 -0.00155 -0.00115 2.08842 R15 2.10743 -0.00036 -0.00004 -0.00031 -0.00036 2.10707 R16 2.09323 0.00006 0.00016 0.00399 0.00415 2.09738 R17 2.67416 0.00216 -0.00011 0.00114 0.00103 2.67519 R18 3.20219 -0.00227 0.00093 -0.01425 -0.01332 3.18887 R19 2.77790 -0.01050 -0.00032 -0.00355 -0.00387 2.77403 A1 2.09758 0.00031 -0.00007 0.00073 0.00066 2.09824 A2 2.09174 0.00000 0.00008 -0.00057 -0.00049 2.09125 A3 2.09385 -0.00031 -0.00001 -0.00016 -0.00017 2.09368 A4 2.10118 -0.00080 0.00015 -0.00277 -0.00262 2.09856 A5 2.08982 0.00027 -0.00002 0.00088 0.00086 2.09068 A6 2.09195 0.00056 -0.00011 0.00195 0.00183 2.09378 A7 2.08379 -0.00103 -0.00010 0.00327 0.00317 2.08696 A8 2.07788 0.00411 -0.00022 0.00581 0.00559 2.08347 A9 2.12091 -0.00305 0.00034 -0.00915 -0.00880 2.11211 A10 2.09443 0.00180 -0.00013 -0.00090 -0.00103 2.09339 A11 2.10845 -0.00961 0.00058 -0.00335 -0.00277 2.10568 A12 2.08013 0.00782 -0.00044 0.00436 0.00392 2.08405 A13 2.09908 -0.00087 0.00019 -0.00176 -0.00157 2.09751 A14 2.09555 0.00011 -0.00014 0.00125 0.00112 2.09666 A15 2.08835 0.00079 -0.00004 0.00056 0.00052 2.08887 A16 2.09029 0.00059 -0.00004 0.00142 0.00138 2.09167 A17 2.09733 -0.00050 -0.00002 -0.00053 -0.00055 2.09678 A18 2.09546 -0.00009 0.00007 -0.00089 -0.00082 2.09463 A19 1.92250 0.00036 -0.00019 0.00044 0.00024 1.92274 A20 1.90519 0.00448 0.00150 -0.01190 -0.01041 1.89478 A21 1.85727 -0.00128 -0.00068 0.00152 0.00083 1.85810 A22 1.95253 0.00453 0.00017 -0.00103 -0.00089 1.95164 A23 1.93617 0.00237 0.00040 -0.00927 -0.00890 1.92727 A24 1.97068 -0.01384 0.00040 0.00294 0.00331 1.97400 A25 1.95187 -0.00342 -0.00159 0.00839 0.00682 1.95868 A26 1.75053 0.00819 0.00034 0.01131 0.01164 1.76216 A27 1.89453 0.00216 0.00023 -0.01048 -0.01027 1.88426 A28 1.89056 -0.00213 -0.00151 0.02508 0.02357 1.91413 A29 2.14632 -0.02451 -0.00081 0.02926 0.02845 2.17477 D1 -0.00287 -0.00008 0.00008 0.00199 0.00207 -0.00079 D2 -3.12085 -0.00133 -0.00085 -0.00099 -0.00185 -3.12270 D3 3.13157 0.00053 0.00027 0.00294 0.00320 3.13477 D4 0.01359 -0.00071 -0.00067 -0.00005 -0.00072 0.01287 D5 -0.00172 0.00034 0.00000 0.00096 0.00096 -0.00075 D6 -3.12775 -0.00005 -0.00052 0.00104 0.00051 -3.12724 D7 -3.13615 -0.00028 -0.00018 0.00002 -0.00016 -3.13631 D8 0.02100 -0.00067 -0.00071 0.00010 -0.00061 0.02039 D9 0.00306 -0.00066 -0.00019 -0.00472 -0.00492 -0.00186 D10 -3.10166 -0.00175 -0.00097 -0.00273 -0.00371 -3.10537 D11 3.12101 0.00058 0.00075 -0.00175 -0.00100 3.12001 D12 0.01629 -0.00051 -0.00003 0.00024 0.00021 0.01650 D13 0.00130 0.00116 0.00021 0.00452 0.00474 0.00604 D14 3.12235 0.00172 0.00188 0.01090 0.01276 3.13511 D15 3.10508 0.00243 0.00100 0.00282 0.00382 3.10890 D16 -0.05706 0.00299 0.00267 0.00919 0.01185 -0.04521 D17 -0.48968 0.00214 -0.00223 0.06751 0.06527 -0.42441 D18 1.54357 0.00341 -0.00228 0.06265 0.06037 1.60394 D19 2.68960 0.00098 -0.00302 0.06926 0.06624 2.75583 D20 -1.56034 0.00225 -0.00307 0.06440 0.06134 -1.49900 D21 -0.00588 -0.00091 -0.00012 -0.00161 -0.00173 -0.00762 D22 3.11369 0.00013 0.00073 0.00163 0.00238 3.11606 D23 -3.12727 -0.00127 -0.00177 -0.00780 -0.00958 -3.13685 D24 -0.00769 -0.00022 -0.00091 -0.00455 -0.00547 -0.01317 D25 -2.67766 0.00027 -0.00226 -0.01654 -0.01880 -2.69646 D26 1.41275 -0.00049 -0.00060 -0.01969 -0.02029 1.39246 D27 -0.71837 0.00487 -0.00148 -0.00133 -0.00282 -0.72118 D28 0.44356 0.00076 -0.00060 -0.01028 -0.01087 0.43268 D29 -1.74922 0.00001 0.00106 -0.01343 -0.01236 -1.76158 D30 2.40285 0.00537 0.00018 0.00494 0.00511 2.40796 D31 0.00608 0.00016 0.00002 -0.00114 -0.00113 0.00496 D32 3.13214 0.00055 0.00054 -0.00122 -0.00068 3.13146 D33 -3.11358 -0.00087 -0.00083 -0.00439 -0.00523 -3.11880 D34 0.01247 -0.00049 -0.00031 -0.00446 -0.00477 0.00770 D35 0.89266 -0.00455 0.00144 -0.06343 -0.06200 0.83066 D36 2.97309 -0.00059 0.00202 -0.05670 -0.05464 2.91845 D37 -1.26166 0.00027 0.00048 -0.04593 -0.04547 -1.30714 D38 -2.28623 0.00372 -0.00150 0.10191 0.10041 -2.18582 Item Value Threshold Converged? Maximum Force 0.024507 0.000450 NO RMS Force 0.004023 0.000300 NO Maximum Displacement 0.149728 0.001800 NO RMS Displacement 0.038457 0.001200 NO Predicted change in Energy=-3.639983D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.339814 -2.798193 0.244267 2 6 0 -1.974393 -2.801678 -0.043071 3 6 0 -1.300623 -1.594957 -0.288956 4 6 0 -2.009520 -0.384824 -0.246189 5 6 0 -3.383538 -0.386844 0.048663 6 6 0 -4.047453 -1.590382 0.290279 7 1 0 0.614294 -2.551764 -0.247784 8 1 0 -3.856979 -3.738756 0.427628 9 1 0 -1.434918 -3.745941 -0.094451 10 6 0 0.144531 -1.624542 -0.638981 11 6 0 -1.311881 0.919373 -0.496970 12 1 0 -3.932184 0.553262 0.106151 13 1 0 -5.109131 -1.588078 0.527581 14 16 0 1.139278 -0.208995 0.035584 15 1 0 -1.836780 1.771425 -0.005296 16 1 0 -1.175637 1.082550 -1.586309 17 1 0 0.239245 -1.665682 -1.739291 18 8 0 -0.039280 0.995881 0.118414 19 8 0 1.549032 -0.593506 1.391734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395332 0.000000 3 C 2.427015 1.403781 0.000000 4 C 2.799031 2.425628 1.403134 0.000000 5 C 2.419664 2.797414 2.431473 1.405300 0.000000 6 C 1.400598 2.424033 2.807243 2.427826 1.395588 7 H 3.992220 2.608767 2.141047 3.402945 4.556032 8 H 1.088917 2.154948 3.412378 3.887929 3.406329 9 H 2.154434 1.088717 2.163931 3.413253 3.886017 10 C 3.781302 2.496116 1.487233 2.516172 3.801581 11 C 4.299097 3.806726 2.522945 1.500174 2.509119 12 H 3.406204 3.887265 3.419951 2.168130 1.090007 13 H 2.162204 3.409553 3.895063 3.413814 2.156385 14 S 5.177814 4.052547 2.824772 3.166266 4.526330 15 H 4.816928 4.575328 3.420593 2.176529 2.655842 16 H 4.805708 4.255210 2.977883 2.155103 3.115618 17 H 4.245792 3.011286 2.116523 2.987791 4.237542 18 O 5.030344 4.265230 2.910219 2.433336 3.619510 19 O 5.484355 4.398774 3.456611 3.922962 5.116326 6 7 8 9 10 6 C 0.000000 7 H 4.790163 0.000000 8 H 2.161170 4.675191 0.000000 9 H 3.408781 2.376729 2.477699 0.000000 10 C 4.293882 1.110610 4.649692 2.700278 0.000000 11 C 3.794995 3.977567 5.388002 4.684262 2.934758 12 H 2.154623 5.516967 4.304698 4.975914 4.681629 13 H 1.087877 5.855551 2.490641 4.306174 5.381743 14 S 5.373573 2.417535 6.129885 4.376457 1.856969 15 H 4.034376 4.975593 5.884787 5.532699 3.982429 16 H 4.348963 4.266584 5.872863 5.060354 3.157312 17 H 4.743481 1.774936 5.076635 3.136208 1.105145 18 O 4.773232 3.625886 6.089928 4.947523 2.733871 19 O 5.790304 2.719656 6.328274 4.588088 2.675717 11 12 13 14 15 11 C 0.000000 12 H 2.713628 0.000000 13 H 4.664346 2.479545 0.000000 14 S 2.750456 5.128912 6.417675 0.000000 15 H 1.115013 2.426326 4.720010 3.575004 0.000000 16 H 1.109886 3.277669 5.203187 3.107645 1.846960 17 H 3.260654 5.072494 5.809463 2.466207 4.373822 18 O 1.415650 3.918004 5.705054 1.687479 1.961575 19 O 3.747109 5.745566 6.787273 1.467954 4.359852 16 17 18 19 16 H 0.000000 17 H 3.094846 0.000000 18 O 2.050585 3.257693 0.000000 19 O 4.370552 3.559272 2.582679 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.877016 -1.023618 -0.226758 2 6 0 1.618854 -1.494045 0.150967 3 6 0 0.561009 -0.594923 0.358678 4 6 0 0.777348 0.780663 0.186207 5 6 0 2.045234 1.248419 -0.199198 6 6 0 3.092910 0.349072 -0.402217 7 1 0 -0.872878 -2.177582 0.511128 8 1 0 3.694412 -1.726585 -0.379867 9 1 0 1.463445 -2.560898 0.302556 10 6 0 -0.759446 -1.112836 0.805922 11 6 0 -0.338083 1.762121 0.393753 12 1 0 2.210461 2.314183 -0.357199 13 1 0 4.070815 0.713255 -0.709708 14 16 0 -2.226734 -0.216373 0.104672 15 1 0 -0.179163 2.699436 -0.188861 16 1 0 -0.483366 1.960147 1.476124 17 1 0 -0.791132 -1.088591 1.910346 18 8 0 -1.573060 1.320190 -0.138782 19 8 0 -2.518678 -0.840254 -1.191642 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0900177 0.7233549 0.5944999 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1221300528 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.003891 0.001637 -0.002000 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.715411496115E-01 A.U. after 16 cycles NFock= 15 Conv=0.57D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052463 0.000006431 -0.000589133 2 6 -0.002846533 -0.001936671 -0.000238680 3 6 0.003561564 0.002059771 -0.000213503 4 6 -0.004545104 0.000627801 0.002386312 5 6 0.001618731 -0.001091492 0.001012744 6 6 0.000904482 0.000339097 0.000422458 7 1 0.001017691 0.000424511 -0.001302934 8 1 -0.000140903 -0.000023203 0.000399780 9 1 0.000113232 0.000029669 0.001119632 10 6 0.002106849 0.001817368 0.002054468 11 6 -0.002532392 -0.005236915 -0.000136283 12 1 0.000440301 -0.000322052 -0.000650387 13 1 -0.000262858 -0.000238636 -0.000382454 14 16 -0.006759785 -0.010027707 0.004667981 15 1 -0.000391013 0.000597630 -0.003784624 16 1 -0.001237444 0.002579632 0.000966312 17 1 0.003372426 0.002364026 0.000448693 18 8 0.009876545 0.005749152 0.002801522 19 8 -0.004348251 0.002281587 -0.008981905 ------------------------------------------------------------------- Cartesian Forces: Max 0.010027707 RMS 0.003149750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042774165 RMS 0.007323269 Search for a local minimum. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 DE= -5.12D-04 DEPred=-3.64D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 7.1352D-01 5.9203D-01 Trust test= 1.41D+00 RLast= 1.97D-01 DXMaxT set to 5.92D-01 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00805 0.01655 0.01982 0.02066 Eigenvalues --- 0.02130 0.02155 0.02189 0.02289 0.02454 Eigenvalues --- 0.02741 0.05188 0.05705 0.08306 0.09304 Eigenvalues --- 0.11923 0.12864 0.14740 0.15985 0.15999 Eigenvalues --- 0.16003 0.16014 0.16976 0.19560 0.21320 Eigenvalues --- 0.22004 0.22370 0.23124 0.24490 0.24763 Eigenvalues --- 0.27579 0.29886 0.33461 0.33626 0.33670 Eigenvalues --- 0.33685 0.33727 0.34704 0.38953 0.39725 Eigenvalues --- 0.41352 0.41641 0.43016 0.44699 0.48150 Eigenvalues --- 0.49613 0.51802 0.56985 0.80814 1.70580 Eigenvalues --- 10.44541 RFO step: Lambda=-1.13662230D-03 EMin= 4.30126386D-03 Quartic linear search produced a step of 0.38225. Iteration 1 RMS(Cart)= 0.04529401 RMS(Int)= 0.00135662 Iteration 2 RMS(Cart)= 0.00159396 RMS(Int)= 0.00002260 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00002258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63679 0.00098 0.00041 0.00092 0.00133 2.63813 R2 2.64675 0.00160 -0.00001 -0.00024 -0.00026 2.64649 R3 2.05776 0.00015 0.00003 0.00037 0.00040 2.05816 R4 2.65276 0.00247 -0.00069 -0.00095 -0.00164 2.65112 R5 2.05738 -0.00002 0.00004 0.00017 0.00021 2.05759 R6 2.65154 -0.00208 0.00051 0.00344 0.00395 2.65549 R7 2.81046 0.00594 -0.00109 -0.00516 -0.00625 2.80422 R8 2.65563 -0.00349 0.00017 -0.00095 -0.00077 2.65486 R9 2.83492 -0.00529 0.00101 0.00589 0.00690 2.84182 R10 2.63728 0.00028 0.00036 0.00058 0.00093 2.63821 R11 2.05982 -0.00053 -0.00012 -0.00064 -0.00076 2.05906 R12 2.05579 0.00017 0.00000 0.00038 0.00038 2.05617 R13 2.09875 -0.00038 -0.00110 -0.00473 -0.00583 2.09292 R14 2.08842 -0.00025 -0.00044 -0.00011 -0.00054 2.08788 R15 2.10707 -0.00103 -0.00014 -0.00358 -0.00371 2.10336 R16 2.09738 -0.00072 0.00159 0.00587 0.00746 2.10484 R17 2.67519 -0.00187 0.00039 0.01192 0.01231 2.68750 R18 3.18887 -0.00202 -0.00509 -0.01362 -0.01871 3.17016 R19 2.77403 -0.01011 -0.00148 -0.01028 -0.01176 2.76227 A1 2.09824 0.00077 0.00025 0.00062 0.00087 2.09911 A2 2.09125 -0.00022 -0.00019 -0.00002 -0.00020 2.09104 A3 2.09368 -0.00055 -0.00006 -0.00060 -0.00067 2.09301 A4 2.09856 -0.00173 -0.00100 -0.00248 -0.00349 2.09507 A5 2.09068 0.00075 0.00033 0.00085 0.00117 2.09185 A6 2.09378 0.00100 0.00070 0.00169 0.00239 2.09617 A7 2.08696 -0.00180 0.00121 0.00235 0.00355 2.09052 A8 2.08347 0.00919 0.00214 0.00569 0.00781 2.09129 A9 2.11211 -0.00732 -0.00336 -0.00831 -0.01169 2.10042 A10 2.09339 0.00514 -0.00039 -0.00086 -0.00126 2.09214 A11 2.10568 -0.02152 -0.00106 -0.00587 -0.00695 2.09873 A12 2.08405 0.01637 0.00150 0.00676 0.00825 2.09230 A13 2.09751 -0.00287 -0.00060 -0.00131 -0.00192 2.09560 A14 2.09666 0.00108 0.00043 0.00020 0.00063 2.09729 A15 2.08887 0.00181 0.00020 0.00115 0.00134 2.09021 A16 2.09167 0.00048 0.00053 0.00173 0.00226 2.09393 A17 2.09678 -0.00045 -0.00021 -0.00124 -0.00144 2.09534 A18 2.09463 -0.00003 -0.00031 -0.00050 -0.00081 2.09382 A19 1.92274 0.00243 0.00009 0.00952 0.00962 1.93235 A20 1.89478 0.00628 -0.00398 -0.01412 -0.01808 1.87669 A21 1.85810 -0.00161 0.00032 -0.00213 -0.00179 1.85631 A22 1.95164 0.00977 -0.00034 0.00185 0.00142 1.95306 A23 1.92727 0.00518 -0.00340 -0.00739 -0.01086 1.91642 A24 1.97400 -0.03045 0.00127 -0.00136 -0.00017 1.97382 A25 1.95868 -0.00474 0.00261 -0.00429 -0.00168 1.95701 A26 1.76216 0.01381 0.00445 0.01649 0.02089 1.78306 A27 1.88426 0.00594 -0.00393 -0.00372 -0.00771 1.87655 A28 1.91413 -0.00242 0.00901 0.02257 0.03158 1.94571 A29 2.17477 -0.04277 0.01087 0.00555 0.01642 2.19119 D1 -0.00079 -0.00035 0.00079 0.00230 0.00311 0.00232 D2 -3.12270 -0.00160 -0.00071 -0.00087 -0.00156 -3.12426 D3 3.13477 0.00044 0.00122 0.00128 0.00251 3.13728 D4 0.01287 -0.00080 -0.00027 -0.00189 -0.00216 0.01071 D5 -0.00075 0.00043 0.00037 -0.00421 -0.00385 -0.00460 D6 -3.12724 0.00016 0.00020 -0.00403 -0.00384 -3.13108 D7 -3.13631 -0.00036 -0.00006 -0.00319 -0.00325 -3.13956 D8 0.02039 -0.00064 -0.00023 -0.00300 -0.00324 0.01715 D9 -0.00186 -0.00057 -0.00188 0.00370 0.00181 -0.00005 D10 -3.10537 -0.00234 -0.00142 0.01216 0.01078 -3.09459 D11 3.12001 0.00068 -0.00038 0.00687 0.00647 3.12648 D12 0.01650 -0.00109 0.00008 0.01532 0.01544 0.03195 D13 0.00604 0.00143 0.00181 -0.00778 -0.00597 0.00006 D14 3.13511 0.00108 0.00488 -0.00515 -0.00031 3.13480 D15 3.10890 0.00360 0.00146 -0.01606 -0.01455 3.09435 D16 -0.04521 0.00325 0.00453 -0.01343 -0.00889 -0.05410 D17 -0.42441 0.00098 0.02495 0.06307 0.08805 -0.33636 D18 1.60394 0.00400 0.02308 0.05768 0.08076 1.68470 D19 2.75583 -0.00095 0.02532 0.07141 0.09672 2.85256 D20 -1.49900 0.00207 0.02345 0.06602 0.08944 -1.40956 D21 -0.00762 -0.00135 -0.00066 0.00593 0.00527 -0.00235 D22 3.11606 -0.00031 0.00091 0.00840 0.00931 3.12538 D23 -3.13685 -0.00073 -0.00366 0.00342 -0.00026 -3.13711 D24 -0.01317 0.00031 -0.00209 0.00590 0.00379 -0.00938 D25 -2.69646 0.00355 -0.00719 -0.01088 -0.01807 -2.71453 D26 1.39246 -0.00147 -0.00775 -0.00101 -0.00875 1.38371 D27 -0.72118 0.00821 -0.00108 0.01007 0.00898 -0.71221 D28 0.43268 0.00313 -0.00416 -0.00832 -0.01248 0.42020 D29 -1.76158 -0.00190 -0.00473 0.00155 -0.00316 -1.76474 D30 2.40796 0.00779 0.00195 0.01263 0.01457 2.42252 D31 0.00496 0.00040 -0.00043 0.00010 -0.00035 0.00461 D32 3.13146 0.00067 -0.00026 -0.00010 -0.00036 3.13110 D33 -3.11880 -0.00062 -0.00200 -0.00236 -0.00437 -3.12317 D34 0.00770 -0.00035 -0.00183 -0.00255 -0.00438 0.00332 D35 0.83066 -0.00841 -0.02370 -0.04022 -0.06396 0.76671 D36 2.91845 -0.00272 -0.02089 -0.02877 -0.04958 2.86886 D37 -1.30714 0.00077 -0.01738 -0.02730 -0.04472 -1.35186 D38 -2.18582 0.00353 0.03838 0.05730 0.09568 -2.09014 Item Value Threshold Converged? Maximum Force 0.042774 0.000450 NO RMS Force 0.007323 0.000300 NO Maximum Displacement 0.194769 0.001800 NO RMS Displacement 0.044989 0.001200 NO Predicted change in Energy=-7.307620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.327350 -2.798059 0.263949 2 6 0 -1.961815 -2.801089 -0.026269 3 6 0 -1.295635 -1.593328 -0.282553 4 6 0 -2.007476 -0.382290 -0.246050 5 6 0 -3.381515 -0.386877 0.046718 6 6 0 -4.039120 -1.592442 0.298139 7 1 0 0.614205 -2.562634 -0.348211 8 1 0 -3.841615 -3.738241 0.458350 9 1 0 -1.418449 -3.743767 -0.067012 10 6 0 0.142205 -1.607020 -0.649256 11 6 0 -1.302167 0.919286 -0.510494 12 1 0 -3.935000 0.550631 0.091177 13 1 0 -5.101250 -1.593204 0.534346 14 16 0 1.129945 -0.234353 0.093449 15 1 0 -1.829543 1.780038 -0.041604 16 1 0 -1.165015 1.058144 -1.607094 17 1 0 0.204921 -1.562614 -1.751438 18 8 0 -0.016833 0.990052 0.094039 19 8 0 1.465756 -0.653882 1.452818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396038 0.000000 3 C 2.424440 1.402913 0.000000 4 C 2.799661 2.429193 1.405227 0.000000 5 C 2.421553 2.801659 2.432044 1.404890 0.000000 6 C 1.400463 2.425132 2.804267 2.426558 1.396081 7 H 3.995751 2.606988 2.142745 3.411385 4.566801 8 H 1.089129 2.155634 3.410514 3.888785 3.407751 9 H 2.155877 1.088829 2.164701 3.417387 3.890408 10 C 3.780255 2.498162 1.483928 2.506724 3.793380 11 C 4.303461 3.809304 2.522940 1.503825 2.517982 12 H 3.407757 3.891179 3.420889 2.167812 1.089607 13 H 2.161367 3.410180 3.892304 3.412736 2.156500 14 S 5.144816 4.020130 2.805642 3.159201 4.514279 15 H 4.826568 4.583062 3.423845 2.179248 2.666822 16 H 4.800708 4.245890 2.966778 2.153377 3.120265 17 H 4.250300 3.033937 2.100056 2.924733 4.180700 18 O 5.033704 4.262650 2.907062 2.441648 3.635830 19 O 5.383751 4.306558 3.394017 3.875985 5.054151 6 7 8 9 10 6 C 0.000000 7 H 4.797132 0.000000 8 H 2.160816 4.678347 0.000000 9 H 3.410198 2.367664 2.479470 0.000000 10 C 4.287335 1.107524 4.651851 2.709306 0.000000 11 C 3.801785 3.977761 5.392588 4.685538 2.913364 12 H 2.155559 5.529986 4.305572 4.979950 4.671969 13 H 1.088079 5.863884 2.488702 4.306922 5.375400 14 S 5.348414 2.425272 6.093176 4.340051 1.847012 15 H 4.046144 4.992466 5.894895 5.539140 3.966005 16 H 4.349252 4.226162 5.868181 5.049201 3.119195 17 H 4.713124 1.771045 5.098134 3.198445 1.104858 18 O 4.784321 3.635296 6.092490 4.939586 2.706024 19 O 5.702441 2.759018 6.218555 4.491761 2.660634 11 12 13 14 15 11 C 0.000000 12 H 2.725751 0.000000 13 H 4.673042 2.480437 0.000000 14 S 2.758767 5.125414 6.392859 0.000000 15 H 1.113049 2.441725 4.734400 3.582538 0.000000 16 H 1.113833 3.288542 5.206665 3.135161 1.847563 17 H 3.157703 4.999998 5.777646 2.454293 4.270352 18 O 1.422165 3.942731 5.719998 1.677578 1.982018 19 O 3.740434 5.698515 6.697125 1.461731 4.360764 16 17 18 19 16 H 0.000000 17 H 2.960732 0.000000 18 O 2.053488 3.157700 0.000000 19 O 4.383497 3.561285 2.597473 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.856059 -1.032217 -0.218801 2 6 0 1.598159 -1.491169 0.176133 3 6 0 0.549789 -0.580882 0.377288 4 6 0 0.770744 0.792764 0.179959 5 6 0 2.039222 1.247408 -0.217507 6 6 0 3.079013 0.336628 -0.413353 7 1 0 -0.872822 -2.155169 0.675878 8 1 0 3.668350 -1.741816 -0.369984 9 1 0 1.436665 -2.555237 0.341142 10 6 0 -0.768386 -1.067185 0.854747 11 6 0 -0.347800 1.776980 0.384088 12 1 0 2.211860 2.309889 -0.386543 13 1 0 4.058126 0.689566 -0.730667 14 16 0 -2.217075 -0.228197 0.074456 15 1 0 -0.189036 2.712474 -0.197740 16 1 0 -0.480784 1.976822 1.471747 17 1 0 -0.797538 -0.927745 1.950383 18 8 0 -1.594691 1.317184 -0.122275 19 8 0 -2.433113 -0.886133 -1.212830 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0670795 0.7325259 0.6019684 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.5854299089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.008159 0.002251 -0.001214 Ang= 0.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.724728725703E-01 A.U. after 17 cycles NFock= 16 Conv=0.72D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000124445 0.000003251 -0.000605357 2 6 -0.003328910 -0.001545145 0.000382361 3 6 0.000933674 0.002736248 0.000957369 4 6 -0.003291236 0.001588956 0.002488234 5 6 0.002565645 -0.000952209 0.000787355 6 6 0.000744059 0.000232044 0.000505976 7 1 0.001737097 0.000214599 -0.000211983 8 1 -0.000067533 0.000047918 0.000333049 9 1 0.000038155 0.000219929 0.000961304 10 6 0.001157799 -0.000128633 -0.001716644 11 6 -0.001881791 -0.008514895 -0.000714941 12 1 0.000401457 -0.000236016 -0.000409772 13 1 -0.000209026 -0.000184859 -0.000393775 14 16 -0.005267854 -0.008431115 0.001809188 15 1 0.001128242 0.000276967 -0.002880629 16 1 -0.000841164 0.002847938 0.002820834 17 1 0.004562246 0.001788152 -0.000996777 18 8 0.004336795 0.008299680 0.001018447 19 8 -0.002842101 0.001737190 -0.004134241 ------------------------------------------------------------------- Cartesian Forces: Max 0.008514895 RMS 0.002675173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.031074472 RMS 0.005105648 Search for a local minimum. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 23 DE= -9.32D-04 DEPred=-7.31D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 9.9567D-01 7.0155D-01 Trust test= 1.28D+00 RLast= 2.34D-01 DXMaxT set to 7.02D-01 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00282 0.00802 0.01707 0.01982 0.02062 Eigenvalues --- 0.02128 0.02156 0.02191 0.02289 0.02585 Eigenvalues --- 0.02876 0.05339 0.05931 0.08328 0.09751 Eigenvalues --- 0.11989 0.12975 0.14820 0.15986 0.15999 Eigenvalues --- 0.16005 0.16014 0.17102 0.20584 0.21998 Eigenvalues --- 0.22092 0.22538 0.23058 0.24563 0.24833 Eigenvalues --- 0.27791 0.31233 0.33427 0.33642 0.33682 Eigenvalues --- 0.33688 0.33805 0.35491 0.38933 0.40254 Eigenvalues --- 0.41142 0.41465 0.43788 0.45263 0.46556 Eigenvalues --- 0.49159 0.49824 0.58912 0.92928 1.67943 Eigenvalues --- 8.36867 RFO step: Lambda=-1.49401457D-03 EMin= 2.82107603D-03 Quartic linear search produced a step of 0.95966. Iteration 1 RMS(Cart)= 0.09892344 RMS(Int)= 0.01225856 Iteration 2 RMS(Cart)= 0.02103339 RMS(Int)= 0.00098040 Iteration 3 RMS(Cart)= 0.00111988 RMS(Int)= 0.00003611 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00003609 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63813 0.00022 0.00128 0.00132 0.00260 2.64073 R2 2.64649 0.00045 -0.00025 -0.00088 -0.00113 2.64536 R3 2.05816 0.00005 0.00038 0.00017 0.00056 2.05872 R4 2.65112 0.00271 -0.00157 -0.00212 -0.00369 2.64743 R5 2.05759 -0.00021 0.00020 -0.00054 -0.00034 2.05725 R6 2.65549 -0.00069 0.00380 0.00070 0.00450 2.65999 R7 2.80422 0.00793 -0.00599 0.00007 -0.00593 2.79829 R8 2.65486 -0.00365 -0.00074 -0.00274 -0.00349 2.65137 R9 2.84182 -0.00543 0.00662 -0.01028 -0.00365 2.83817 R10 2.63821 -0.00015 0.00089 0.00113 0.00202 2.64023 R11 2.05906 -0.00042 -0.00073 -0.00002 -0.00074 2.05831 R12 2.05617 0.00012 0.00037 0.00039 0.00076 2.05693 R13 2.09292 0.00050 -0.00559 -0.00359 -0.00918 2.08374 R14 2.08788 0.00133 -0.00052 -0.00012 -0.00064 2.08724 R15 2.10336 -0.00153 -0.00356 -0.00304 -0.00660 2.09675 R16 2.10484 -0.00253 0.00716 -0.00321 0.00395 2.10879 R17 2.68750 -0.00389 0.01182 0.00578 0.01760 2.70510 R18 3.17016 -0.00066 -0.01796 -0.01245 -0.03040 3.13976 R19 2.76227 -0.00500 -0.01128 0.00021 -0.01108 2.75120 A1 2.09911 0.00037 0.00083 -0.00034 0.00048 2.09959 A2 2.09104 -0.00006 -0.00020 -0.00015 -0.00034 2.09071 A3 2.09301 -0.00031 -0.00064 0.00047 -0.00016 2.09285 A4 2.09507 -0.00048 -0.00335 -0.00058 -0.00394 2.09113 A5 2.09185 0.00017 0.00112 0.00049 0.00161 2.09346 A6 2.09617 0.00032 0.00229 0.00003 0.00232 2.09849 A7 2.09052 -0.00247 0.00341 0.00105 0.00442 2.09494 A8 2.09129 0.00573 0.00750 0.00707 0.01455 2.10583 A9 2.10042 -0.00322 -0.01122 -0.00819 -0.01942 2.08100 A10 2.09214 0.00370 -0.00121 -0.00043 -0.00166 2.09047 A11 2.09873 -0.01322 -0.00666 0.00335 -0.00332 2.09542 A12 2.09230 0.00952 0.00792 -0.00299 0.00493 2.09723 A13 2.09560 -0.00127 -0.00184 0.00023 -0.00162 2.09398 A14 2.09729 0.00032 0.00060 0.00027 0.00087 2.09816 A15 2.09021 0.00095 0.00129 -0.00056 0.00073 2.09095 A16 2.09393 0.00015 0.00217 0.00005 0.00220 2.09613 A17 2.09534 -0.00022 -0.00139 0.00043 -0.00095 2.09439 A18 2.09382 0.00007 -0.00078 -0.00053 -0.00130 2.09252 A19 1.93235 0.00260 0.00923 0.01285 0.02205 1.95440 A20 1.87669 0.00835 -0.01736 0.01243 -0.00495 1.87175 A21 1.85631 -0.00199 -0.00172 0.01176 0.00999 1.86630 A22 1.95306 0.00792 0.00137 -0.00187 -0.00062 1.95245 A23 1.91642 0.00404 -0.01042 0.00739 -0.00305 1.91337 A24 1.97382 -0.02011 -0.00017 0.01237 0.01214 1.98596 A25 1.95701 -0.00390 -0.00161 0.00442 0.00281 1.95982 A26 1.78306 0.00697 0.02005 -0.01609 0.00388 1.78694 A27 1.87655 0.00447 -0.00740 -0.00760 -0.01503 1.86152 A28 1.94571 -0.00410 0.03031 0.02834 0.05865 2.00436 A29 2.19119 -0.03107 0.01576 0.03342 0.04918 2.24036 D1 0.00232 -0.00022 0.00298 -0.00196 0.00105 0.00337 D2 -3.12426 -0.00092 -0.00149 0.00286 0.00142 -3.12284 D3 3.13728 0.00023 0.00240 -0.00378 -0.00137 3.13591 D4 0.01071 -0.00047 -0.00207 0.00104 -0.00101 0.00970 D5 -0.00460 0.00013 -0.00369 -0.00312 -0.00682 -0.01142 D6 -3.13108 -0.00003 -0.00369 0.00018 -0.00354 -3.13461 D7 -3.13956 -0.00032 -0.00312 -0.00130 -0.00439 3.13923 D8 0.01715 -0.00048 -0.00311 0.00200 -0.00111 0.01604 D9 -0.00005 -0.00005 0.00174 0.00844 0.01016 0.01011 D10 -3.09459 -0.00101 0.01035 0.01022 0.02070 -3.07389 D11 3.12648 0.00064 0.00621 0.00361 0.00979 3.13627 D12 0.03195 -0.00032 0.01482 0.00540 0.02033 0.05228 D13 0.00006 0.00042 -0.00573 -0.00985 -0.01561 -0.01554 D14 3.13480 0.00022 -0.00030 -0.02106 -0.02141 3.11338 D15 3.09435 0.00162 -0.01397 -0.01123 -0.02508 3.06927 D16 -0.05410 0.00143 -0.00853 -0.02243 -0.03089 -0.08499 D17 -0.33636 -0.00063 0.08449 0.08756 0.17206 -0.16430 D18 1.68470 0.00316 0.07750 0.11559 0.19314 1.87785 D19 2.85256 -0.00162 0.09282 0.08910 0.18188 3.03443 D20 -1.40956 0.00217 0.08583 0.11713 0.20296 -1.20660 D21 -0.00235 -0.00050 0.00506 0.00481 0.00987 0.00752 D22 3.12538 -0.00002 0.00894 -0.00042 0.00850 3.13387 D23 -3.13711 -0.00022 -0.00025 0.01595 0.01571 -3.12140 D24 -0.00938 0.00026 0.00363 0.01072 0.01434 0.00496 D25 -2.71453 0.00195 -0.01734 0.03168 0.01434 -2.70019 D26 1.38371 -0.00174 -0.00840 0.02178 0.01340 1.39711 D27 -0.71221 0.00307 0.00861 0.01807 0.02669 -0.68552 D28 0.42020 0.00173 -0.01197 0.02048 0.00849 0.42869 D29 -1.76474 -0.00196 -0.00303 0.01058 0.00755 -1.75719 D30 2.42252 0.00285 0.01398 0.00687 0.02084 2.44336 D31 0.00461 0.00023 -0.00034 0.00168 0.00130 0.00591 D32 3.13110 0.00038 -0.00035 -0.00161 -0.00197 3.12912 D33 -3.12317 -0.00025 -0.00419 0.00689 0.00267 -3.12051 D34 0.00332 -0.00009 -0.00421 0.00360 -0.00061 0.00271 D35 0.76671 -0.00636 -0.06138 -0.14494 -0.20639 0.56032 D36 2.86886 -0.00262 -0.04758 -0.15098 -0.19848 2.67038 D37 -1.35186 -0.00186 -0.04291 -0.15677 -0.19969 -1.55155 D38 -2.09014 0.00260 0.09182 0.20930 0.30112 -1.78903 Item Value Threshold Converged? Maximum Force 0.031074 0.000450 NO RMS Force 0.005106 0.000300 NO Maximum Displacement 0.483315 0.001800 NO RMS Displacement 0.106434 0.001200 NO Predicted change in Energy=-9.294550D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.301044 -2.795356 0.313502 2 6 0 -1.938998 -2.805814 0.001273 3 6 0 -1.283408 -1.604035 -0.296409 4 6 0 -1.993156 -0.388779 -0.268748 5 6 0 -3.361957 -0.388181 0.039343 6 6 0 -4.013470 -1.590401 0.326104 7 1 0 0.605557 -2.592838 -0.587824 8 1 0 -3.811650 -3.730746 0.539724 9 1 0 -1.394463 -3.748151 -0.023962 10 6 0 0.137641 -1.602225 -0.712773 11 6 0 -1.282890 0.903835 -0.552214 12 1 0 -3.916559 0.548767 0.069823 13 1 0 -5.072791 -1.587071 0.576341 14 16 0 1.116915 -0.256233 0.258418 15 1 0 -1.793234 1.768131 -0.079295 16 1 0 -1.165227 1.033018 -1.654373 17 1 0 0.162296 -1.368669 -1.792036 18 8 0 0.030690 0.976625 0.012001 19 8 0 1.209997 -0.723529 1.634109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397414 0.000000 3 C 2.421176 1.400959 0.000000 4 C 2.800215 2.432674 1.407606 0.000000 5 C 2.423503 2.805567 2.431336 1.403045 0.000000 6 C 1.399867 2.426144 2.800169 2.424750 1.397152 7 H 4.014341 2.620526 2.151939 3.422426 4.582031 8 H 1.089425 2.156908 3.407935 3.889639 3.409595 9 H 2.157951 1.088648 2.164208 3.421073 3.894154 10 C 3.781714 2.504181 1.480791 2.491968 3.779784 11 C 4.301910 3.807666 2.520883 1.501892 2.518286 12 H 3.409018 3.894696 3.420843 2.166356 1.089213 13 H 2.160584 3.411260 3.888625 3.410898 2.157002 14 S 5.095935 3.988119 2.808194 3.157216 4.486167 15 H 4.822157 4.576976 3.417392 2.174424 2.669204 16 H 4.805278 4.251649 2.968515 2.151030 3.116745 17 H 4.296912 3.113966 2.093408 2.815416 4.090924 18 O 5.041745 4.264578 2.912349 2.457458 3.656979 19 O 5.136727 4.113178 3.274028 3.740737 4.853710 6 7 8 9 10 6 C 0.000000 7 H 4.814099 0.000000 8 H 2.160426 4.698714 0.000000 9 H 3.411397 2.377555 2.482104 0.000000 10 C 4.279151 1.102666 4.657924 2.725216 0.000000 11 C 3.801147 3.974195 5.391316 4.683212 2.885138 12 H 2.156644 5.545423 4.306512 4.983299 4.655723 13 H 1.088481 5.883067 2.487400 4.308216 5.367555 14 S 5.301456 2.537191 6.036732 4.310482 1.927144 15 H 4.046422 5.003084 5.890232 5.530954 3.935590 16 H 4.349380 4.173732 5.874612 5.056715 3.086840 17 H 4.687505 1.773470 5.177718 3.348361 1.104520 18 O 4.800366 3.664878 6.099295 4.935166 2.680895 19 O 5.454077 2.965915 5.954659 4.322123 2.725785 11 12 13 14 15 11 C 0.000000 12 H 2.729324 0.000000 13 H 4.673499 2.480975 0.000000 14 S 2.786027 5.100926 6.339137 0.000000 15 H 1.109555 2.453078 4.737376 3.561048 0.000000 16 H 1.115925 3.282861 5.206727 3.244859 1.848149 17 H 2.964793 4.876488 5.750047 2.520550 4.073954 18 O 1.431478 3.970790 5.739035 1.661488 1.990356 19 O 3.693617 5.508838 6.429463 1.455870 4.261868 16 17 18 19 16 H 0.000000 17 H 2.747612 0.000000 18 O 2.051877 2.961802 0.000000 19 O 4.420550 3.640378 2.629168 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.821461 -1.020374 -0.216249 2 6 0 1.579336 -1.472327 0.237214 3 6 0 0.539481 -0.557300 0.447243 4 6 0 0.743003 0.811581 0.190142 5 6 0 1.995274 1.257558 -0.258699 6 6 0 3.032077 0.342373 -0.457469 7 1 0 -0.827504 -2.102008 1.060488 8 1 0 3.631412 -1.731592 -0.374358 9 1 0 1.427107 -2.531092 0.439693 10 6 0 -0.756534 -1.002877 1.008088 11 6 0 -0.382083 1.788142 0.380379 12 1 0 2.158568 2.314177 -0.466730 13 1 0 3.999539 0.688295 -0.816836 14 16 0 -2.215260 -0.271768 -0.017329 15 1 0 -0.255476 2.692376 -0.250053 16 1 0 -0.482578 2.037891 1.463344 17 1 0 -0.810907 -0.627226 2.045342 18 8 0 -1.655363 1.292272 -0.046235 19 8 0 -2.198147 -0.951421 -1.304705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9942826 0.7487874 0.6208128 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.0941864118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999875 0.012793 0.005727 -0.007356 Ang= 1.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.711068464892E-01 A.U. after 18 cycles NFock= 17 Conv=0.69D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000656544 -0.000293646 -0.000728187 2 6 -0.004580381 -0.001738380 0.000835452 3 6 0.002877849 0.002809731 -0.000064911 4 6 -0.002189297 0.000987519 0.003561099 5 6 0.001834980 -0.001157647 0.001476775 6 6 0.000388063 0.000571193 0.000647786 7 1 0.002981820 0.004221221 0.002000661 8 1 0.000069863 0.000212744 0.000329391 9 1 0.000075368 0.000333084 0.000873047 10 6 0.008689297 0.010813752 0.006890323 11 6 -0.000246313 -0.009179623 -0.000211492 12 1 0.000202495 -0.000201277 -0.000329348 13 1 -0.000025734 -0.000159620 -0.000547542 14 16 -0.020733350 -0.023693678 -0.012943658 15 1 0.000684546 0.001289664 -0.002450761 16 1 0.000307281 0.002894224 0.004006210 17 1 0.006982800 0.002284016 0.001204507 18 8 0.003946289 0.009036070 -0.000543301 19 8 -0.001922121 0.000970654 -0.004006053 ------------------------------------------------------------------- Cartesian Forces: Max 0.023693678 RMS 0.005603582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.114585876 RMS 0.020418061 Search for a local minimum. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 22 24 23 DE= 1.37D-03 DEPred=-9.29D-04 R=-1.47D+00 Trust test=-1.47D+00 RLast= 6.07D-01 DXMaxT set to 3.51D-01 ITU= -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 ITU= 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.63077. Iteration 1 RMS(Cart)= 0.06323205 RMS(Int)= 0.00309134 Iteration 2 RMS(Cart)= 0.00498328 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64073 0.00305 -0.00164 0.00000 -0.00164 2.63909 R2 2.64536 0.00529 0.00071 0.00000 0.00071 2.64607 R3 2.05872 -0.00015 -0.00035 0.00000 -0.00035 2.05836 R4 2.64743 0.00186 0.00233 0.00000 0.00233 2.64976 R5 2.05725 -0.00027 0.00022 0.00000 0.00022 2.05746 R6 2.65999 -0.01270 -0.00284 0.00000 -0.00284 2.65716 R7 2.79829 0.01508 0.00374 0.00000 0.00374 2.80203 R8 2.65137 -0.00587 0.00220 0.00000 0.00220 2.65357 R9 2.83817 -0.02153 0.00230 0.00000 0.00230 2.84047 R10 2.64023 0.00101 -0.00128 0.00000 -0.00128 2.63896 R11 2.05831 -0.00029 0.00047 0.00000 0.00047 2.05878 R12 2.05693 -0.00010 -0.00048 0.00000 -0.00048 2.05645 R13 2.08374 -0.00230 0.00579 0.00000 0.00579 2.08953 R14 2.08724 -0.00054 0.00040 0.00000 0.00040 2.08764 R15 2.09675 -0.00035 0.00417 0.00000 0.00417 2.10092 R16 2.10879 -0.00359 -0.00249 0.00000 -0.00249 2.10630 R17 2.70510 -0.02476 -0.01110 0.00000 -0.01110 2.69400 R18 3.13976 -0.00046 0.01918 0.00000 0.01918 3.15894 R19 2.75120 -0.00422 0.00699 0.00000 0.00699 2.75818 A1 2.09959 0.00233 -0.00031 0.00000 -0.00030 2.09929 A2 2.09071 -0.00107 0.00021 0.00000 0.00021 2.09092 A3 2.09285 -0.00124 0.00010 0.00000 0.00010 2.09295 A4 2.09113 -0.00451 0.00249 0.00000 0.00249 2.09362 A5 2.09346 0.00234 -0.00102 0.00000 -0.00102 2.09244 A6 2.09849 0.00221 -0.00146 0.00000 -0.00147 2.09702 A7 2.09494 -0.00342 -0.00279 0.00000 -0.00278 2.09216 A8 2.10583 0.02571 -0.00918 0.00000 -0.00917 2.09666 A9 2.08100 -0.02183 0.01225 0.00000 0.01225 2.09325 A10 2.09047 0.01524 0.00105 0.00000 0.00105 2.09153 A11 2.09542 -0.05873 0.00209 0.00000 0.00209 2.09751 A12 2.09723 0.04344 -0.00311 0.00000 -0.00311 2.09412 A13 2.09398 -0.00947 0.00102 0.00000 0.00103 2.09500 A14 2.09816 0.00459 -0.00055 0.00000 -0.00055 2.09761 A15 2.09095 0.00492 -0.00046 0.00000 -0.00046 2.09048 A16 2.09613 -0.00010 -0.00139 0.00000 -0.00139 2.09474 A17 2.09439 -0.00006 0.00060 0.00000 0.00060 2.09499 A18 2.09252 0.00016 0.00082 0.00000 0.00082 2.09334 A19 1.95440 0.00603 -0.01391 0.00000 -0.01390 1.94050 A20 1.87175 0.01306 0.00312 0.00000 0.00313 1.87488 A21 1.86630 -0.00237 -0.00630 0.00000 -0.00628 1.86001 A22 1.95245 0.02182 0.00039 0.00000 0.00040 1.95284 A23 1.91337 0.02020 0.00192 0.00000 0.00192 1.91528 A24 1.98596 -0.08768 -0.00765 0.00000 -0.00765 1.97830 A25 1.95982 -0.00821 -0.00178 0.00000 -0.00178 1.95805 A26 1.78694 0.04208 -0.00245 0.00000 -0.00244 1.78450 A27 1.86152 0.00953 0.00948 0.00000 0.00948 1.87099 A28 2.00436 -0.00242 -0.03700 0.00000 -0.03700 1.96737 A29 2.24036 -0.11459 -0.03102 0.00000 -0.03102 2.20934 D1 0.00337 -0.00213 -0.00067 0.00000 -0.00067 0.00270 D2 -3.12284 -0.00528 -0.00089 0.00000 -0.00090 -3.12374 D3 3.13591 0.00083 0.00086 0.00000 0.00086 3.13677 D4 0.00970 -0.00232 0.00064 0.00000 0.00063 0.01033 D5 -0.01142 0.00197 0.00430 0.00000 0.00430 -0.00712 D6 -3.13461 0.00180 0.00223 0.00000 0.00223 -3.13238 D7 3.13923 -0.00099 0.00277 0.00000 0.00277 -3.14118 D8 0.01604 -0.00116 0.00070 0.00000 0.00070 0.01674 D9 0.01011 -0.00184 -0.00641 0.00000 -0.00640 0.00370 D10 -3.07389 -0.01051 -0.01306 0.00000 -0.01308 -3.08697 D11 3.13627 0.00133 -0.00617 0.00000 -0.00617 3.13010 D12 0.05228 -0.00734 -0.01282 0.00000 -0.01284 0.03944 D13 -0.01554 0.00575 0.00985 0.00000 0.00985 -0.00569 D14 3.11338 0.00155 0.01351 0.00000 0.01351 3.12690 D15 3.06927 0.01586 0.01582 0.00000 0.01581 3.08507 D16 -0.08499 0.01166 0.01948 0.00000 0.01946 -0.06552 D17 -0.16430 0.00003 -0.10853 0.00000 -0.10853 -0.27283 D18 1.87785 0.00847 -0.12183 0.00000 -0.12184 1.75601 D19 3.03443 -0.00916 -0.11472 0.00000 -0.11471 2.91972 D20 -1.20660 -0.00071 -0.12802 0.00000 -0.12803 -1.33463 D21 0.00752 -0.00592 -0.00622 0.00000 -0.00622 0.00130 D22 3.13387 -0.00298 -0.00536 0.00000 -0.00536 3.12852 D23 -3.12140 -0.00097 -0.00991 0.00000 -0.00991 -3.13131 D24 0.00496 0.00198 -0.00904 0.00000 -0.00905 -0.00409 D25 -2.70019 0.02033 -0.00904 0.00000 -0.00904 -2.70923 D26 1.39711 0.00024 -0.00845 0.00000 -0.00846 1.38866 D27 -0.68552 0.03140 -0.01684 0.00000 -0.01684 -0.70236 D28 0.42869 0.01591 -0.00535 0.00000 -0.00535 0.42334 D29 -1.75719 -0.00419 -0.00476 0.00000 -0.00476 -1.76195 D30 2.44336 0.02697 -0.01315 0.00000 -0.01315 2.43022 D31 0.00591 0.00211 -0.00082 0.00000 -0.00082 0.00509 D32 3.12912 0.00228 0.00125 0.00000 0.00125 3.13037 D33 -3.12051 -0.00082 -0.00168 0.00000 -0.00168 -3.12219 D34 0.00271 -0.00065 0.00038 0.00000 0.00038 0.00309 D35 0.56032 -0.00726 0.13018 0.00000 0.13019 0.69051 D36 2.67038 0.00073 0.12520 0.00000 0.12519 2.79557 D37 -1.55155 0.01463 0.12596 0.00000 0.12596 -1.42559 D38 -1.78903 0.00362 -0.18993 0.00000 -0.18993 -1.97896 Item Value Threshold Converged? Maximum Force 0.114586 0.000450 NO RMS Force 0.020418 0.000300 NO Maximum Displacement 0.296456 0.001800 NO RMS Displacement 0.065737 0.001200 NO Predicted change in Energy=-9.897188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.316568 -2.796612 0.283704 2 6 0 -1.952385 -2.801899 -0.015153 3 6 0 -1.290651 -1.596090 -0.287686 4 6 0 -2.002233 -0.383776 -0.254841 5 6 0 -3.374248 -0.386907 0.044105 6 6 0 -4.029047 -1.591462 0.309497 7 1 0 0.613683 -2.574626 -0.436340 8 1 0 -3.829062 -3.735223 0.490586 9 1 0 -1.408223 -3.744284 -0.049821 10 6 0 0.141101 -1.603445 -0.673222 11 6 0 -1.295741 0.914679 -0.527293 12 1 0 -3.928512 0.550216 0.083072 13 1 0 -5.090075 -1.591068 0.551278 14 16 0 1.123621 -0.247437 0.153649 15 1 0 -1.817042 1.776784 -0.057158 16 1 0 -1.166237 1.049397 -1.626121 17 1 0 0.188637 -1.489355 -1.771019 18 8 0 0.000356 0.987164 0.061965 19 8 0 1.366875 -0.687708 1.523804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396546 0.000000 3 C 2.423238 1.402192 0.000000 4 C 2.799872 2.430485 1.406106 0.000000 5 C 2.422274 2.803104 2.431787 1.404209 0.000000 6 C 1.400242 2.425507 2.802759 2.425893 1.396477 7 H 4.001827 2.610317 2.146188 3.416985 4.573898 8 H 1.089239 2.156104 3.409564 3.889108 3.408434 9 H 2.156642 1.088762 2.164519 3.418757 3.891794 10 C 3.780850 2.500406 1.482770 2.501303 3.788430 11 C 4.302922 3.808729 2.522181 1.503112 2.518097 12 H 3.408223 3.892480 3.420877 2.167274 1.089461 13 H 2.161077 3.410580 3.890952 3.412059 2.156685 14 S 5.121571 4.001947 2.800420 3.155379 4.501364 15 H 4.825010 4.580876 3.421478 2.177474 2.667715 16 H 4.802410 4.248026 2.967404 2.152506 3.118964 17 H 4.268169 3.064280 2.097609 2.884617 4.147797 18 O 5.036677 4.263349 2.908979 2.447490 3.643671 19 O 5.283934 4.225597 3.342020 3.821890 4.975765 6 7 8 9 10 6 C 0.000000 7 H 4.803939 0.000000 8 H 2.160671 4.684460 0.000000 9 H 3.410641 2.367615 2.480440 0.000000 10 C 4.284392 1.105731 4.654151 2.715184 0.000000 11 C 3.801568 3.978621 5.392159 4.684716 2.902888 12 H 2.155959 5.537686 4.305920 4.981190 4.666046 13 H 1.088227 5.871595 2.488219 4.307399 5.372593 14 S 5.327352 2.454371 6.066898 4.321987 1.867571 15 H 4.046292 4.998698 5.893256 5.536188 3.954720 16 H 4.349302 4.209185 5.870577 5.051995 3.107204 17 H 4.704023 1.771961 5.128419 3.255332 1.104733 18 O 4.790268 3.648401 6.095006 4.937934 2.696584 19 O 5.604220 2.823105 6.111681 4.418158 2.677316 11 12 13 14 15 11 C 0.000000 12 H 2.727061 0.000000 13 H 4.673227 2.480634 0.000000 14 S 2.769026 5.115201 6.369731 0.000000 15 H 1.111759 2.445903 4.735543 3.576229 0.000000 16 H 1.114605 3.286440 5.206691 3.176918 1.847779 17 H 3.087007 4.954636 5.767860 2.474046 4.198540 18 O 1.425604 3.953147 5.727058 1.671637 1.985101 19 O 3.723461 5.625770 6.591969 1.459567 4.325563 16 17 18 19 16 H 0.000000 17 H 2.881308 0.000000 18 O 2.052912 3.086815 0.000000 19 O 4.399570 3.589811 2.609511 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.840462 -1.029874 -0.217492 2 6 0 1.587636 -1.484733 0.199483 3 6 0 0.543553 -0.571346 0.403827 4 6 0 0.760048 0.800460 0.183804 5 6 0 2.023230 1.250324 -0.233086 6 6 0 3.060728 0.336529 -0.429871 7 1 0 -0.862064 -2.138946 0.819753 8 1 0 3.650999 -1.741121 -0.371114 9 1 0 1.428104 -2.546715 0.378777 10 6 0 -0.767448 -1.041212 0.912856 11 6 0 -0.359540 1.783513 0.382484 12 1 0 2.193886 2.310504 -0.416989 13 1 0 4.036087 0.685673 -0.763054 14 16 0 -2.213909 -0.244309 0.040781 15 1 0 -0.211387 2.707362 -0.217985 16 1 0 -0.480012 2.002320 1.468741 17 1 0 -0.804222 -0.812284 1.992983 18 8 0 -1.617292 1.311367 -0.094468 19 8 0 -2.340315 -0.913844 -1.249986 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0376260 0.7400547 0.6096376 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.8482517191 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005117 0.002282 -0.002489 Ang= 0.70 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.007649 -0.003426 0.004872 Ang= -1.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.728529768475E-01 A.U. after 14 cycles NFock= 13 Conv=0.53D-08 -V/T= 0.9979 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000289047 -0.000089074 -0.000645572 2 6 -0.003748347 -0.001572355 0.000518044 3 6 0.001194573 0.002646291 0.000654167 4 6 -0.002867924 0.001353731 0.002870936 5 6 0.002309991 -0.001034444 0.001027263 6 6 0.000628622 0.000331350 0.000558394 7 1 0.002054784 0.001319411 0.000248779 8 1 -0.000016702 0.000105607 0.000334832 9 1 0.000051956 0.000254596 0.000933210 10 6 0.003641038 0.003298425 0.000569288 11 6 -0.001254963 -0.008745235 -0.000409074 12 1 0.000328845 -0.000217689 -0.000379799 13 1 -0.000147751 -0.000175227 -0.000446977 14 16 -0.009762498 -0.012818247 -0.002196334 15 1 0.000950842 0.000647611 -0.002740367 16 1 -0.000409186 0.002850521 0.003272526 17 1 0.005343095 0.002039697 -0.000341847 18 8 0.003962866 0.008404512 0.000052405 19 8 -0.002548287 0.001400519 -0.003879873 ------------------------------------------------------------------- Cartesian Forces: Max 0.012818247 RMS 0.003239034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.055569566 RMS 0.009520385 Search for a local minimum. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 24 23 25 ITU= 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00679 0.00772 0.01699 0.01987 0.02070 Eigenvalues --- 0.02128 0.02157 0.02198 0.02290 0.02648 Eigenvalues --- 0.03000 0.05394 0.06179 0.08281 0.10516 Eigenvalues --- 0.11838 0.13048 0.14694 0.15986 0.15999 Eigenvalues --- 0.16006 0.16012 0.17093 0.20502 0.21845 Eigenvalues --- 0.22008 0.22633 0.22929 0.24505 0.24850 Eigenvalues --- 0.27535 0.30446 0.32434 0.33592 0.33672 Eigenvalues --- 0.33686 0.33764 0.33827 0.38905 0.40008 Eigenvalues --- 0.40993 0.41617 0.43469 0.44379 0.45962 Eigenvalues --- 0.48656 0.50013 0.59723 0.88721 1.61126 Eigenvalues --- 10.22485 RFO step: Lambda=-1.89628320D-03 EMin= 6.79442839D-03 Quartic linear search produced a step of 0.02133. Iteration 1 RMS(Cart)= 0.04661637 RMS(Int)= 0.00113654 Iteration 2 RMS(Cart)= 0.00130755 RMS(Int)= 0.00002537 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002536 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63909 0.00109 0.00002 0.00040 0.00042 2.63951 R2 2.64607 0.00196 -0.00001 -0.00153 -0.00154 2.64454 R3 2.05836 -0.00002 0.00000 0.00050 0.00051 2.05887 R4 2.64976 0.00241 -0.00003 0.00052 0.00049 2.65025 R5 2.05746 -0.00022 0.00000 -0.00009 -0.00010 2.05737 R6 2.65716 -0.00446 0.00004 0.00374 0.00378 2.66093 R7 2.80203 0.01050 -0.00005 -0.00646 -0.00651 2.79552 R8 2.65357 -0.00429 -0.00003 -0.00406 -0.00409 2.64948 R9 2.84047 -0.01033 -0.00003 0.00141 0.00138 2.84185 R10 2.63896 0.00022 0.00002 0.00049 0.00050 2.63946 R11 2.05878 -0.00037 -0.00001 -0.00078 -0.00078 2.05800 R12 2.05645 0.00004 0.00001 0.00080 0.00081 2.05726 R13 2.08953 -0.00023 -0.00007 -0.00447 -0.00454 2.08498 R14 2.08764 0.00078 -0.00001 0.00047 0.00047 2.08811 R15 2.10092 -0.00110 -0.00005 -0.00499 -0.00504 2.09588 R16 2.10630 -0.00293 0.00003 -0.00214 -0.00211 2.10419 R17 2.69400 -0.01023 0.00014 0.01358 0.01372 2.70772 R18 3.15894 -0.00017 -0.00024 -0.00520 -0.00544 3.15350 R19 2.75818 -0.00449 -0.00009 -0.01116 -0.01125 2.74693 A1 2.09929 0.00098 0.00000 -0.00095 -0.00095 2.09834 A2 2.09092 -0.00037 0.00000 0.00099 0.00097 2.09189 A3 2.09295 -0.00060 0.00000 0.00002 0.00000 2.09295 A4 2.09362 -0.00176 -0.00003 -0.00016 -0.00022 2.09340 A5 2.09244 0.00086 0.00001 0.00039 0.00035 2.09279 A6 2.09702 0.00092 0.00002 0.00000 -0.00003 2.09699 A7 2.09216 -0.00271 0.00003 0.00043 0.00046 2.09261 A8 2.09666 0.01207 0.00011 0.00773 0.00781 2.10448 A9 2.09325 -0.00921 -0.00015 -0.00754 -0.00773 2.08551 A10 2.09153 0.00725 -0.00001 -0.00179 -0.00181 2.08972 A11 2.09751 -0.02727 -0.00003 -0.00218 -0.00222 2.09529 A12 2.09412 0.02002 0.00004 0.00392 0.00394 2.09806 A13 2.09500 -0.00382 -0.00001 0.00149 0.00146 2.09646 A14 2.09761 0.00166 0.00001 -0.00183 -0.00184 2.09578 A15 2.09048 0.00218 0.00001 0.00046 0.00045 2.09094 A16 2.09474 0.00008 0.00002 0.00092 0.00094 2.09569 A17 2.09499 -0.00017 -0.00001 -0.00106 -0.00107 2.09391 A18 2.09334 0.00009 -0.00001 0.00016 0.00015 2.09349 A19 1.94050 0.00350 0.00017 0.01297 0.01309 1.95360 A20 1.87488 0.00990 -0.00004 0.00888 0.00879 1.88366 A21 1.86001 -0.00216 0.00008 -0.00071 -0.00074 1.85927 A22 1.95284 0.01250 0.00000 0.00499 0.00495 1.95780 A23 1.91528 0.00846 -0.00002 0.00814 0.00812 1.92340 A24 1.97830 -0.04016 0.00010 0.00056 0.00063 1.97893 A25 1.95805 -0.00517 0.00002 -0.01884 -0.01880 1.93925 A26 1.78450 0.01708 0.00003 0.01118 0.01118 1.79568 A27 1.87099 0.00623 -0.00012 -0.00717 -0.00728 1.86371 A28 1.96737 -0.00366 0.00046 0.01239 0.01285 1.98022 A29 2.20934 -0.05557 0.00039 -0.01416 -0.01378 2.19557 D1 0.00270 -0.00074 0.00001 -0.00303 -0.00303 -0.00033 D2 -3.12374 -0.00210 0.00001 -0.02013 -0.02014 3.13931 D3 3.13677 0.00040 -0.00001 0.00643 0.00642 -3.13999 D4 0.01033 -0.00097 -0.00001 -0.01067 -0.01069 -0.00036 D5 -0.00712 0.00063 -0.00005 -0.00502 -0.00507 -0.01219 D6 -3.13238 0.00046 -0.00003 -0.00649 -0.00651 -3.13889 D7 -3.14118 -0.00050 -0.00003 -0.01449 -0.01453 3.12747 D8 0.01674 -0.00067 -0.00001 -0.01596 -0.01597 0.00077 D9 0.00370 -0.00054 0.00008 0.00987 0.00996 0.01367 D10 -3.08697 -0.00360 0.00016 -0.00415 -0.00404 -3.09100 D11 3.13010 0.00083 0.00008 0.02702 0.02712 -3.12597 D12 0.03944 -0.00223 0.00016 0.01300 0.01311 0.05255 D13 -0.00569 0.00188 -0.00012 -0.00870 -0.00882 -0.01452 D14 3.12690 0.00060 -0.00017 -0.01648 -0.01662 3.11027 D15 3.08507 0.00556 -0.00020 0.00574 0.00548 3.09056 D16 -0.06552 0.00428 -0.00024 -0.00204 -0.00232 -0.06784 D17 -0.27283 -0.00042 0.00136 0.08096 0.08226 -0.19056 D18 1.75601 0.00469 0.00152 0.09233 0.09390 1.84990 D19 2.91972 -0.00368 0.00143 0.06669 0.06808 2.98780 D20 -1.33463 0.00143 0.00160 0.07807 0.07972 -1.25491 D21 0.00130 -0.00198 0.00008 0.00069 0.00075 0.00205 D22 3.12852 -0.00082 0.00007 0.01019 0.01025 3.13876 D23 -3.13131 -0.00046 0.00012 0.00848 0.00860 -3.12271 D24 -0.00409 0.00070 0.00011 0.01798 0.01809 0.01400 D25 -2.70923 0.00703 0.00011 -0.02254 -0.02244 -2.73167 D26 1.38866 -0.00160 0.00011 -0.00776 -0.00765 1.38101 D27 -0.70236 0.01106 0.00021 -0.00472 -0.00450 -0.70685 D28 0.42334 0.00568 0.00007 -0.03036 -0.03030 0.39304 D29 -1.76195 -0.00294 0.00006 -0.01558 -0.01552 -1.77747 D30 2.43022 0.00971 0.00016 -0.01254 -0.01236 2.41786 D31 0.00509 0.00073 0.00001 0.00618 0.00620 0.01129 D32 3.13037 0.00090 -0.00002 0.00763 0.00762 3.13799 D33 -3.12219 -0.00042 0.00002 -0.00326 -0.00325 -3.12543 D34 0.00309 -0.00025 0.00000 -0.00181 -0.00182 0.00127 D35 0.69051 -0.00780 -0.00163 -0.05427 -0.05591 0.63460 D36 2.79557 -0.00240 -0.00156 -0.04094 -0.04248 2.75309 D37 -1.42559 0.00232 -0.00157 -0.05986 -0.06144 -1.48704 D38 -1.97896 0.00321 0.00237 0.08343 0.08580 -1.89316 Item Value Threshold Converged? Maximum Force 0.055570 0.000450 NO RMS Force 0.009520 0.000300 NO Maximum Displacement 0.235062 0.001800 NO RMS Displacement 0.046468 0.001200 NO Predicted change in Energy=-9.989349D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.303791 -2.795933 0.304420 2 6 0 -1.942042 -2.802435 -0.006326 3 6 0 -1.285543 -1.598701 -0.301131 4 6 0 -1.997466 -0.384305 -0.266934 5 6 0 -3.364351 -0.388161 0.045052 6 6 0 -4.016374 -1.591660 0.323169 7 1 0 0.615199 -2.578403 -0.530042 8 1 0 -3.812048 -3.731712 0.534679 9 1 0 -1.392232 -3.742053 -0.017312 10 6 0 0.140596 -1.595996 -0.694233 11 6 0 -1.287962 0.912610 -0.542900 12 1 0 -3.919865 0.548050 0.075686 13 1 0 -5.077052 -1.591084 0.568383 14 16 0 1.089828 -0.280889 0.203228 15 1 0 -1.813059 1.780625 -0.094671 16 1 0 -1.150048 1.049759 -1.639270 17 1 0 0.193673 -1.398799 -1.780178 18 8 0 0.014301 0.985840 0.050267 19 8 0 1.242485 -0.748405 1.571118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396770 0.000000 3 C 2.423506 1.402453 0.000000 4 C 2.801585 2.432764 1.408106 0.000000 5 C 2.422458 2.802556 2.430368 1.402043 0.000000 6 C 1.399429 2.424335 2.801292 2.425266 1.396744 7 H 4.012745 2.619914 2.150590 3.421887 4.578723 8 H 1.089507 2.157120 3.410504 3.891069 3.408739 9 H 2.157014 1.088712 2.164692 3.420978 3.891238 10 C 3.781660 2.503215 1.479327 2.494411 3.780219 11 C 4.305207 3.810156 2.522923 1.503842 2.519739 12 H 3.407945 3.891562 3.419091 2.163860 1.089048 13 H 2.160045 3.409685 3.889943 3.411439 2.157370 14 S 5.063554 3.948967 2.762860 3.124602 4.458278 15 H 4.829745 4.585725 3.426477 2.179588 2.670143 16 H 4.817249 4.258305 2.970407 2.158232 3.131724 17 H 4.304624 3.110952 2.101338 2.849596 4.124608 18 O 5.037473 4.263978 2.914263 2.454612 3.647355 19 O 5.144465 4.104702 3.258719 3.742765 4.866374 6 7 8 9 10 6 C 0.000000 7 H 4.811767 0.000000 8 H 2.160164 4.697261 0.000000 9 H 3.409727 2.376290 2.481997 0.000000 10 C 4.279664 1.103326 4.657778 2.722745 0.000000 11 C 3.803377 3.976098 5.394619 4.685403 2.890811 12 H 2.156135 5.541517 4.305654 4.980216 4.655862 13 H 1.088654 5.880736 2.486697 4.306693 5.368247 14 S 5.273122 2.457952 6.003868 4.264847 1.853641 15 H 4.049876 5.008703 5.897279 5.539228 3.946874 16 H 4.363954 4.184500 5.888529 5.064668 3.091744 17 H 4.710177 1.769742 5.181394 3.333711 1.104980 18 O 4.792111 3.660829 6.093513 4.933141 2.690002 19 O 5.470289 2.856091 5.960086 4.292642 2.657891 11 12 13 14 15 11 C 0.000000 12 H 2.728088 0.000000 13 H 4.675536 2.481476 0.000000 14 S 2.763157 5.079413 6.315091 0.000000 15 H 1.109092 2.446813 4.739379 3.572861 0.000000 16 H 1.113489 3.296161 5.221987 3.190998 1.832903 17 H 3.011430 4.914839 5.773496 2.446777 4.120272 18 O 1.432864 3.958531 5.729822 1.668760 1.997982 19 O 3.692047 5.528741 6.453847 1.453615 4.301999 16 17 18 19 16 H 0.000000 17 H 2.796584 0.000000 18 O 2.052883 3.011513 0.000000 19 O 4.389100 3.571302 2.613241 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.816237 -1.026254 -0.209726 2 6 0 1.567848 -1.475360 0.227075 3 6 0 0.528214 -0.557899 0.437557 4 6 0 0.740819 0.812245 0.192067 5 6 0 1.997735 1.253461 -0.245215 6 6 0 3.033872 0.337035 -0.438807 7 1 0 -0.866149 -2.109575 0.960134 8 1 0 3.622444 -1.740396 -0.374221 9 1 0 1.403613 -2.537363 0.401628 10 6 0 -0.779683 -1.009642 0.960758 11 6 0 -0.383184 1.793894 0.377873 12 1 0 2.167644 2.311515 -0.439322 13 1 0 4.007763 0.682248 -0.781635 14 16 0 -2.185448 -0.267549 0.007285 15 1 0 -0.235077 2.717521 -0.218000 16 1 0 -0.512770 2.030113 1.458274 17 1 0 -0.853050 -0.689147 2.015690 18 8 0 -1.646064 1.308394 -0.093852 19 8 0 -2.216237 -0.952021 -1.274724 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0086702 0.7563509 0.6224770 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.6187824011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.006534 0.003884 -0.003455 Ang= 0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.742698499845E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568638 -0.000262168 -0.000082085 2 6 -0.002867000 -0.000879361 0.001073817 3 6 -0.001894637 0.001467861 0.001225828 4 6 -0.000459014 0.001414744 0.002739651 5 6 0.000967910 -0.000605342 0.000292345 6 6 -0.000097615 0.000398603 0.000375528 7 1 0.002193379 0.000759944 0.001055610 8 1 0.000060070 0.000137944 -0.000049704 9 1 -0.000059798 0.000215624 0.000156081 10 6 0.002483856 0.003226173 -0.002774122 11 6 0.000376533 -0.008095813 0.000080525 12 1 0.000039196 0.000016261 0.000077816 13 1 0.000048922 -0.000027453 -0.000298342 14 16 -0.004469034 -0.008073909 -0.003911331 15 1 0.001021091 0.000787887 -0.001175066 16 1 -0.000077286 0.001866232 0.002704608 17 1 0.004448346 0.000722136 -0.001343574 18 8 -0.000931264 0.006766604 -0.002119698 19 8 -0.001352291 0.000164033 0.001972113 ------------------------------------------------------------------- Cartesian Forces: Max 0.008095813 RMS 0.002366385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029232096 RMS 0.005527074 Search for a local minimum. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 23 25 26 DE= -1.42D-03 DEPred=-9.99D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-01 DXNew= 5.8993D-01 6.6762D-01 Trust test= 1.42D+00 RLast= 2.23D-01 DXMaxT set to 5.90D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 ITU= -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00707 0.00780 0.01697 0.01988 0.02082 Eigenvalues --- 0.02132 0.02157 0.02213 0.02289 0.02670 Eigenvalues --- 0.02976 0.05339 0.06213 0.08188 0.10208 Eigenvalues --- 0.11667 0.13107 0.14277 0.15988 0.15999 Eigenvalues --- 0.16008 0.16013 0.16847 0.19716 0.21349 Eigenvalues --- 0.22004 0.22517 0.23228 0.24238 0.24822 Eigenvalues --- 0.25974 0.28595 0.32386 0.33567 0.33665 Eigenvalues --- 0.33686 0.33708 0.33867 0.38872 0.39969 Eigenvalues --- 0.41202 0.41769 0.42671 0.44353 0.47723 Eigenvalues --- 0.48580 0.50096 0.59309 0.83765 1.66544 Eigenvalues --- 7.34082 RFO step: Lambda=-1.15690633D-03 EMin= 7.07396830D-03 Quartic linear search produced a step of 1.30584. Iteration 1 RMS(Cart)= 0.08890901 RMS(Int)= 0.00458721 Iteration 2 RMS(Cart)= 0.00516393 RMS(Int)= 0.00020492 Iteration 3 RMS(Cart)= 0.00002720 RMS(Int)= 0.00020449 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020449 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63951 0.00057 0.00055 -0.00062 -0.00006 2.63945 R2 2.64454 0.00153 -0.00201 0.00104 -0.00100 2.64354 R3 2.05887 -0.00016 0.00066 -0.00060 0.00006 2.05893 R4 2.65025 0.00166 0.00065 -0.00037 0.00031 2.65056 R5 2.05737 -0.00022 -0.00012 -0.00049 -0.00062 2.05675 R6 2.66093 -0.00367 0.00493 -0.00057 0.00439 2.66533 R7 2.79552 0.00962 -0.00850 0.00453 -0.00397 2.79156 R8 2.64948 -0.00203 -0.00535 0.00288 -0.00247 2.64701 R9 2.84185 -0.00779 0.00180 -0.00376 -0.00196 2.83989 R10 2.63946 0.00005 0.00066 -0.00011 0.00053 2.63999 R11 2.05800 0.00000 -0.00102 0.00091 -0.00011 2.05789 R12 2.05726 -0.00011 0.00105 -0.00050 0.00055 2.05781 R13 2.08498 0.00042 -0.00593 -0.00027 -0.00620 2.07878 R14 2.08811 0.00166 0.00061 0.00470 0.00530 2.09341 R15 2.09588 -0.00034 -0.00658 0.00160 -0.00498 2.09090 R16 2.10419 -0.00244 -0.00276 -0.00058 -0.00333 2.10086 R17 2.70772 -0.00788 0.01792 -0.00337 0.01455 2.72227 R18 3.15350 0.00207 -0.00710 0.00709 -0.00001 3.15349 R19 2.74693 0.00166 -0.01469 0.00953 -0.00516 2.74177 A1 2.09834 0.00070 -0.00124 0.00063 -0.00064 2.09771 A2 2.09189 -0.00034 0.00126 -0.00070 0.00055 2.09244 A3 2.09295 -0.00036 0.00000 0.00007 0.00006 2.09301 A4 2.09340 -0.00096 -0.00028 0.00089 0.00058 2.09398 A5 2.09279 0.00050 0.00045 0.00081 0.00115 2.09394 A6 2.09699 0.00046 -0.00004 -0.00169 -0.00185 2.09514 A7 2.09261 -0.00189 0.00060 -0.00098 -0.00061 2.09200 A8 2.10448 0.00840 0.01020 0.00653 0.01639 2.12086 A9 2.08551 -0.00646 -0.01010 -0.00476 -0.01521 2.07030 A10 2.08972 0.00487 -0.00236 0.00053 -0.00184 2.08788 A11 2.09529 -0.01724 -0.00290 -0.00016 -0.00313 2.09216 A12 2.09806 0.01235 0.00515 -0.00043 0.00466 2.10272 A13 2.09646 -0.00254 0.00191 -0.00023 0.00163 2.09809 A14 2.09578 0.00125 -0.00240 0.00130 -0.00112 2.09466 A15 2.09094 0.00129 0.00059 -0.00108 -0.00051 2.09043 A16 2.09569 -0.00019 0.00123 -0.00103 0.00016 2.09584 A17 2.09391 0.00010 -0.00140 0.00109 -0.00029 2.09363 A18 2.09349 0.00009 0.00019 -0.00005 0.00017 2.09366 A19 1.95360 0.00281 0.01709 0.00870 0.02526 1.97885 A20 1.88366 0.00804 0.01147 0.02427 0.03517 1.91883 A21 1.85927 -0.00205 -0.00097 -0.00053 -0.00254 1.85673 A22 1.95780 0.00816 0.00647 0.00216 0.00853 1.96632 A23 1.92340 0.00457 0.01060 0.01134 0.02193 1.94534 A24 1.97893 -0.02246 0.00082 0.01082 0.01146 1.99040 A25 1.93925 -0.00304 -0.02455 -0.01201 -0.03656 1.90268 A26 1.79568 0.00798 0.01459 -0.01159 0.00281 1.79849 A27 1.86371 0.00440 -0.00951 -0.00275 -0.01244 1.85128 A28 1.98022 -0.00442 0.01678 -0.00998 0.00680 1.98702 A29 2.19557 -0.02923 -0.01799 0.00173 -0.01626 2.17931 D1 -0.00033 -0.00039 -0.00396 -0.00444 -0.00848 -0.00881 D2 3.13931 -0.00072 -0.02630 0.00337 -0.02310 3.11621 D3 -3.13999 -0.00003 0.00838 -0.01088 -0.00250 3.14069 D4 -0.00036 -0.00036 -0.01396 -0.00308 -0.01712 -0.01748 D5 -0.01219 0.00019 -0.00663 -0.00361 -0.01021 -0.02240 D6 -3.13889 0.00016 -0.00850 -0.00500 -0.01345 3.13084 D7 3.12747 -0.00017 -0.01898 0.00283 -0.01619 3.11128 D8 0.00077 -0.00019 -0.02085 0.00145 -0.01943 -0.01866 D9 0.01367 0.00002 0.01301 0.01236 0.02542 0.03908 D10 -3.09100 -0.00146 -0.00527 -0.01253 -0.01821 -3.10921 D11 -3.12597 0.00035 0.03541 0.00453 0.04004 -3.08593 D12 0.05255 -0.00114 0.01712 -0.02036 -0.00359 0.04896 D13 -0.01452 0.00048 -0.01152 -0.01225 -0.02371 -0.03823 D14 3.11027 -0.00004 -0.02171 -0.01679 -0.03833 3.07194 D15 3.09056 0.00227 0.00716 0.01261 0.01932 3.10987 D16 -0.06784 0.00175 -0.00303 0.00807 0.00470 -0.06314 D17 -0.19056 -0.00174 0.10742 0.02869 0.13571 -0.05486 D18 1.84990 0.00231 0.12262 0.04792 0.17095 2.02085 D19 2.98780 -0.00332 0.08890 0.00382 0.09231 3.08011 D20 -1.25491 0.00073 0.10410 0.02305 0.12755 -1.12737 D21 0.00205 -0.00068 0.00098 0.00423 0.00513 0.00718 D22 3.13876 -0.00040 0.01338 0.00072 0.01408 -3.13034 D23 -3.12271 0.00013 0.01123 0.00879 0.01992 -3.10279 D24 0.01400 0.00041 0.02362 0.00528 0.02886 0.04286 D25 -2.73167 0.00344 -0.02930 0.00337 -0.02602 -2.75769 D26 1.38101 -0.00193 -0.00999 0.00897 -0.00093 1.38008 D27 -0.70685 0.00425 -0.00587 -0.00277 -0.00867 -0.71553 D28 0.39304 0.00284 -0.03957 -0.00119 -0.04083 0.35221 D29 -1.77747 -0.00253 -0.02026 0.00441 -0.01574 -1.79321 D30 2.41786 0.00366 -0.01614 -0.00733 -0.02348 2.39437 D31 0.01129 0.00035 0.00809 0.00369 0.01184 0.02313 D32 3.13799 0.00038 0.00995 0.00508 0.01508 -3.13011 D33 -3.12543 0.00007 -0.00424 0.00718 0.00292 -3.12252 D34 0.00127 0.00010 -0.00238 0.00857 0.00616 0.00742 D35 0.63460 -0.00564 -0.07301 -0.06036 -0.13347 0.50113 D36 2.75309 -0.00253 -0.05547 -0.05948 -0.11496 2.63813 D37 -1.48704 -0.00049 -0.08023 -0.07937 -0.15949 -1.64652 D38 -1.89316 0.00158 0.11204 0.09421 0.20624 -1.68692 Item Value Threshold Converged? Maximum Force 0.029232 0.000450 NO RMS Force 0.005527 0.000300 NO Maximum Displacement 0.523364 0.001800 NO RMS Displacement 0.088876 0.001200 NO Predicted change in Energy=-9.084013D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.281263 -2.794365 0.345344 2 6 0 -1.927460 -2.807817 0.001964 3 6 0 -1.279804 -1.612187 -0.342053 4 6 0 -1.985902 -0.392155 -0.294501 5 6 0 -3.343058 -0.390616 0.052174 6 6 0 -3.991947 -1.589500 0.357609 7 1 0 0.622607 -2.579766 -0.697894 8 1 0 -3.783131 -3.724086 0.611514 9 1 0 -1.372063 -3.743715 0.016504 10 6 0 0.139929 -1.592632 -0.749702 11 6 0 -1.269582 0.898677 -0.575692 12 1 0 -3.896959 0.546551 0.080634 13 1 0 -5.049743 -1.584751 0.616153 14 16 0 1.035968 -0.328599 0.311236 15 1 0 -1.787980 1.776397 -0.145434 16 1 0 -1.132331 1.058224 -1.667314 17 1 0 0.226271 -1.257451 -1.802028 18 8 0 0.045166 0.979384 0.007525 19 8 0 0.965533 -0.813243 1.676968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396736 0.000000 3 C 2.424024 1.402618 0.000000 4 C 2.803207 2.434488 1.410430 0.000000 5 C 2.422349 2.801660 2.429952 1.400735 0.000000 6 C 1.398900 2.423404 2.801028 2.425509 1.397022 7 H 4.046554 2.654176 2.163793 3.428219 4.591457 8 H 1.089541 2.157455 3.411165 3.892641 3.408599 9 H 2.157416 1.088385 2.163443 3.421473 3.889649 10 C 3.787855 2.513121 1.477228 2.483447 3.770815 11 C 4.305081 3.808489 2.521732 1.502807 2.521070 12 H 3.407473 3.890617 3.418818 2.161951 1.088990 13 H 2.159636 3.409072 3.889903 3.411553 2.157962 14 S 4.971886 3.876091 2.727120 3.082638 4.387121 15 H 4.833490 4.588704 3.432114 2.182662 2.674559 16 H 4.848829 4.285440 2.984822 2.171819 3.153267 17 H 4.390456 3.208829 2.127352 2.813376 4.114557 18 O 5.041868 4.270150 2.931551 2.469328 3.654991 19 O 4.871688 3.892734 3.123507 3.574210 4.624125 6 7 8 9 10 6 C 0.000000 7 H 4.836199 0.000000 8 H 2.159752 4.736511 0.000000 9 H 3.408928 2.417406 2.483479 0.000000 10 C 4.277680 1.100044 4.667591 2.738677 0.000000 11 C 3.804385 3.961676 5.394193 4.681133 2.867685 12 H 2.156027 5.550355 4.305013 4.978514 4.643493 13 H 1.088945 5.906973 2.486179 4.306511 5.366406 14 S 5.183816 2.501392 5.902814 4.189093 1.877832 15 H 4.054601 5.009222 5.899908 5.538128 3.928400 16 H 4.391828 4.153860 5.923705 5.094245 3.080210 17 H 4.750542 1.767685 5.290064 3.470337 1.107787 18 O 4.797917 3.674044 6.094530 4.931155 2.682841 19 O 5.188438 2.979626 5.670803 4.099898 2.679140 11 12 13 14 15 11 C 0.000000 12 H 2.730909 0.000000 13 H 4.677341 2.481560 0.000000 14 S 2.758334 5.015260 6.221476 0.000000 15 H 1.106459 2.451820 4.745148 3.551653 0.000000 16 H 1.111725 3.310634 5.248395 3.246453 1.806036 17 H 2.896613 4.878511 5.813007 2.446275 4.000719 18 O 1.440562 3.966490 5.736141 1.668756 2.004758 19 O 3.605674 5.295390 6.156631 1.450884 4.196335 16 17 18 19 16 H 0.000000 17 H 2.688178 0.000000 18 O 2.048854 2.882831 0.000000 19 O 4.368941 3.584305 2.616797 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.780746 -0.999081 -0.199475 2 6 0 1.549703 -1.449391 0.282840 3 6 0 0.511462 -0.535489 0.515597 4 6 0 0.697998 0.830302 0.217046 5 6 0 1.936527 1.270389 -0.267131 6 6 0 2.978792 0.360697 -0.461589 7 1 0 -0.863194 -2.056906 1.206690 8 1 0 3.586523 -1.710140 -0.378967 9 1 0 1.391734 -2.511053 0.463120 10 6 0 -0.790300 -0.968689 1.063280 11 6 0 -0.442560 1.794952 0.381385 12 1 0 2.090794 2.325161 -0.489739 13 1 0 3.943276 0.708986 -0.828012 14 16 0 -2.144028 -0.328670 -0.069879 15 1 0 -0.315652 2.712299 -0.224108 16 1 0 -0.583411 2.080576 1.446520 17 1 0 -0.952563 -0.510770 2.058856 18 8 0 -1.712883 1.283422 -0.065644 19 8 0 -1.953024 -0.983618 -1.350357 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9522221 0.7824383 0.6476422 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7025494743 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.007447 0.008465 -0.009966 Ang= 1.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.752298705286E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000747598 -0.000353379 0.000141746 2 6 -0.001438945 -0.000333925 0.000615579 3 6 -0.001797841 0.001177255 0.001193355 4 6 0.001581727 0.001329928 0.002405994 5 6 -0.000107215 -0.000069237 -0.000612683 6 6 -0.000521380 0.000585293 -0.000106067 7 1 0.001595187 0.001456983 0.002530267 8 1 0.000086537 0.000107895 -0.000214141 9 1 -0.000166672 -0.000049828 -0.000675827 10 6 0.006106988 0.008796381 0.000010528 11 6 0.001289583 -0.004173960 -0.000042312 12 1 -0.000010569 0.000126303 0.000499751 13 1 0.000299944 0.000097643 0.000052404 14 16 -0.006434283 -0.009823035 -0.009285767 15 1 -0.000076467 0.000892503 0.000991173 16 1 0.000472937 -0.000587162 0.001585010 17 1 0.002189719 -0.000784403 0.000592827 18 8 -0.002990141 0.002411820 -0.003207989 19 8 -0.000826708 -0.000807075 0.003526150 ------------------------------------------------------------------- Cartesian Forces: Max 0.009823035 RMS 0.002777397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.043236085 RMS 0.008781208 Search for a local minimum. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 DE= -9.60D-04 DEPred=-9.08D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.34D-01 DXNew= 9.9214D-01 1.3031D+00 Trust test= 1.06D+00 RLast= 4.34D-01 DXMaxT set to 9.92D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 ITU= 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00762 0.01114 0.01716 0.01991 0.02088 Eigenvalues --- 0.02133 0.02157 0.02221 0.02289 0.02617 Eigenvalues --- 0.03014 0.05297 0.06171 0.07960 0.10034 Eigenvalues --- 0.11657 0.13205 0.13460 0.15979 0.15995 Eigenvalues --- 0.15999 0.16011 0.16156 0.18512 0.21217 Eigenvalues --- 0.22001 0.22417 0.23353 0.23975 0.24867 Eigenvalues --- 0.25473 0.28383 0.32744 0.33583 0.33668 Eigenvalues --- 0.33686 0.33701 0.33900 0.38850 0.39971 Eigenvalues --- 0.41335 0.41848 0.42549 0.44414 0.48453 Eigenvalues --- 0.48553 0.50176 0.59535 0.78730 1.76371 Eigenvalues --- 6.47825 RFO step: Lambda=-2.06737931D-03 EMin= 7.61754346D-03 Quartic linear search produced a step of -0.16808. Iteration 1 RMS(Cart)= 0.02458816 RMS(Int)= 0.00051022 Iteration 2 RMS(Cart)= 0.00069078 RMS(Int)= 0.00002665 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00002664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63945 0.00153 0.00001 -0.00231 -0.00230 2.63715 R2 2.64354 0.00328 0.00017 0.00014 0.00030 2.64384 R3 2.05893 -0.00018 -0.00001 -0.00043 -0.00044 2.05850 R4 2.65056 -0.00004 -0.00005 0.00299 0.00295 2.65351 R5 2.05675 -0.00005 0.00010 -0.00029 -0.00019 2.05656 R6 2.66533 -0.00845 -0.00074 -0.00096 -0.00168 2.66365 R7 2.79156 0.00877 0.00067 0.00573 0.00640 2.79795 R8 2.64701 -0.00205 0.00042 -0.00193 -0.00152 2.64549 R9 2.83989 -0.01326 0.00033 -0.00938 -0.00905 2.83084 R10 2.63999 0.00046 -0.00009 -0.00149 -0.00159 2.63840 R11 2.05789 0.00013 0.00002 0.00017 0.00019 2.05808 R12 2.05781 -0.00028 -0.00009 -0.00047 -0.00056 2.05725 R13 2.07878 -0.00049 0.00104 0.00244 0.00349 2.08227 R14 2.09341 -0.00063 -0.00089 0.00475 0.00386 2.09727 R15 2.09090 0.00113 0.00084 0.00189 0.00273 2.09363 R16 2.10086 -0.00158 0.00056 -0.00608 -0.00552 2.09534 R17 2.72227 -0.01345 -0.00244 -0.00256 -0.00501 2.71726 R18 3.15349 0.00297 0.00000 0.02657 0.02657 3.18006 R19 2.74177 0.00363 0.00087 0.00446 0.00533 2.74711 A1 2.09771 0.00116 0.00011 -0.00082 -0.00071 2.09699 A2 2.09244 -0.00063 -0.00009 0.00062 0.00052 2.09296 A3 2.09301 -0.00053 -0.00001 0.00018 0.00016 2.09318 A4 2.09398 -0.00256 -0.00010 0.00258 0.00251 2.09650 A5 2.09394 0.00127 -0.00019 -0.00026 -0.00046 2.09348 A6 2.09514 0.00127 0.00031 -0.00239 -0.00209 2.09306 A7 2.09200 -0.00082 0.00010 -0.00352 -0.00345 2.08855 A8 2.12086 0.01247 -0.00275 0.00310 0.00025 2.12111 A9 2.07030 -0.01167 0.00256 0.00022 0.00268 2.07298 A10 2.08788 0.00770 0.00031 0.00073 0.00107 2.08895 A11 2.09216 -0.02834 0.00053 0.00012 0.00063 2.09279 A12 2.10272 0.02059 -0.00078 -0.00104 -0.00184 2.10088 A13 2.09809 -0.00513 -0.00027 0.00211 0.00184 2.09993 A14 2.09466 0.00265 0.00019 -0.00173 -0.00155 2.09311 A15 2.09043 0.00248 0.00009 -0.00037 -0.00029 2.09014 A16 2.09584 -0.00029 -0.00003 -0.00133 -0.00136 2.09448 A17 2.09363 0.00023 0.00005 0.00054 0.00059 2.09422 A18 2.09366 0.00007 -0.00003 0.00083 0.00080 2.09446 A19 1.97885 0.00194 -0.00425 0.00442 0.00020 1.97905 A20 1.91883 0.00432 -0.00591 0.03613 0.03023 1.94907 A21 1.85673 -0.00083 0.00043 -0.00897 -0.00851 1.84822 A22 1.96632 0.00955 -0.00143 0.00562 0.00420 1.97052 A23 1.94534 0.00755 -0.00369 0.01490 0.01117 1.95651 A24 1.99040 -0.03745 -0.00193 0.00670 0.00474 1.99514 A25 1.90268 -0.00209 0.00615 -0.02824 -0.02208 1.88060 A26 1.79849 0.01791 -0.00047 -0.00295 -0.00340 1.79508 A27 1.85128 0.00543 0.00209 0.00076 0.00279 1.85407 A28 1.98702 -0.00205 -0.00114 -0.03807 -0.03921 1.94781 A29 2.17931 -0.04324 0.00273 -0.04202 -0.03929 2.14002 D1 -0.00881 -0.00099 0.00143 -0.00613 -0.00469 -0.01350 D2 3.11621 -0.00180 0.00388 -0.01102 -0.00711 3.10910 D3 3.14069 0.00011 0.00042 -0.00155 -0.00113 3.13956 D4 -0.01748 -0.00070 0.00288 -0.00644 -0.00355 -0.02102 D5 -0.02240 0.00090 0.00172 -0.00025 0.00146 -0.02094 D6 3.13084 0.00103 0.00226 -0.00349 -0.00124 3.12960 D7 3.11128 -0.00021 0.00272 -0.00484 -0.00211 3.10917 D8 -0.01866 -0.00008 0.00327 -0.00807 -0.00480 -0.02346 D9 0.03908 -0.00074 -0.00427 0.00838 0.00409 0.04317 D10 -3.10921 -0.00458 0.00306 -0.02788 -0.02473 -3.13395 D11 -3.08593 0.00006 -0.00673 0.01325 0.00649 -3.07943 D12 0.04896 -0.00378 0.00060 -0.02301 -0.02233 0.02663 D13 -0.03823 0.00236 0.00399 -0.00430 -0.00031 -0.03854 D14 3.07194 0.00071 0.00644 -0.01132 -0.00490 3.06704 D15 3.10987 0.00600 -0.00325 0.03091 0.02773 3.13760 D16 -0.06314 0.00435 -0.00079 0.02388 0.02314 -0.04001 D17 -0.05486 -0.00140 -0.02281 -0.00583 -0.02860 -0.08345 D18 2.02085 0.00182 -0.02873 0.01076 -0.01796 2.00289 D19 3.08011 -0.00515 -0.01552 -0.04166 -0.05719 3.02292 D20 -1.12737 -0.00194 -0.02144 -0.02508 -0.04656 -1.17392 D21 0.00718 -0.00252 -0.00086 -0.00198 -0.00283 0.00435 D22 -3.13034 -0.00170 -0.00237 -0.00197 -0.00433 -3.13467 D23 -3.10279 0.00004 -0.00335 0.00507 0.00174 -3.10106 D24 0.04286 0.00086 -0.00485 0.00508 0.00024 0.04310 D25 -2.75769 0.00914 0.00437 -0.02241 -0.01804 -2.77573 D26 1.38008 -0.00085 0.00016 -0.00072 -0.00054 1.37954 D27 -0.71553 0.01312 0.00146 -0.01756 -0.01612 -0.73165 D28 0.35221 0.00723 0.00686 -0.02946 -0.02261 0.32960 D29 -1.79321 -0.00276 0.00265 -0.00778 -0.00511 -1.79832 D30 2.39437 0.01121 0.00395 -0.02462 -0.02069 2.37368 D31 0.02313 0.00089 -0.00199 0.00435 0.00235 0.02547 D32 -3.13011 0.00076 -0.00253 0.00758 0.00504 -3.12507 D33 -3.12252 0.00008 -0.00049 0.00433 0.00384 -3.11868 D34 0.00742 -0.00005 -0.00103 0.00756 0.00654 0.01396 D35 0.50113 -0.00367 0.02243 0.00018 0.02264 0.52377 D36 2.63813 -0.00073 0.01932 0.00883 0.02815 2.66629 D37 -1.64652 0.00660 0.02681 -0.02347 0.00332 -1.64320 D38 -1.68692 0.00051 -0.03466 0.00314 -0.03153 -1.71844 Item Value Threshold Converged? Maximum Force 0.043236 0.000450 NO RMS Force 0.008781 0.000300 NO Maximum Displacement 0.101636 0.001800 NO RMS Displacement 0.024528 0.001200 NO Predicted change in Energy=-1.107374D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.279942 -2.792776 0.342956 2 6 0 -1.929799 -2.805757 -0.009766 3 6 0 -1.280892 -1.610122 -0.357753 4 6 0 -1.985815 -0.390956 -0.298401 5 6 0 -3.338553 -0.389040 0.062020 6 6 0 -3.988355 -1.586567 0.366998 7 1 0 0.641744 -2.569343 -0.649566 8 1 0 -3.780543 -3.722513 0.610502 9 1 0 -1.374204 -3.741460 0.001936 10 6 0 0.147705 -1.589167 -0.746200 11 6 0 -1.273970 0.897682 -0.575433 12 1 0 -3.888636 0.550036 0.102839 13 1 0 -5.044323 -1.580862 0.631678 14 16 0 1.007841 -0.357740 0.276095 15 1 0 -1.796785 1.778480 -0.153169 16 1 0 -1.137953 1.073963 -1.661653 17 1 0 0.280054 -1.285173 -1.805347 18 8 0 0.034523 0.989709 0.013606 19 8 0 0.922149 -0.820046 1.651665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395517 0.000000 3 C 2.426081 1.404179 0.000000 4 C 2.802649 2.432635 1.409541 0.000000 5 C 2.420807 2.798261 2.429243 1.399931 0.000000 6 C 1.399059 2.421988 2.802887 2.425367 1.396182 7 H 4.051500 2.660464 2.168361 3.431145 4.593783 8 H 1.089309 2.156486 3.412913 3.891841 3.407086 9 H 2.155953 1.088284 2.163489 3.419086 3.886000 10 C 3.792584 2.517627 1.480614 2.487597 3.774589 11 C 4.299632 3.803360 2.517242 1.498017 2.514856 12 H 3.406252 3.887295 3.417419 2.160367 1.089091 13 H 2.159892 3.407649 3.891432 3.411069 2.157452 14 S 4.931425 3.834609 2.684869 3.048463 4.351775 15 H 4.831384 4.588408 3.433748 2.182493 2.668613 16 H 4.853684 4.290452 2.987457 2.173319 3.155007 17 H 4.422855 3.227962 2.153525 2.864380 4.169464 18 O 5.039974 4.273718 2.937233 2.466850 3.644301 19 O 4.823064 3.851883 3.084699 3.527482 4.567966 6 7 8 9 10 6 C 0.000000 7 H 4.841185 0.000000 8 H 2.159803 4.740697 0.000000 9 H 3.407436 2.421232 2.482172 0.000000 10 C 4.283247 1.101888 4.671503 2.740124 0.000000 11 C 3.798361 3.961782 5.388465 4.676007 2.869623 12 H 2.155178 5.551665 4.303961 4.974885 4.646407 13 H 1.088649 5.911856 2.486816 4.305174 5.371756 14 S 5.145896 2.425296 5.861924 4.147151 1.816957 15 H 4.049332 5.009631 5.897408 5.538264 3.933672 16 H 4.395297 4.179153 5.928926 5.100161 3.095680 17 H 4.798878 1.765146 5.316522 3.469321 1.109829 18 O 4.790159 3.670881 6.092294 4.936457 2.690858 19 O 5.133319 2.904192 5.623491 4.065649 2.634590 11 12 13 14 15 11 C 0.000000 12 H 2.723488 0.000000 13 H 4.670745 2.481131 0.000000 14 S 2.740045 4.982927 6.184752 0.000000 15 H 1.107903 2.439356 4.737897 3.551568 0.000000 16 H 1.108806 3.309712 5.250447 3.226310 1.790511 17 H 2.948310 4.938334 5.863063 2.392113 4.053261 18 O 1.437912 3.948728 5.725777 1.682815 2.000915 19 O 3.568402 5.236376 6.100655 1.453706 4.171614 16 17 18 19 16 H 0.000000 17 H 2.756250 0.000000 18 O 2.046531 2.923005 0.000000 19 O 4.336976 3.546767 2.597370 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.772550 -0.991857 -0.193751 2 6 0 1.541993 -1.446181 0.282470 3 6 0 0.499336 -0.536420 0.521051 4 6 0 0.684743 0.829746 0.227757 5 6 0 1.921643 1.273654 -0.254769 6 6 0 2.967332 0.369528 -0.450767 7 1 0 -0.902267 -2.077969 1.121821 8 1 0 3.579743 -1.700277 -0.375890 9 1 0 1.384252 -2.509465 0.452490 10 6 0 -0.815401 -0.982934 1.035161 11 6 0 -0.453919 1.789626 0.389420 12 1 0 2.071193 2.329391 -0.476520 13 1 0 3.931849 0.722624 -0.811580 14 16 0 -2.114207 -0.342779 -0.062399 15 1 0 -0.320565 2.719598 -0.197792 16 1 0 -0.609182 2.078057 1.448737 17 1 0 -1.016812 -0.580798 2.049775 18 8 0 -1.718477 1.292736 -0.081304 19 8 0 -1.906594 -0.958696 -1.362708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9551205 0.7937372 0.6548710 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3969448129 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.003939 0.002666 -0.001370 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756792224562E-01 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079971 -0.000177054 0.000365858 2 6 0.000755254 0.000292418 -0.000552516 3 6 -0.003033123 -0.001073492 0.000927258 4 6 0.001844047 -0.000602925 0.002080055 5 6 -0.001374787 0.000355113 -0.000670501 6 6 -0.000676900 0.000093380 -0.000370441 7 1 -0.000017496 -0.001615115 0.000778412 8 1 -0.000000384 -0.000030502 -0.000207634 9 1 -0.000138696 -0.000212816 -0.000806598 10 6 -0.000526023 0.000101605 -0.007985336 11 6 0.001517181 0.002088700 -0.000290488 12 1 -0.000137293 0.000215947 0.000462251 13 1 0.000163051 0.000096614 0.000288875 14 16 0.006003961 0.006594357 0.004619491 15 1 -0.000616371 0.000492746 0.001643065 16 1 0.000576730 -0.001575077 -0.000374437 17 1 -0.001396414 -0.001909984 -0.000371095 18 8 -0.002729590 -0.002265216 -0.004042118 19 8 -0.000293118 -0.000868700 0.004505898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007985336 RMS 0.002142421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.035400064 RMS 0.005901623 Search for a local minimum. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 DE= -4.49D-04 DEPred=-1.11D-03 R= 4.06D-01 Trust test= 4.06D-01 RLast= 1.38D-01 DXMaxT set to 9.92D-01 ITU= 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 ITU= 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00738 0.01018 0.01672 0.01994 0.02095 Eigenvalues --- 0.02136 0.02158 0.02226 0.02285 0.02635 Eigenvalues --- 0.02976 0.05209 0.06372 0.08022 0.09525 Eigenvalues --- 0.12264 0.13202 0.14428 0.15982 0.15999 Eigenvalues --- 0.16001 0.16009 0.16166 0.18911 0.21581 Eigenvalues --- 0.22000 0.22393 0.23274 0.24224 0.24865 Eigenvalues --- 0.25886 0.28405 0.32929 0.33622 0.33679 Eigenvalues --- 0.33688 0.33773 0.33907 0.38841 0.40011 Eigenvalues --- 0.41333 0.41878 0.43081 0.44692 0.48494 Eigenvalues --- 0.48562 0.50310 0.59667 0.76316 1.91286 Eigenvalues --- 8.22484 RFO step: Lambda=-4.29968146D-04 EMin= 7.38044350D-03 Quartic linear search produced a step of -0.36682. Iteration 1 RMS(Cart)= 0.02386214 RMS(Int)= 0.00030354 Iteration 2 RMS(Cart)= 0.00048484 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63715 -0.00034 0.00085 -0.00006 0.00078 2.63793 R2 2.64384 -0.00056 -0.00011 0.00032 0.00021 2.64404 R3 2.05850 -0.00002 0.00016 -0.00019 -0.00003 2.05847 R4 2.65351 -0.00028 -0.00108 0.00026 -0.00083 2.65268 R5 2.05656 0.00010 0.00007 0.00004 0.00011 2.05667 R6 2.66365 0.00280 0.00062 0.00092 0.00154 2.66519 R7 2.79795 0.00007 -0.00235 0.00351 0.00117 2.79912 R8 2.64549 0.00219 0.00056 0.00001 0.00057 2.64606 R9 2.83084 0.00484 0.00332 -0.00025 0.00307 2.83392 R10 2.63840 -0.00023 0.00058 -0.00026 0.00033 2.63873 R11 2.05808 0.00027 -0.00007 0.00021 0.00014 2.05822 R12 2.05725 -0.00009 0.00020 -0.00032 -0.00012 2.05713 R13 2.08227 0.00150 -0.00128 0.00215 0.00087 2.08314 R14 2.09727 -0.00034 -0.00142 -0.00227 -0.00369 2.09358 R15 2.09363 0.00131 -0.00100 0.00334 0.00234 2.09598 R16 2.09534 0.00019 0.00202 -0.00369 -0.00167 2.09367 R17 2.71726 0.00502 0.00184 0.00022 0.00206 2.71932 R18 3.18006 0.00014 -0.00975 -0.00342 -0.01316 3.16690 R19 2.74711 0.00456 -0.00196 0.00396 0.00201 2.74911 A1 2.09699 -0.00020 0.00026 0.00055 0.00081 2.09780 A2 2.09296 0.00005 -0.00019 -0.00046 -0.00065 2.09231 A3 2.09318 0.00016 -0.00006 -0.00011 -0.00016 2.09301 A4 2.09650 0.00100 -0.00092 0.00071 -0.00022 2.09627 A5 2.09348 -0.00044 0.00017 -0.00006 0.00012 2.09360 A6 2.09306 -0.00054 0.00077 -0.00061 0.00016 2.09322 A7 2.08855 0.00032 0.00126 -0.00178 -0.00049 2.08807 A8 2.12111 -0.00466 -0.00009 0.00234 0.00228 2.12340 A9 2.07298 0.00445 -0.00098 -0.00110 -0.00205 2.07094 A10 2.08895 -0.00269 -0.00039 0.00151 0.00108 2.09003 A11 2.09279 0.01210 -0.00023 -0.00185 -0.00213 2.09066 A12 2.10088 -0.00934 0.00067 0.00082 0.00145 2.10234 A13 2.09993 0.00165 -0.00068 -0.00029 -0.00095 2.09898 A14 2.09311 -0.00069 0.00057 0.00026 0.00082 2.09393 A15 2.09014 -0.00096 0.00011 0.00004 0.00014 2.09028 A16 2.09448 -0.00014 0.00050 -0.00049 0.00002 2.09449 A17 2.09422 0.00013 -0.00021 0.00040 0.00018 2.09439 A18 2.09446 0.00001 -0.00029 0.00011 -0.00019 2.09427 A19 1.97905 -0.00160 -0.00007 -0.00230 -0.00235 1.97670 A20 1.94907 -0.00229 -0.01109 0.01078 -0.00029 1.94878 A21 1.84822 0.00056 0.00312 0.00189 0.00505 1.85328 A22 1.97052 -0.00343 -0.00154 0.00276 0.00119 1.97171 A23 1.95651 -0.00757 -0.00410 0.00317 -0.00095 1.95556 A24 1.99514 0.02166 -0.00174 -0.00477 -0.00651 1.98863 A25 1.88060 0.00282 0.00810 0.00641 0.01449 1.89509 A26 1.79508 -0.01378 0.00125 -0.00533 -0.00409 1.79099 A27 1.85407 -0.00045 -0.00102 -0.00258 -0.00359 1.85047 A28 1.94781 -0.00133 0.01438 -0.00950 0.00489 1.95270 A29 2.14002 0.03540 0.01441 -0.00476 0.00965 2.14967 D1 -0.01350 0.00098 0.00172 -0.00181 -0.00009 -0.01359 D2 3.10910 0.00256 0.00261 0.00087 0.00348 3.11258 D3 3.13956 -0.00040 0.00041 -0.00016 0.00026 3.13982 D4 -0.02102 0.00119 0.00130 0.00252 0.00382 -0.01720 D5 -0.02094 -0.00083 -0.00053 0.00461 0.00408 -0.01687 D6 3.12960 -0.00077 0.00045 0.00240 0.00285 3.13246 D7 3.10917 0.00055 0.00077 0.00296 0.00373 3.11291 D8 -0.02346 0.00060 0.00176 0.00075 0.00251 -0.02095 D9 0.04317 0.00073 -0.00150 -0.00336 -0.00486 0.03831 D10 -3.13395 0.00469 0.00907 -0.02156 -0.01251 3.13673 D11 -3.07943 -0.00086 -0.00238 -0.00605 -0.00842 -3.08785 D12 0.02663 0.00310 0.00819 -0.02425 -0.01607 0.01056 D13 -0.03854 -0.00251 0.00011 0.00565 0.00576 -0.03278 D14 3.06704 -0.00036 0.00180 0.02095 0.02274 3.08978 D15 3.13760 -0.00618 -0.01017 0.02328 0.01310 -3.13249 D16 -0.04001 -0.00403 -0.00849 0.03858 0.03007 -0.00993 D17 -0.08345 -0.00206 0.01049 -0.00681 0.00369 -0.07976 D18 2.00289 -0.00411 0.00659 0.00181 0.00838 2.01127 D19 3.02292 0.00178 0.02098 -0.02487 -0.00386 3.01906 D20 -1.17392 -0.00026 0.01708 -0.01624 0.00082 -1.17310 D21 0.00435 0.00269 0.00104 -0.00283 -0.00179 0.00256 D22 -3.13467 0.00127 0.00159 -0.00480 -0.00321 -3.13788 D23 -3.10106 0.00008 -0.00064 -0.01815 -0.01881 -3.11987 D24 0.04310 -0.00134 -0.00009 -0.02012 -0.02022 0.02288 D25 -2.77573 -0.00779 0.00662 -0.02479 -0.01816 -2.79389 D26 1.37954 -0.00327 0.00020 -0.03765 -0.03746 1.34208 D27 -0.73165 -0.01296 0.00591 -0.03312 -0.02719 -0.75884 D28 0.32960 -0.00549 0.00829 -0.00937 -0.00107 0.32853 D29 -1.79832 -0.00096 0.00187 -0.02222 -0.02037 -1.81869 D30 2.37368 -0.01066 0.00759 -0.01769 -0.01010 2.36358 D31 0.02547 -0.00103 -0.00086 -0.00228 -0.00314 0.02233 D32 -3.12507 -0.00108 -0.00185 -0.00007 -0.00192 -3.12699 D33 -3.11868 0.00038 -0.00141 -0.00032 -0.00173 -3.12041 D34 0.01396 0.00033 -0.00240 0.00189 -0.00051 0.01345 D35 0.52377 -0.00340 -0.00831 -0.01172 -0.02003 0.50374 D36 2.66629 -0.00489 -0.01033 -0.01464 -0.02495 2.64134 D37 -1.64320 -0.00764 -0.00122 -0.01072 -0.01195 -1.65516 D38 -1.71844 -0.00096 0.01156 0.03909 0.05066 -1.66779 Item Value Threshold Converged? Maximum Force 0.035400 0.000450 NO RMS Force 0.005902 0.000300 NO Maximum Displacement 0.114378 0.001800 NO RMS Displacement 0.023721 0.001200 NO Predicted change in Energy=-4.646047D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.277924 -2.794040 0.340028 2 6 0 -1.930570 -2.809542 -0.024690 3 6 0 -1.279717 -1.613612 -0.366198 4 6 0 -1.981493 -0.392393 -0.293803 5 6 0 -3.331011 -0.387611 0.079601 6 6 0 -3.981535 -1.585413 0.382741 7 1 0 0.641929 -2.571841 -0.662408 8 1 0 -3.779762 -3.724472 0.602735 9 1 0 -1.379919 -3.748286 -0.030444 10 6 0 0.150076 -1.589417 -0.752402 11 6 0 -1.271132 0.893924 -0.593318 12 1 0 -3.877403 0.553054 0.133330 13 1 0 -5.034372 -1.578004 0.659326 14 16 0 1.001443 -0.345097 0.311148 15 1 0 -1.789861 1.781815 -0.177665 16 1 0 -1.127571 1.046122 -1.681308 17 1 0 0.283825 -1.272421 -1.805499 18 8 0 0.037623 0.989438 -0.002757 19 8 0 0.861622 -0.803856 1.684589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395931 0.000000 3 C 2.425901 1.403740 0.000000 4 C 2.801853 2.432617 1.410356 0.000000 5 C 2.421062 2.799618 2.430971 1.400233 0.000000 6 C 1.399168 2.423005 2.803842 2.425114 1.396354 7 H 4.052098 2.661002 2.167641 3.430481 4.594093 8 H 1.089294 2.156449 3.412446 3.891054 3.407300 9 H 2.156446 1.088342 2.163239 3.419541 3.887545 10 C 3.794167 2.519396 1.481231 2.487321 3.775518 11 C 4.301096 3.804452 2.517815 1.499644 2.517589 12 H 3.406630 3.888725 3.419348 2.161200 1.089165 13 H 2.160046 3.408541 3.892352 3.410894 2.157442 14 S 4.930633 3.844864 2.696593 3.044029 4.338846 15 H 4.839503 4.596060 3.438708 2.185725 2.673526 16 H 4.843208 4.272627 2.971001 2.173403 3.164102 17 H 4.427716 3.230722 2.152362 2.862051 4.171754 18 O 5.042327 4.278611 2.939956 2.463939 3.640157 19 O 4.785867 3.839369 3.073559 3.488071 4.508594 6 7 8 9 10 6 C 0.000000 7 H 4.841673 0.000000 8 H 2.159788 4.741360 0.000000 9 H 3.408394 2.423070 2.482082 0.000000 10 C 4.284714 1.102350 4.673166 2.742776 0.000000 11 C 3.800801 3.959306 5.390116 4.677475 2.865680 12 H 2.155479 5.551803 4.304312 4.976521 4.647073 13 H 1.088585 5.912282 2.486880 4.305918 5.373230 14 S 5.135522 2.456715 5.862177 4.167645 1.845073 15 H 4.056565 5.010279 5.906601 5.547228 3.931779 16 H 4.396634 4.154389 5.916886 5.076946 3.072673 17 H 4.804129 1.767312 5.322113 3.471134 1.107876 18 O 4.788747 3.671925 6.095900 4.945323 2.687957 19 O 5.075610 2.946596 5.589531 4.078666 2.657505 11 12 13 14 15 11 C 0.000000 12 H 2.727060 0.000000 13 H 4.673491 2.481261 0.000000 14 S 2.741866 4.964014 6.170280 0.000000 15 H 1.109143 2.442213 4.745081 3.543173 0.000000 16 H 1.107924 3.331306 5.256206 3.230801 1.800227 17 H 2.929219 4.940367 5.869579 2.419731 4.034647 18 O 1.439002 3.941621 5.723220 1.675849 1.999538 19 O 3.552459 5.167782 6.034336 1.454769 4.145365 16 17 18 19 16 H 0.000000 17 H 2.717187 0.000000 18 O 2.044120 2.902844 0.000000 19 O 4.325342 3.568490 2.596539 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.776228 -0.973842 -0.189897 2 6 0 1.554556 -1.437294 0.301382 3 6 0 0.503014 -0.537490 0.536115 4 6 0 0.672447 0.828606 0.229231 5 6 0 1.899965 1.281682 -0.269342 6 6 0 2.953299 0.386343 -0.465964 7 1 0 -0.883863 -2.088214 1.144796 8 1 0 3.590266 -1.675109 -0.369141 9 1 0 1.412221 -2.499821 0.489171 10 6 0 -0.809219 -0.992398 1.051042 11 6 0 -0.470487 1.781394 0.415858 12 1 0 2.035921 2.336481 -0.504281 13 1 0 3.910053 0.745581 -0.840916 14 16 0 -2.114296 -0.354758 -0.086711 15 1 0 -0.352418 2.718283 -0.165948 16 1 0 -0.622986 2.044300 1.481278 17 1 0 -1.017919 -0.581344 2.058449 18 8 0 -1.733789 1.276986 -0.053574 19 8 0 -1.856380 -0.945240 -1.390998 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9448475 0.7948538 0.6592307 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4349336977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.002423 0.001208 -0.003569 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.762229504494E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000257759 -0.000118430 0.000302554 2 6 0.000382213 0.000133631 -0.000534115 3 6 -0.001645556 0.000265342 0.001450597 4 6 0.001314076 0.000018682 0.000391432 5 6 -0.000685532 0.000294091 -0.000558074 6 6 -0.000465396 0.000039141 -0.000342041 7 1 0.000227109 0.000209839 0.001098899 8 1 -0.000021716 -0.000020210 -0.000214217 9 1 -0.000159254 -0.000122433 -0.000609578 10 6 0.002043021 0.003428552 -0.002540246 11 6 0.001197234 0.000472228 0.001847950 12 1 -0.000048615 0.000137778 0.000362699 13 1 0.000167919 0.000066949 0.000274892 14 16 0.000307968 -0.001504391 -0.000168391 15 1 -0.000515392 -0.000062545 0.000623913 16 1 0.000109989 -0.001016600 -0.000410881 17 1 -0.000518980 -0.001281969 0.000312609 18 8 -0.001949400 -0.000211878 -0.003747903 19 8 0.000002553 -0.000727776 0.002459903 ------------------------------------------------------------------- Cartesian Forces: Max 0.003747903 RMS 0.001098691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006338306 RMS 0.001482007 Search for a local minimum. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 29 DE= -5.44D-04 DEPred=-4.65D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.6686D+00 3.0733D-01 Trust test= 1.17D+00 RLast= 1.02D-01 DXMaxT set to 9.92D-01 ITU= 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 ITU= -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00757 0.01123 0.01663 0.01851 0.02006 Eigenvalues --- 0.02115 0.02141 0.02159 0.02283 0.02370 Eigenvalues --- 0.02934 0.05118 0.06205 0.07972 0.09590 Eigenvalues --- 0.11879 0.13184 0.14592 0.15994 0.15999 Eigenvalues --- 0.16002 0.16016 0.16239 0.18898 0.21508 Eigenvalues --- 0.22000 0.22389 0.23130 0.24142 0.24912 Eigenvalues --- 0.25831 0.28451 0.32605 0.33590 0.33671 Eigenvalues --- 0.33686 0.33721 0.33904 0.38827 0.39976 Eigenvalues --- 0.41376 0.41827 0.42752 0.44621 0.48039 Eigenvalues --- 0.48562 0.50099 0.59049 0.74233 1.66452 Eigenvalues --- 9.41136 RFO step: Lambda=-2.73013350D-04 EMin= 7.57009832D-03 Quartic linear search produced a step of 0.20012. Iteration 1 RMS(Cart)= 0.01883570 RMS(Int)= 0.00017724 Iteration 2 RMS(Cart)= 0.00029535 RMS(Int)= 0.00000832 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63793 0.00054 0.00016 -0.00052 -0.00037 2.63756 R2 2.64404 0.00107 0.00004 0.00048 0.00052 2.64456 R3 2.05847 -0.00002 -0.00001 -0.00012 -0.00013 2.05834 R4 2.65268 -0.00068 -0.00017 -0.00012 -0.00029 2.65240 R5 2.05667 0.00003 0.00002 -0.00015 -0.00013 2.05654 R6 2.66519 -0.00290 0.00031 -0.00125 -0.00094 2.66425 R7 2.79912 0.00202 0.00023 0.00561 0.00585 2.80497 R8 2.64606 0.00018 0.00011 0.00027 0.00039 2.64645 R9 2.83392 -0.00314 0.00062 -0.00284 -0.00223 2.83169 R10 2.63873 0.00035 0.00007 -0.00013 -0.00006 2.63867 R11 2.05822 0.00016 0.00003 0.00020 0.00023 2.05845 R12 2.05713 -0.00009 -0.00002 -0.00037 -0.00039 2.05673 R13 2.08314 0.00000 0.00017 0.00050 0.00068 2.08382 R14 2.09358 -0.00073 -0.00074 0.00086 0.00012 2.09370 R15 2.09598 0.00042 0.00047 0.00072 0.00119 2.09717 R16 2.09367 0.00028 -0.00033 0.00150 0.00116 2.09484 R17 2.71932 -0.00225 0.00041 -0.00605 -0.00564 2.71368 R18 3.16690 0.00239 -0.00263 0.00936 0.00672 3.17362 R19 2.74911 0.00255 0.00040 0.00303 0.00343 2.75255 A1 2.09780 0.00029 0.00016 0.00049 0.00065 2.09845 A2 2.09231 -0.00018 -0.00013 -0.00016 -0.00028 2.09203 A3 2.09301 -0.00011 -0.00003 -0.00031 -0.00034 2.09268 A4 2.09627 -0.00084 -0.00004 0.00000 -0.00006 2.09621 A5 2.09360 0.00041 0.00002 0.00027 0.00029 2.09389 A6 2.09322 0.00044 0.00003 -0.00019 -0.00016 2.09306 A7 2.08807 0.00045 -0.00010 -0.00034 -0.00044 2.08763 A8 2.12340 0.00285 0.00046 0.00079 0.00125 2.12464 A9 2.07094 -0.00329 -0.00041 -0.00031 -0.00072 2.07022 A10 2.09003 0.00173 0.00022 0.00121 0.00139 2.09142 A11 2.09066 -0.00634 -0.00043 -0.00014 -0.00061 2.09006 A12 2.10234 0.00461 0.00029 -0.00089 -0.00064 2.10170 A13 2.09898 -0.00149 -0.00019 -0.00069 -0.00088 2.09809 A14 2.09393 0.00082 0.00016 0.00024 0.00040 2.09432 A15 2.09028 0.00067 0.00003 0.00046 0.00048 2.09076 A16 2.09449 -0.00014 0.00000 -0.00031 -0.00031 2.09418 A17 2.09439 0.00010 0.00004 0.00002 0.00006 2.09445 A18 2.09427 0.00004 -0.00004 0.00028 0.00024 2.09452 A19 1.97670 -0.00003 -0.00047 0.00106 0.00059 1.97729 A20 1.94878 -0.00064 -0.00006 0.00736 0.00729 1.95607 A21 1.85328 0.00021 0.00101 -0.00237 -0.00137 1.85191 A22 1.97171 0.00183 0.00024 -0.00064 -0.00042 1.97130 A23 1.95556 -0.00087 -0.00019 -0.00495 -0.00514 1.95042 A24 1.98863 -0.00468 -0.00130 0.00687 0.00556 1.99419 A25 1.89509 0.00047 0.00290 -0.00031 0.00258 1.89767 A26 1.79099 0.00172 -0.00082 0.00127 0.00045 1.79144 A27 1.85047 0.00188 -0.00072 -0.00195 -0.00267 1.84781 A28 1.95270 0.00027 0.00098 -0.00432 -0.00335 1.94935 A29 2.14967 -0.00065 0.00193 -0.00327 -0.00134 2.14833 D1 -0.01359 0.00005 -0.00002 0.00186 0.00184 -0.01175 D2 3.11258 0.00035 0.00070 0.00862 0.00933 3.12190 D3 3.13982 -0.00010 0.00005 -0.00119 -0.00114 3.13868 D4 -0.01720 0.00020 0.00076 0.00558 0.00635 -0.01085 D5 -0.01687 0.00006 0.00082 0.00487 0.00569 -0.01118 D6 3.13246 0.00015 0.00057 0.00570 0.00627 3.13872 D7 3.11291 0.00020 0.00075 0.00792 0.00867 3.12157 D8 -0.02095 0.00029 0.00050 0.00874 0.00925 -0.01171 D9 0.03831 -0.00012 -0.00097 -0.00922 -0.01019 0.02813 D10 3.13673 0.00013 -0.00250 -0.00521 -0.00771 3.12901 D11 -3.08785 -0.00042 -0.00168 -0.01599 -0.01767 -3.10553 D12 0.01056 -0.00017 -0.00322 -0.01198 -0.01520 -0.00464 D13 -0.03278 0.00006 0.00115 0.00987 0.01102 -0.02176 D14 3.08978 0.00017 0.00455 0.02058 0.02514 3.11491 D15 -3.13249 -0.00033 0.00262 0.00595 0.00857 -3.12391 D16 -0.00993 -0.00022 0.00602 0.01666 0.02269 0.01275 D17 -0.07976 -0.00118 0.00074 -0.02419 -0.02346 -0.10322 D18 2.01127 -0.00138 0.00168 -0.02120 -0.01952 1.99175 D19 3.01906 -0.00084 -0.00077 -0.02022 -0.02100 2.99806 D20 -1.17310 -0.00105 0.00017 -0.01722 -0.01706 -1.19015 D21 0.00256 0.00001 -0.00036 -0.00321 -0.00356 -0.00100 D22 -3.13788 -0.00022 -0.00064 -0.00834 -0.00898 3.13633 D23 -3.11987 0.00003 -0.00376 -0.01400 -0.01777 -3.13764 D24 0.02288 -0.00020 -0.00405 -0.01913 -0.02318 -0.00031 D25 -2.79389 0.00012 -0.00363 -0.00729 -0.01091 -2.80480 D26 1.34208 -0.00122 -0.00750 -0.00258 -0.01007 1.33200 D27 -0.75884 0.00039 -0.00544 -0.00131 -0.00674 -0.76558 D28 0.32853 0.00019 -0.00021 0.00352 0.00330 0.33184 D29 -1.81869 -0.00114 -0.00408 0.00823 0.00415 -1.81454 D30 2.36358 0.00046 -0.00202 0.00950 0.00748 2.37106 D31 0.02233 -0.00009 -0.00063 -0.00418 -0.00481 0.01752 D32 -3.12699 -0.00018 -0.00038 -0.00500 -0.00539 -3.13238 D33 -3.12041 0.00014 -0.00035 0.00094 0.00059 -3.11982 D34 0.01345 0.00005 -0.00010 0.00011 0.00001 0.01346 D35 0.50374 -0.00311 -0.00401 -0.02646 -0.03048 0.47327 D36 2.64134 -0.00229 -0.00499 -0.02263 -0.02762 2.61372 D37 -1.65516 -0.00036 -0.00239 -0.02318 -0.02558 -1.68073 D38 -1.66779 -0.00063 0.01014 0.02736 0.03750 -1.63029 Item Value Threshold Converged? Maximum Force 0.006338 0.000450 NO RMS Force 0.001482 0.000300 NO Maximum Displacement 0.068299 0.001800 NO RMS Displacement 0.018886 0.001200 NO Predicted change in Energy=-1.577018D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.280311 -2.795014 0.331787 2 6 0 -1.934709 -2.812692 -0.038506 3 6 0 -1.278779 -1.615700 -0.365659 4 6 0 -1.977513 -0.393839 -0.284875 5 6 0 -3.325403 -0.385979 0.095071 6 6 0 -3.978557 -1.583734 0.392551 7 1 0 0.650907 -2.570217 -0.646220 8 1 0 -3.786210 -3.726545 0.582250 9 1 0 -1.390903 -3.754939 -0.066587 10 6 0 0.154983 -1.590693 -0.748958 11 6 0 -1.270658 0.889242 -0.600239 12 1 0 -3.866526 0.556942 0.163133 13 1 0 -5.028479 -1.574554 0.679160 14 16 0 1.000047 -0.339584 0.321609 15 1 0 -1.787196 1.780555 -0.187512 16 1 0 -1.138900 1.028032 -1.692136 17 1 0 0.298780 -1.282464 -1.803400 18 8 0 0.042868 0.994910 -0.029594 19 8 0 0.830807 -0.775378 1.701131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395734 0.000000 3 C 2.425560 1.403589 0.000000 4 C 2.800570 2.431744 1.409858 0.000000 5 C 2.421057 2.800144 2.431699 1.400439 0.000000 6 C 1.399442 2.423523 2.804408 2.424651 1.396324 7 H 4.057278 2.667119 2.171061 3.431586 4.596896 8 H 1.089227 2.156043 3.411950 3.889758 3.407208 9 H 2.156391 1.088275 2.162951 3.418882 3.888228 10 C 3.797321 2.522864 1.484324 2.489050 3.778467 11 C 4.298967 3.802739 2.515915 1.498465 2.516272 12 H 3.407007 3.889345 3.420005 2.161728 1.089287 13 H 2.160157 3.408730 3.892761 3.410549 2.157391 14 S 4.934643 3.854703 2.700714 3.039182 4.331627 15 H 4.840959 4.598030 3.438717 2.184877 2.672041 16 H 4.826757 4.256638 2.961153 2.169187 3.158217 17 H 4.433590 3.231861 2.160287 2.876992 4.188387 18 O 5.053478 4.290539 2.945331 2.464900 3.642478 19 O 4.780725 3.850334 3.070524 3.460701 4.472711 6 7 8 9 10 6 C 0.000000 7 H 4.846043 0.000000 8 H 2.159774 4.747024 0.000000 9 H 3.408943 2.430746 2.481792 0.000000 10 C 4.288268 1.102708 4.676215 2.745789 0.000000 11 C 3.799205 3.957573 5.388114 4.676287 2.864375 12 H 2.155846 5.553502 4.304691 4.977328 4.649385 13 H 1.088377 5.916367 2.486702 4.306063 5.376622 14 S 5.132196 2.456484 5.869215 4.187121 1.850815 15 H 4.056719 5.008391 5.909038 5.550978 3.930979 16 H 4.385304 4.152680 5.898058 5.057937 3.069436 17 H 4.817528 1.766739 5.324660 3.461890 1.107940 18 O 4.795776 3.668797 6.109691 4.961666 2.686149 19 O 5.049337 2.960383 5.592685 4.115653 2.669160 11 12 13 14 15 11 C 0.000000 12 H 2.726114 0.000000 13 H 4.672084 2.481872 0.000000 14 S 2.741517 4.951001 6.164098 0.000000 15 H 1.109772 2.437990 4.744869 3.538773 0.000000 16 H 1.108540 3.332251 5.246458 3.240468 1.802907 17 H 2.937182 4.959883 5.884565 2.428263 4.042830 18 O 1.436019 3.938569 5.729139 1.679407 1.997827 19 O 3.533188 5.119126 6.001195 1.456585 4.117488 16 17 18 19 16 H 0.000000 17 H 2.723545 0.000000 18 O 2.040029 2.897984 0.000000 19 O 4.318136 3.580772 2.598110 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.784149 -0.959556 -0.184823 2 6 0 1.567800 -1.432339 0.310199 3 6 0 0.505818 -0.542658 0.535418 4 6 0 0.664365 0.823809 0.226663 5 6 0 1.886340 1.286997 -0.276790 6 6 0 2.947109 0.400297 -0.472371 7 1 0 -0.881813 -2.105913 1.122118 8 1 0 3.606563 -1.653019 -0.355584 9 1 0 1.439770 -2.493472 0.515012 10 6 0 -0.807861 -1.008330 1.045923 11 6 0 -0.478676 1.770399 0.433593 12 1 0 2.010241 2.341327 -0.520883 13 1 0 3.898075 0.765364 -0.855717 14 16 0 -2.113782 -0.365188 -0.097079 15 1 0 -0.369119 2.713304 -0.141318 16 1 0 -0.616122 2.020555 1.504757 17 1 0 -1.024320 -0.614636 2.058683 18 8 0 -1.746983 1.271819 -0.019142 19 8 0 -1.835145 -0.917097 -1.415941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9432711 0.7939102 0.6608012 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4175280417 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.004348 0.000473 -0.002200 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.764390402647E-01 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075579 -0.000043569 0.000162978 2 6 0.000740927 0.000079272 -0.000844322 3 6 0.000507996 0.000217218 0.000388934 4 6 0.000803103 -0.000388291 -0.000079221 5 6 -0.000454634 0.000150969 -0.000023515 6 6 -0.000180752 -0.000059060 -0.000189335 7 1 -0.000290552 0.000284108 0.000896415 8 1 -0.000025242 -0.000035440 -0.000089199 9 1 -0.000071992 -0.000091699 -0.000220325 10 6 0.001732028 0.003582353 0.000033172 11 6 0.000329166 0.001473195 0.001180094 12 1 -0.000058143 0.000036159 0.000111363 13 1 0.000053585 0.000041828 0.000171608 14 16 -0.002108995 -0.001762104 -0.000663445 15 1 -0.000479408 -0.000127061 0.000395126 16 1 -0.000089855 -0.000709346 -0.000439890 17 1 -0.001008309 -0.000949713 0.001098104 18 8 0.000553772 -0.001184003 -0.002262188 19 8 0.000122884 -0.000514816 0.000373646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003582353 RMS 0.000867851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.010210668 RMS 0.002316042 Search for a local minimum. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 29 30 DE= -2.16D-04 DEPred=-1.58D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 9.72D-02 DXNew= 1.6686D+00 2.9173D-01 Trust test= 1.37D+00 RLast= 9.72D-02 DXMaxT set to 9.92D-01 ITU= 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 ITU= 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01060 0.01382 0.01867 0.02003 Eigenvalues --- 0.02112 0.02138 0.02158 0.02284 0.02321 Eigenvalues --- 0.02887 0.04956 0.06114 0.07925 0.09745 Eigenvalues --- 0.11628 0.13293 0.14573 0.15989 0.15999 Eigenvalues --- 0.16008 0.16012 0.16255 0.19441 0.21372 Eigenvalues --- 0.22003 0.22476 0.23080 0.24171 0.24906 Eigenvalues --- 0.26000 0.28550 0.32452 0.33563 0.33664 Eigenvalues --- 0.33686 0.33707 0.33998 0.38789 0.39910 Eigenvalues --- 0.41351 0.41829 0.42317 0.44594 0.47799 Eigenvalues --- 0.48588 0.49991 0.58939 0.78054 1.58434 Eigenvalues --- 9.97717 RFO step: Lambda=-1.45945334D-04 EMin= 7.65937696D-03 Quartic linear search produced a step of 0.58974. Iteration 1 RMS(Cart)= 0.01943750 RMS(Int)= 0.00014150 Iteration 2 RMS(Cart)= 0.00020610 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63756 0.00081 -0.00022 0.00052 0.00030 2.63785 R2 2.64456 0.00109 0.00031 0.00022 0.00053 2.64509 R3 2.05834 0.00002 -0.00007 0.00004 -0.00004 2.05830 R4 2.65240 -0.00081 -0.00017 -0.00043 -0.00060 2.65180 R5 2.05654 0.00005 -0.00007 0.00008 0.00001 2.05655 R6 2.66425 -0.00307 -0.00056 -0.00101 -0.00157 2.66268 R7 2.80497 -0.00006 0.00345 0.00121 0.00465 2.80962 R8 2.64645 -0.00006 0.00023 0.00052 0.00076 2.64720 R9 2.83169 -0.00291 -0.00131 0.00227 0.00096 2.83265 R10 2.63867 0.00047 -0.00003 0.00038 0.00035 2.63902 R11 2.05845 0.00007 0.00014 0.00005 0.00019 2.05864 R12 2.05673 -0.00001 -0.00023 -0.00005 -0.00028 2.05645 R13 2.08382 -0.00030 0.00040 0.00172 0.00211 2.08593 R14 2.09370 -0.00144 0.00007 -0.00321 -0.00314 2.09056 R15 2.09717 0.00027 0.00070 0.00092 0.00162 2.09879 R16 2.09484 0.00033 0.00069 -0.00041 0.00028 2.09512 R17 2.71368 -0.00258 -0.00332 -0.00105 -0.00437 2.70931 R18 3.17362 0.00062 0.00397 -0.00357 0.00040 3.17402 R19 2.75255 0.00049 0.00202 0.00248 0.00450 2.75705 A1 2.09845 0.00028 0.00038 0.00013 0.00049 2.09894 A2 2.09203 -0.00015 -0.00017 -0.00012 -0.00028 2.09175 A3 2.09268 -0.00013 -0.00020 -0.00001 -0.00020 2.09247 A4 2.09621 -0.00108 -0.00003 -0.00079 -0.00086 2.09535 A5 2.09389 0.00050 0.00017 -0.00019 -0.00001 2.09388 A6 2.09306 0.00059 -0.00009 0.00098 0.00090 2.09395 A7 2.08763 0.00064 -0.00026 0.00123 0.00093 2.08856 A8 2.12464 0.00315 0.00073 -0.00099 -0.00024 2.12440 A9 2.07022 -0.00381 -0.00042 -0.00005 -0.00047 2.06975 A10 2.09142 0.00190 0.00082 -0.00004 0.00072 2.09214 A11 2.09006 -0.00827 -0.00036 -0.00153 -0.00192 2.08814 A12 2.10170 0.00637 -0.00038 0.00159 0.00118 2.10288 A13 2.09809 -0.00170 -0.00052 -0.00055 -0.00108 2.09701 A14 2.09432 0.00091 0.00023 0.00052 0.00076 2.09508 A15 2.09076 0.00079 0.00028 0.00003 0.00032 2.09108 A16 2.09418 -0.00002 -0.00018 0.00027 0.00008 2.09426 A17 2.09445 0.00003 0.00004 -0.00002 0.00002 2.09447 A18 2.09452 -0.00001 0.00014 -0.00025 -0.00010 2.09442 A19 1.97729 -0.00050 0.00035 -0.00768 -0.00734 1.96995 A20 1.95607 -0.00126 0.00430 -0.00244 0.00186 1.95794 A21 1.85191 0.00070 -0.00081 0.00212 0.00131 1.85322 A22 1.97130 0.00238 -0.00025 -0.00014 -0.00039 1.97090 A23 1.95042 0.00114 -0.00303 -0.00481 -0.00785 1.94257 A24 1.99419 -0.01021 0.00328 -0.00266 0.00062 1.99481 A25 1.89767 -0.00015 0.00152 0.00616 0.00768 1.90535 A26 1.79144 0.00539 0.00026 0.00178 0.00204 1.79348 A27 1.84781 0.00190 -0.00157 0.00065 -0.00093 1.84688 A28 1.94935 0.00111 -0.00197 -0.00034 -0.00232 1.94704 A29 2.14833 -0.00941 -0.00079 -0.00004 -0.00082 2.14751 D1 -0.01175 -0.00019 0.00109 0.00156 0.00264 -0.00910 D2 3.12190 -0.00043 0.00550 0.00099 0.00649 3.12839 D3 3.13868 0.00007 -0.00067 0.00200 0.00133 3.14001 D4 -0.01085 -0.00017 0.00374 0.00143 0.00517 -0.00568 D5 -0.01118 0.00028 0.00335 0.00424 0.00759 -0.00359 D6 3.13872 0.00031 0.00370 0.00387 0.00756 -3.13690 D7 3.12157 0.00002 0.00511 0.00380 0.00891 3.13048 D8 -0.01171 0.00005 0.00545 0.00343 0.00888 -0.00283 D9 0.02813 -0.00035 -0.00601 -0.00936 -0.01537 0.01276 D10 3.12901 -0.00114 -0.00455 -0.00392 -0.00846 3.12055 D11 -3.10553 -0.00011 -0.01042 -0.00879 -0.01921 -3.12474 D12 -0.00464 -0.00091 -0.00896 -0.00335 -0.01231 -0.01694 D13 -0.02176 0.00079 0.00650 0.01143 0.01794 -0.00382 D14 3.11491 0.00024 0.01482 0.01581 0.03064 -3.13764 D15 -3.12391 0.00140 0.00506 0.00618 0.01125 -3.11267 D16 0.01275 0.00085 0.01338 0.01056 0.02394 0.03670 D17 -0.10322 -0.00019 -0.01383 -0.02099 -0.03482 -0.13804 D18 1.99175 -0.00056 -0.01151 -0.02551 -0.03701 1.95474 D19 2.99806 -0.00088 -0.01238 -0.01557 -0.02796 2.97010 D20 -1.19015 -0.00125 -0.01006 -0.02009 -0.03015 -1.22030 D21 -0.00100 -0.00073 -0.00210 -0.00574 -0.00783 -0.00883 D22 3.13633 -0.00047 -0.00529 -0.00447 -0.00975 3.12658 D23 -3.13764 -0.00013 -0.01048 -0.01014 -0.02063 3.12492 D24 -0.00031 0.00012 -0.01367 -0.00887 -0.02255 -0.02286 D25 -2.80480 0.00228 -0.00644 -0.00628 -0.01271 -2.81751 D26 1.33200 -0.00018 -0.00594 -0.01063 -0.01656 1.31545 D27 -0.76558 0.00384 -0.00398 -0.00593 -0.00991 -0.77549 D28 0.33184 0.00172 0.00195 -0.00188 0.00006 0.33190 D29 -1.81454 -0.00075 0.00244 -0.00623 -0.00378 -1.81832 D30 2.37106 0.00328 0.00441 -0.00153 0.00287 2.37393 D31 0.01752 0.00018 -0.00284 -0.00212 -0.00496 0.01257 D32 -3.13238 0.00015 -0.00318 -0.00175 -0.00493 -3.13731 D33 -3.11982 -0.00008 0.00035 -0.00339 -0.00304 -3.12286 D34 0.01346 -0.00011 0.00001 -0.00302 -0.00302 0.01045 D35 0.47327 -0.00172 -0.01797 0.00226 -0.01572 0.45755 D36 2.61372 -0.00080 -0.01629 0.00181 -0.01447 2.59924 D37 -1.68073 0.00196 -0.01508 0.00958 -0.00550 -1.68623 D38 -1.63029 0.00030 0.02211 0.00122 0.02334 -1.60695 Item Value Threshold Converged? Maximum Force 0.010211 0.000450 NO RMS Force 0.002316 0.000300 NO Maximum Displacement 0.074982 0.001800 NO RMS Displacement 0.019474 0.001200 NO Predicted change in Energy=-1.151083D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.282113 -2.796210 0.319911 2 6 0 -1.937766 -2.814209 -0.055481 3 6 0 -1.277734 -1.614551 -0.362644 4 6 0 -1.974523 -0.393009 -0.275010 5 6 0 -3.320527 -0.383862 0.112984 6 6 0 -3.975203 -1.582943 0.402533 7 1 0 0.654829 -2.566530 -0.614710 8 1 0 -3.791527 -3.729512 0.556170 9 1 0 -1.400102 -3.759032 -0.106265 10 6 0 0.159870 -1.588005 -0.740965 11 6 0 -1.270401 0.887668 -0.608168 12 1 0 -3.857969 0.560151 0.195206 13 1 0 -5.021982 -1.573356 0.699855 14 16 0 0.997457 -0.332586 0.324860 15 1 0 -1.785967 1.783309 -0.201328 16 1 0 -1.145703 1.005574 -1.703492 17 1 0 0.308037 -1.301831 -1.799266 18 8 0 0.045755 0.999450 -0.050721 19 8 0 0.809818 -0.752169 1.709536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395892 0.000000 3 C 2.424816 1.403271 0.000000 4 C 2.799839 2.431410 1.409028 0.000000 5 C 2.421512 2.801249 2.431836 1.400840 0.000000 6 C 1.399720 2.424241 2.804074 2.424403 1.396508 7 H 4.052873 2.663762 2.169009 3.428276 4.593151 8 H 1.089208 2.155998 3.411222 3.889038 3.407584 9 H 2.156529 1.088279 2.163215 3.418851 3.889457 10 C 3.799009 2.524587 1.486788 2.490133 3.780524 11 C 4.298753 3.801938 2.514247 1.498971 2.517909 12 H 3.407686 3.890544 3.420255 2.162635 1.089387 13 H 2.160295 3.409199 3.892299 3.410365 2.157374 14 S 4.938034 3.862465 2.700480 3.032517 4.323483 15 H 4.845838 4.602335 3.439445 2.185714 2.674004 16 H 4.807491 4.234861 2.946245 2.164148 3.155943 17 H 4.428686 3.220513 2.162486 2.891262 4.203076 18 O 5.061532 4.298647 2.946510 2.463893 3.643104 19 O 4.780487 3.862189 3.065209 3.438018 4.443465 6 7 8 9 10 6 C 0.000000 7 H 4.841427 0.000000 8 H 2.159884 4.742739 0.000000 9 H 3.409602 2.429675 2.481654 0.000000 10 C 4.290273 1.103827 4.677836 2.747674 0.000000 11 C 3.800182 3.954496 5.387960 4.675527 2.862215 12 H 2.156288 5.549545 4.305336 4.978688 4.651240 13 H 1.088227 5.911062 2.486699 4.306393 5.378454 14 S 5.128037 2.447588 5.875966 4.204127 1.847596 15 H 4.060672 5.004944 5.915004 5.556571 3.929791 16 H 4.375138 4.145755 5.876010 5.031632 3.059025 17 H 4.824219 1.767173 5.314898 3.438289 1.106278 18 O 4.800238 3.661320 6.120141 4.973604 2.680370 19 O 5.029399 2.952634 5.600642 4.149952 2.669458 11 12 13 14 15 11 C 0.000000 12 H 2.729136 0.000000 13 H 4.673534 2.482226 0.000000 14 S 2.739113 4.938517 6.157416 0.000000 15 H 1.110630 2.438555 4.748802 3.535723 0.000000 16 H 1.108687 3.340635 5.239512 3.240065 1.808675 17 H 2.950269 4.980011 5.893084 2.434471 4.056643 18 O 1.433705 3.936055 5.732769 1.679618 1.998080 19 O 3.519677 5.079726 5.975256 1.458967 4.100994 16 17 18 19 16 H 0.000000 17 H 2.728855 0.000000 18 O 2.037465 2.902084 0.000000 19 O 4.308420 3.586866 2.598166 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.791744 -0.947098 -0.177071 2 6 0 1.579051 -1.427671 0.319857 3 6 0 0.507179 -0.546752 0.530191 4 6 0 0.657232 0.820123 0.222787 5 6 0 1.874537 1.291355 -0.285602 6 6 0 2.941867 0.411595 -0.478124 7 1 0 -0.877554 -2.123318 1.079328 8 1 0 3.621989 -1.633594 -0.337658 9 1 0 1.463586 -2.487029 0.540721 10 6 0 -0.808637 -1.022624 1.032896 11 6 0 -0.486406 1.761535 0.452466 12 1 0 1.989054 2.345042 -0.537386 13 1 0 3.887723 0.780998 -0.869449 14 16 0 -2.112105 -0.371763 -0.103309 15 1 0 -0.383732 2.712713 -0.111642 16 1 0 -0.610438 1.989157 1.530423 17 1 0 -1.022369 -0.656955 2.054883 18 8 0 -1.756545 1.265942 0.009021 19 8 0 -1.820204 -0.893641 -1.434107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9450036 0.7935292 0.6621697 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4818551212 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004024 0.000319 -0.001820 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.765823105638E-01 A.U. after 14 cycles NFock= 13 Conv=0.80D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162658 0.000089699 0.000068102 2 6 0.000571404 0.000037351 -0.000611493 3 6 0.001611150 0.000049457 -0.000715444 4 6 0.000050050 0.000076015 -0.000299954 5 6 -0.000063462 -0.000060859 0.000116787 6 6 0.000163944 -0.000070874 -0.000088201 7 1 -0.000317849 0.000249900 0.000288546 8 1 -0.000025353 -0.000025207 -0.000034750 9 1 -0.000004520 -0.000008078 0.000081639 10 6 0.000421741 0.001400042 0.001533684 11 6 -0.000854949 0.001153889 0.001315024 12 1 0.000001253 -0.000046228 -0.000058397 13 1 -0.000037238 0.000012694 0.000070502 14 16 -0.002244495 -0.001264829 0.000923787 15 1 -0.000178759 -0.000410044 -0.000060973 16 1 -0.000302530 -0.000046903 -0.000505639 17 1 -0.000859875 -0.000305548 0.000920066 18 8 0.001846900 -0.000710738 -0.001416518 19 8 0.000385246 -0.000119738 -0.001526770 ------------------------------------------------------------------- Cartesian Forces: Max 0.002244495 RMS 0.000733893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007852948 RMS 0.001611006 Search for a local minimum. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 DE= -1.43D-04 DEPred=-1.15D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.6686D+00 3.0657D-01 Trust test= 1.24D+00 RLast= 1.02D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00788 0.00921 0.01160 0.01805 0.02002 Eigenvalues --- 0.02109 0.02137 0.02159 0.02281 0.02307 Eigenvalues --- 0.02944 0.04945 0.06188 0.07920 0.10268 Eigenvalues --- 0.11253 0.13257 0.14575 0.15987 0.16000 Eigenvalues --- 0.16004 0.16014 0.16374 0.18865 0.21607 Eigenvalues --- 0.22004 0.22494 0.23356 0.24172 0.24875 Eigenvalues --- 0.25558 0.28504 0.32731 0.33615 0.33675 Eigenvalues --- 0.33688 0.33706 0.34028 0.38735 0.39889 Eigenvalues --- 0.41359 0.41914 0.42038 0.44583 0.48501 Eigenvalues --- 0.49249 0.50101 0.58844 0.81620 1.65816 Eigenvalues --- 8.47664 RFO step: Lambda=-6.50370205D-05 EMin= 7.87651971D-03 Quartic linear search produced a step of 0.45223. Iteration 1 RMS(Cart)= 0.01258213 RMS(Int)= 0.00007427 Iteration 2 RMS(Cart)= 0.00013956 RMS(Int)= 0.00000696 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000696 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63785 0.00044 0.00013 -0.00005 0.00009 2.63794 R2 2.64509 0.00044 0.00024 -0.00016 0.00008 2.64517 R3 2.05830 0.00003 -0.00002 -0.00003 -0.00005 2.05826 R4 2.65180 -0.00055 -0.00027 -0.00044 -0.00072 2.65108 R5 2.05655 0.00000 0.00000 -0.00019 -0.00018 2.05637 R6 2.66268 -0.00122 -0.00071 -0.00001 -0.00072 2.66195 R7 2.80962 -0.00140 0.00211 -0.00018 0.00193 2.81155 R8 2.64720 -0.00031 0.00034 -0.00031 0.00004 2.64724 R9 2.83265 -0.00155 0.00043 -0.00177 -0.00134 2.83131 R10 2.63902 0.00018 0.00016 -0.00023 -0.00007 2.63895 R11 2.05864 -0.00005 0.00009 -0.00014 -0.00005 2.05859 R12 2.05645 0.00006 -0.00013 0.00005 -0.00008 2.05637 R13 2.08593 -0.00033 0.00096 -0.00050 0.00046 2.08639 R14 2.09056 -0.00107 -0.00142 0.00016 -0.00126 2.08930 R15 2.09879 -0.00027 0.00073 -0.00132 -0.00059 2.09820 R16 2.09512 0.00046 0.00013 0.00197 0.00209 2.09721 R17 2.70931 -0.00096 -0.00198 -0.00033 -0.00231 2.70700 R18 3.17402 -0.00009 0.00018 0.00145 0.00163 3.17565 R19 2.75705 -0.00146 0.00204 -0.00175 0.00029 2.75734 A1 2.09894 0.00014 0.00022 -0.00001 0.00020 2.09913 A2 2.09175 -0.00007 -0.00013 0.00005 -0.00007 2.09168 A3 2.09247 -0.00007 -0.00009 -0.00003 -0.00012 2.09235 A4 2.09535 -0.00063 -0.00039 -0.00045 -0.00086 2.09449 A5 2.09388 0.00028 -0.00001 0.00019 0.00019 2.09407 A6 2.09395 0.00035 0.00040 0.00025 0.00067 2.09462 A7 2.08856 0.00037 0.00042 0.00066 0.00106 2.08962 A8 2.12440 0.00139 -0.00011 -0.00103 -0.00114 2.12326 A9 2.06975 -0.00178 -0.00021 0.00038 0.00017 2.06992 A10 2.09214 0.00091 0.00033 -0.00040 -0.00011 2.09203 A11 2.08814 -0.00450 -0.00087 0.00199 0.00110 2.08924 A12 2.10288 0.00360 0.00053 -0.00161 -0.00110 2.10178 A13 2.09701 -0.00087 -0.00049 -0.00002 -0.00052 2.09649 A14 2.09508 0.00044 0.00034 0.00001 0.00035 2.09544 A15 2.09108 0.00043 0.00014 0.00002 0.00016 2.09124 A16 2.09426 0.00009 0.00004 0.00024 0.00026 2.09453 A17 2.09447 -0.00004 0.00001 -0.00005 -0.00004 2.09443 A18 2.09442 -0.00005 -0.00004 -0.00019 -0.00023 2.09419 A19 1.96995 -0.00025 -0.00332 0.00178 -0.00154 1.96840 A20 1.95794 -0.00118 0.00084 -0.00146 -0.00061 1.95732 A21 1.85322 0.00057 0.00059 -0.00005 0.00054 1.85376 A22 1.97090 0.00134 -0.00018 -0.00183 -0.00202 1.96888 A23 1.94257 0.00112 -0.00355 -0.00129 -0.00484 1.93773 A24 1.99481 -0.00681 0.00028 0.00370 0.00397 1.99878 A25 1.90535 -0.00037 0.00347 -0.00408 -0.00062 1.90473 A26 1.79348 0.00414 0.00092 0.00385 0.00477 1.79825 A27 1.84688 0.00081 -0.00042 -0.00020 -0.00062 1.84625 A28 1.94704 0.00151 -0.00105 0.00415 0.00310 1.95014 A29 2.14751 -0.00785 -0.00037 0.00049 0.00012 2.14763 D1 -0.00910 -0.00020 0.00120 0.00025 0.00144 -0.00767 D2 3.12839 -0.00057 0.00294 -0.00021 0.00273 3.13112 D3 3.14001 0.00009 0.00060 -0.00084 -0.00024 3.13977 D4 -0.00568 -0.00027 0.00234 -0.00129 0.00104 -0.00464 D5 -0.00359 0.00025 0.00343 0.00059 0.00402 0.00043 D6 -3.13690 0.00023 0.00342 0.00114 0.00456 -3.13234 D7 3.13048 -0.00004 0.00403 0.00167 0.00570 3.13618 D8 -0.00283 -0.00006 0.00402 0.00222 0.00624 0.00341 D9 0.01276 -0.00028 -0.00695 -0.00095 -0.00790 0.00486 D10 3.12055 -0.00116 -0.00383 -0.00074 -0.00456 3.11599 D11 -3.12474 0.00009 -0.00869 -0.00049 -0.00918 -3.13392 D12 -0.01694 -0.00079 -0.00557 -0.00028 -0.00584 -0.02279 D13 -0.00382 0.00071 0.00811 0.00083 0.00894 0.00513 D14 -3.13764 0.00022 0.01385 0.00442 0.01828 -3.11936 D15 -3.11267 0.00150 0.00509 0.00065 0.00573 -3.10694 D16 0.03670 0.00101 0.01083 0.00424 0.01507 0.05176 D17 -0.13804 0.00039 -0.01575 -0.00618 -0.02192 -0.15997 D18 1.95474 0.00010 -0.01674 -0.00603 -0.02277 1.93197 D19 2.97010 -0.00044 -0.01264 -0.00596 -0.01861 2.95150 D20 -1.22030 -0.00072 -0.01363 -0.00581 -0.01945 -1.23975 D21 -0.00883 -0.00067 -0.00354 0.00000 -0.00354 -0.01237 D22 3.12658 -0.00033 -0.00441 0.00013 -0.00428 3.12230 D23 3.12492 -0.00021 -0.00933 -0.00361 -0.01293 3.11199 D24 -0.02286 0.00013 -0.01020 -0.00347 -0.01367 -0.03652 D25 -2.81751 0.00187 -0.00575 0.00231 -0.00343 -2.82094 D26 1.31545 0.00051 -0.00749 0.01002 0.00253 1.31797 D27 -0.77549 0.00344 -0.00448 0.00862 0.00414 -0.77135 D28 0.33190 0.00139 0.00003 0.00592 0.00595 0.33785 D29 -1.81832 0.00003 -0.00171 0.01362 0.01191 -1.80642 D30 2.37393 0.00296 0.00130 0.01222 0.01352 2.38745 D31 0.01257 0.00019 -0.00224 -0.00071 -0.00295 0.00962 D32 -3.13731 0.00020 -0.00223 -0.00125 -0.00348 -3.14080 D33 -3.12286 -0.00016 -0.00138 -0.00084 -0.00221 -3.12507 D34 0.01045 -0.00014 -0.00136 -0.00138 -0.00275 0.00770 D35 0.45755 -0.00063 -0.00711 -0.01722 -0.02434 0.43320 D36 2.59924 0.00004 -0.00655 -0.01478 -0.02132 2.57792 D37 -1.68623 0.00165 -0.00249 -0.01778 -0.02026 -1.70650 D38 -1.60695 0.00057 0.01055 0.00835 0.01891 -1.58804 Item Value Threshold Converged? Maximum Force 0.007853 0.000450 NO RMS Force 0.001611 0.000300 NO Maximum Displacement 0.044338 0.001800 NO RMS Displacement 0.012625 0.001200 NO Predicted change in Energy=-4.706209D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.284755 -2.796900 0.310846 2 6 0 -1.940548 -2.815767 -0.065176 3 6 0 -1.277391 -1.614997 -0.359241 4 6 0 -1.971914 -0.392907 -0.267519 5 6 0 -3.317415 -0.382775 0.122266 6 6 0 -3.974074 -1.582297 0.405239 7 1 0 0.658214 -2.565922 -0.591248 8 1 0 -3.797515 -3.730863 0.536916 9 1 0 -1.406573 -3.761874 -0.127582 10 6 0 0.162642 -1.589469 -0.732374 11 6 0 -1.271385 0.886635 -0.609316 12 1 0 -3.852514 0.561884 0.211666 13 1 0 -5.019497 -1.571983 0.707121 14 16 0 0.999483 -0.327930 0.323270 15 1 0 -1.786444 1.781618 -0.201240 16 1 0 -1.161773 0.999366 -1.707916 17 1 0 0.313537 -1.317187 -1.793255 18 8 0 0.051431 1.002132 -0.071893 19 8 0 0.810741 -0.732416 1.712441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395938 0.000000 3 C 2.423928 1.402890 0.000000 4 C 2.799507 2.431496 1.408645 0.000000 5 C 2.421700 2.801847 2.431444 1.400860 0.000000 6 C 1.399762 2.424453 2.803142 2.424025 1.396470 7 H 4.051435 2.663219 2.169020 3.427006 4.591390 8 H 1.089182 2.155979 3.410427 3.888686 3.407657 9 H 2.156608 1.088183 2.163200 3.418937 3.889994 10 C 3.798782 2.524354 1.487808 2.490819 3.781180 11 C 4.297533 3.801532 2.514107 1.498264 2.516516 12 H 3.407876 3.891116 3.419943 2.162846 1.089359 13 H 2.160274 3.409306 3.891316 3.409971 2.157163 14 S 4.944761 3.870917 2.703057 3.030256 4.321923 15 H 4.844584 4.601979 3.438182 2.183427 2.670791 16 H 4.795215 4.226147 2.944008 2.160902 3.147487 17 H 4.423178 3.211370 2.162438 2.899216 4.210245 18 O 5.070431 4.306318 2.949186 2.465427 3.647573 19 O 4.795795 3.881992 3.071011 3.432008 4.437632 6 7 8 9 10 6 C 0.000000 7 H 4.839277 0.000000 8 H 2.159827 4.741662 0.000000 9 H 3.409768 2.430768 2.481757 0.000000 10 C 4.290296 1.104069 4.677553 2.747280 0.000000 11 C 3.798615 3.955227 5.386694 4.675358 2.864030 12 H 2.156330 5.547478 4.305403 4.979217 4.651990 13 H 1.088185 5.908475 2.486559 4.306456 5.378384 14 S 5.129954 2.441601 5.885303 4.217149 1.845581 15 H 4.058259 5.002955 5.914113 5.556980 3.930047 16 H 4.363422 4.155788 5.861866 5.022627 3.067217 17 H 4.825689 1.767190 5.306249 3.421950 1.105611 18 O 4.807454 3.656354 6.130764 4.982432 2.676752 19 O 5.032448 2.948219 5.622150 4.180883 2.670523 11 12 13 14 15 11 C 0.000000 12 H 2.727949 0.000000 13 H 4.671847 2.482078 0.000000 14 S 2.738927 4.934176 6.158175 0.000000 15 H 1.110319 2.434520 4.745987 3.533651 0.000000 16 H 1.109795 3.334108 5.227454 3.249377 1.808924 17 H 2.961506 4.990652 5.895596 2.434919 4.067804 18 O 1.432481 3.938910 5.739968 1.680482 2.000528 19 O 3.513848 5.066901 5.975551 1.459120 4.089977 16 17 18 19 16 H 0.000000 17 H 2.747770 0.000000 18 O 2.036772 2.900177 0.000000 19 O 4.311464 3.588743 2.601741 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.798609 -0.940755 -0.172677 2 6 0 1.587473 -1.426234 0.323411 3 6 0 0.510028 -0.550488 0.524111 4 6 0 0.654751 0.816754 0.217543 5 6 0 1.870097 1.292731 -0.291167 6 6 0 2.941466 0.417253 -0.480474 7 1 0 -0.875222 -2.135113 1.048224 8 1 0 3.633949 -1.622702 -0.325882 9 1 0 1.478538 -2.484564 0.551910 10 6 0 -0.806727 -1.033520 1.020508 11 6 0 -0.486801 1.756636 0.458952 12 1 0 1.979731 2.346112 -0.546258 13 1 0 3.884818 0.789439 -0.875076 14 16 0 -2.113093 -0.374065 -0.104079 15 1 0 -0.386422 2.709000 -0.102951 16 1 0 -0.595202 1.981938 1.540216 17 1 0 -1.017983 -0.685146 2.048312 18 8 0 -1.762852 1.263717 0.033832 19 8 0 -1.825409 -0.877240 -1.443140 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9480180 0.7916947 0.6614687 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4373226996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002640 -0.000414 -0.000651 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.766513939653E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000293090 0.000061480 -0.000037248 2 6 0.000364446 -0.000026866 -0.000368298 3 6 0.002494039 0.000066538 -0.001062868 4 6 -0.000275084 -0.000284428 -0.000408847 5 6 -0.000043532 -0.000161071 0.000259785 6 6 0.000178164 -0.000150980 0.000076258 7 1 -0.000448418 0.000011371 0.000026818 8 1 -0.000018394 -0.000031620 0.000034274 9 1 0.000043079 -0.000017828 0.000200472 10 6 -0.000090584 0.000612527 0.002025833 11 6 -0.001197481 0.001390671 0.000542483 12 1 -0.000016920 -0.000041303 -0.000119769 13 1 -0.000098132 -0.000013123 -0.000011667 14 16 -0.002192007 -0.000360586 0.000860246 15 1 0.000093051 -0.000152059 0.000101740 16 1 -0.000177761 0.000110472 -0.000189244 17 1 -0.000781197 -0.000049510 0.000715330 18 8 0.002291928 -0.000851864 -0.000821008 19 8 0.000167892 -0.000111821 -0.001824291 ------------------------------------------------------------------- Cartesian Forces: Max 0.002494039 RMS 0.000767306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007022651 RMS 0.001305272 Search for a local minimum. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 26 27 28 29 30 31 32 DE= -6.91D-05 DEPred=-4.71D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 1.6686D+00 2.2155D-01 Trust test= 1.47D+00 RLast= 7.38D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 ITU= -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00649 0.00791 0.01266 0.01791 0.02003 Eigenvalues --- 0.02108 0.02137 0.02159 0.02286 0.02294 Eigenvalues --- 0.02944 0.04930 0.06188 0.07891 0.09932 Eigenvalues --- 0.10993 0.13384 0.14621 0.15975 0.16000 Eigenvalues --- 0.16000 0.16018 0.16601 0.17697 0.21788 Eigenvalues --- 0.22003 0.22562 0.23348 0.23701 0.24875 Eigenvalues --- 0.25174 0.28523 0.32947 0.33627 0.33676 Eigenvalues --- 0.33688 0.33707 0.34347 0.38670 0.39866 Eigenvalues --- 0.41284 0.41736 0.42217 0.44714 0.48534 Eigenvalues --- 0.49059 0.50056 0.58720 0.79107 1.94774 Eigenvalues --- 6.73622 RFO step: Lambda=-6.05507739D-05 EMin= 6.48702537D-03 Quartic linear search produced a step of 0.89631. Iteration 1 RMS(Cart)= 0.01294068 RMS(Int)= 0.00010852 Iteration 2 RMS(Cart)= 0.00027002 RMS(Int)= 0.00000785 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63794 0.00036 0.00008 0.00043 0.00050 2.63844 R2 2.64517 0.00014 0.00007 -0.00031 -0.00023 2.64493 R3 2.05826 0.00004 -0.00004 0.00006 0.00002 2.05827 R4 2.65108 -0.00015 -0.00065 0.00024 -0.00041 2.65067 R5 2.05637 0.00003 -0.00016 0.00000 -0.00016 2.05620 R6 2.66195 -0.00016 -0.00065 0.00031 -0.00034 2.66161 R7 2.81155 -0.00196 0.00173 -0.00143 0.00030 2.81185 R8 2.64724 -0.00003 0.00003 0.00052 0.00056 2.64780 R9 2.83131 -0.00015 -0.00120 0.00278 0.00158 2.83289 R10 2.63895 0.00020 -0.00006 0.00040 0.00034 2.63929 R11 2.05859 -0.00004 -0.00005 0.00003 -0.00002 2.05857 R12 2.05637 0.00009 -0.00007 0.00018 0.00011 2.05648 R13 2.08639 -0.00021 0.00041 0.00018 0.00059 2.08698 R14 2.08930 -0.00081 -0.00113 -0.00117 -0.00230 2.08701 R15 2.09820 -0.00013 -0.00053 0.00002 -0.00051 2.09769 R16 2.09721 0.00018 0.00188 -0.00027 0.00161 2.09882 R17 2.70700 -0.00053 -0.00207 0.00154 -0.00053 2.70647 R18 3.17565 -0.00099 0.00146 -0.00331 -0.00185 3.17381 R19 2.75734 -0.00173 0.00026 -0.00004 0.00022 2.75756 A1 2.09913 0.00007 0.00017 -0.00022 -0.00006 2.09907 A2 2.09168 -0.00003 -0.00006 0.00006 0.00000 2.09169 A3 2.09235 -0.00004 -0.00011 0.00016 0.00006 2.09241 A4 2.09449 -0.00023 -0.00077 0.00012 -0.00066 2.09384 A5 2.09407 0.00009 0.00017 -0.00036 -0.00018 2.09389 A6 2.09462 0.00015 0.00060 0.00023 0.00083 2.09545 A7 2.08962 0.00009 0.00095 0.00031 0.00124 2.09086 A8 2.12326 0.00039 -0.00102 -0.00077 -0.00179 2.12147 A9 2.06992 -0.00050 0.00015 0.00049 0.00065 2.07057 A10 2.09203 0.00036 -0.00010 -0.00070 -0.00083 2.09121 A11 2.08924 -0.00254 0.00099 0.00036 0.00134 2.09058 A12 2.10178 0.00218 -0.00098 0.00036 -0.00063 2.10115 A13 2.09649 -0.00037 -0.00047 0.00039 -0.00008 2.09641 A14 2.09544 0.00019 0.00032 0.00001 0.00033 2.09577 A15 2.09124 0.00019 0.00014 -0.00039 -0.00024 2.09100 A16 2.09453 0.00009 0.00024 0.00009 0.00032 2.09485 A17 2.09443 -0.00006 -0.00003 -0.00001 -0.00004 2.09439 A18 2.09419 -0.00003 -0.00021 -0.00007 -0.00028 2.09391 A19 1.96840 -0.00050 -0.00138 -0.00243 -0.00382 1.96459 A20 1.95732 -0.00111 -0.00055 -0.00224 -0.00279 1.95453 A21 1.85376 0.00057 0.00048 0.00148 0.00196 1.85572 A22 1.96888 0.00106 -0.00181 0.00103 -0.00081 1.96807 A23 1.93773 0.00126 -0.00434 0.00031 -0.00403 1.93370 A24 1.99878 -0.00536 0.00356 -0.00054 0.00302 2.00180 A25 1.90473 -0.00036 -0.00056 -0.00030 -0.00087 1.90386 A26 1.79825 0.00317 0.00427 0.00064 0.00490 1.80315 A27 1.84625 0.00036 -0.00056 -0.00128 -0.00183 1.84443 A28 1.95014 0.00117 0.00278 0.00319 0.00597 1.95611 A29 2.14763 -0.00702 0.00010 0.00117 0.00127 2.14890 D1 -0.00767 -0.00020 0.00129 -0.00084 0.00044 -0.00722 D2 3.13112 -0.00058 0.00244 -0.00245 -0.00001 3.13110 D3 3.13977 0.00010 -0.00022 0.00042 0.00020 3.13997 D4 -0.00464 -0.00027 0.00094 -0.00119 -0.00026 -0.00489 D5 0.00043 0.00022 0.00360 0.00163 0.00523 0.00566 D6 -3.13234 0.00017 0.00408 0.00083 0.00492 -3.12742 D7 3.13618 -0.00009 0.00511 0.00037 0.00547 -3.14154 D8 0.00341 -0.00013 0.00559 -0.00043 0.00516 0.00857 D9 0.00486 -0.00022 -0.00708 -0.00146 -0.00854 -0.00368 D10 3.11599 -0.00102 -0.00409 -0.00016 -0.00425 3.11174 D11 -3.13392 0.00016 -0.00823 0.00015 -0.00808 3.14118 D12 -0.02279 -0.00065 -0.00524 0.00145 -0.00379 -0.02658 D13 0.00513 0.00062 0.00802 0.00298 0.01100 0.01612 D14 -3.11936 0.00013 0.01638 0.00160 0.01799 -3.10137 D15 -3.10694 0.00139 0.00514 0.00174 0.00687 -3.10006 D16 0.05176 0.00089 0.01350 0.00036 0.01387 0.06563 D17 -0.15997 0.00069 -0.01965 -0.00073 -0.02039 -0.18035 D18 1.93197 0.00027 -0.02040 -0.00214 -0.02254 1.90943 D19 2.95150 -0.00010 -0.01668 0.00055 -0.01613 2.93537 D20 -1.23975 -0.00052 -0.01743 -0.00086 -0.01828 -1.25803 D21 -0.01237 -0.00061 -0.00317 -0.00220 -0.00537 -0.01774 D22 3.12230 -0.00026 -0.00383 -0.00067 -0.00450 3.11780 D23 3.11199 -0.00016 -0.01159 -0.00081 -0.01239 3.09960 D24 -0.03652 0.00019 -0.01225 0.00072 -0.01152 -0.04804 D25 -2.82094 0.00185 -0.00307 0.00523 0.00216 -2.81878 D26 1.31797 0.00060 0.00227 0.00463 0.00688 1.32486 D27 -0.77135 0.00296 0.00371 0.00645 0.01015 -0.76120 D28 0.33785 0.00137 0.00533 0.00386 0.00920 0.34705 D29 -1.80642 0.00012 0.01067 0.00325 0.01392 -1.79250 D30 2.38745 0.00248 0.01212 0.00507 0.01719 2.40464 D31 0.00962 0.00019 -0.00264 -0.00009 -0.00273 0.00689 D32 -3.14080 0.00023 -0.00312 0.00071 -0.00241 3.13997 D33 -3.12507 -0.00016 -0.00198 -0.00162 -0.00360 -3.12867 D34 0.00770 -0.00012 -0.00246 -0.00082 -0.00328 0.00442 D35 0.43320 0.00000 -0.02182 -0.01388 -0.03571 0.39749 D36 2.57792 0.00045 -0.01911 -0.01246 -0.03155 2.54637 D37 -1.70650 0.00151 -0.01816 -0.01301 -0.03118 -1.73767 D38 -1.58804 0.00116 0.01695 0.01377 0.03072 -1.55733 Item Value Threshold Converged? Maximum Force 0.007023 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.050586 0.001800 NO RMS Displacement 0.012999 0.001200 NO Predicted change in Energy=-4.791297D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.286435 -2.798116 0.301565 2 6 0 -1.942088 -2.817127 -0.074938 3 6 0 -1.276107 -1.615048 -0.355961 4 6 0 -1.968864 -0.392393 -0.261242 5 6 0 -3.313703 -0.382250 0.131876 6 6 0 -3.971970 -1.582561 0.408589 7 1 0 0.658690 -2.567014 -0.568251 8 1 0 -3.802029 -3.732847 0.517849 9 1 0 -1.411159 -3.764151 -0.147135 10 6 0 0.165497 -1.591182 -0.723733 11 6 0 -1.271586 0.887580 -0.611645 12 1 0 -3.847303 0.562582 0.228018 13 1 0 -5.016073 -1.571874 0.715193 14 16 0 0.999590 -0.323776 0.323826 15 1 0 -1.782925 1.782169 -0.198785 16 1 0 -1.179709 0.997798 -1.712983 17 1 0 0.316791 -1.332775 -1.786760 18 8 0 0.060595 1.003075 -0.098663 19 8 0 0.803038 -0.713741 1.716186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396204 0.000000 3 C 2.423512 1.402674 0.000000 4 C 2.800045 2.432028 1.408464 0.000000 5 C 2.421971 2.802271 2.430961 1.401155 0.000000 6 C 1.399638 2.424536 2.802368 2.424377 1.396650 7 H 4.046481 2.658940 2.166737 3.424511 4.587295 8 H 1.089191 2.156229 3.410117 3.889230 3.407922 9 H 2.156668 1.088096 2.163444 3.419476 3.890344 10 C 3.797863 2.523051 1.487968 2.491283 3.781324 11 C 4.298596 3.802956 2.515659 1.499102 2.517049 12 H 3.407973 3.891537 3.419672 2.163304 1.089349 13 H 2.160186 3.409450 3.890576 3.410291 2.157204 14 S 4.949027 3.876761 2.703385 3.026340 4.317957 15 H 4.846638 4.603714 3.438408 2.183390 2.671578 16 H 4.785986 4.221145 2.945805 2.159386 3.140377 17 H 4.414926 3.199401 2.159673 2.904435 4.214872 18 O 5.080536 4.313379 2.950855 2.468292 3.654882 19 O 4.803078 3.894621 3.070667 3.420077 4.423514 6 7 8 9 10 6 C 0.000000 7 H 4.833878 0.000000 8 H 2.159757 4.736750 0.000000 9 H 3.409680 2.427911 2.481823 0.000000 10 C 4.289622 1.104383 4.676485 2.745925 0.000000 11 C 3.799282 3.957533 5.387693 4.676949 2.867408 12 H 2.156336 5.543680 4.305434 4.979575 4.652643 13 H 1.088243 5.902582 2.486493 4.306402 5.377690 14 S 5.129145 2.438058 5.891939 4.227256 1.843749 15 H 4.059831 5.001337 5.916565 5.559006 3.930828 16 H 4.353853 4.171092 5.850827 5.018128 3.080748 17 H 4.824460 1.767769 5.294926 3.403788 1.104396 18 O 4.817094 3.650173 6.142386 4.989474 2.670559 19 O 5.026466 2.945184 5.635393 4.204716 2.670125 11 12 13 14 15 11 C 0.000000 12 H 2.728548 0.000000 13 H 4.672323 2.481788 0.000000 14 S 2.738745 4.928202 6.156226 0.000000 15 H 1.110050 2.435407 4.747443 3.528528 0.000000 16 H 1.110645 3.327605 5.216986 3.262590 1.808839 17 H 2.972172 4.999139 5.895454 2.436979 4.078400 18 O 1.432200 3.946191 5.750242 1.679506 2.003891 19 O 3.505295 5.046713 5.966610 1.459237 4.072331 16 17 18 19 16 H 0.000000 17 H 2.770654 0.000000 18 O 2.035783 2.893355 0.000000 19 O 4.315072 3.590303 2.606214 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.805247 -0.932788 -0.165981 2 6 0 1.595409 -1.423194 0.329177 3 6 0 0.511736 -0.553041 0.518861 4 6 0 0.650459 0.814718 0.212655 5 6 0 1.863765 1.294803 -0.297877 6 6 0 2.939813 0.423859 -0.482826 7 1 0 -0.868344 -2.146620 1.019492 8 1 0 3.645904 -1.609975 -0.311061 9 1 0 1.493095 -2.480558 0.564691 10 6 0 -0.804621 -1.044128 1.008848 11 6 0 -0.490898 1.753531 0.464139 12 1 0 1.968614 2.347671 -0.557026 13 1 0 3.880619 0.798929 -0.880917 14 16 0 -2.112281 -0.378387 -0.107495 15 1 0 -0.396664 2.704973 -0.099855 16 1 0 -0.582912 1.981083 1.547322 17 1 0 -1.011885 -0.711224 2.041276 18 8 0 -1.773113 1.257703 0.062548 19 8 0 -1.821560 -0.861784 -1.453296 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9502240 0.7906481 0.6614622 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.4278513561 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002403 -0.000087 -0.001163 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767231648069E-01 A.U. after 15 cycles NFock= 14 Conv=0.71D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000142823 0.000009488 -0.000086046 2 6 -0.000042265 0.000020353 0.000029133 3 6 0.002482659 0.000135829 -0.001321550 4 6 -0.000438255 0.000046955 -0.000447738 5 6 0.000186673 -0.000239859 0.000167035 6 6 0.000209034 -0.000007714 0.000115610 7 1 -0.000286587 -0.000061377 -0.000244664 8 1 0.000002910 -0.000020593 0.000063135 9 1 0.000082598 -0.000007689 0.000244499 10 6 -0.000469115 -0.000377675 0.002570413 11 6 -0.001643571 0.000821949 0.000252573 12 1 0.000014352 -0.000038882 -0.000145079 13 1 -0.000098249 -0.000015968 -0.000085331 14 16 -0.001741031 0.000064858 0.000642760 15 1 0.000323678 -0.000120725 0.000281571 16 1 -0.000068312 0.000171543 0.000096513 17 1 -0.000366438 0.000299550 0.000280524 18 8 0.002027686 -0.000639721 -0.000423977 19 8 -0.000032944 -0.000040320 -0.001989382 ------------------------------------------------------------------- Cartesian Forces: Max 0.002570413 RMS 0.000747546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005889273 RMS 0.001050307 Search for a local minimum. Step number 33 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 27 28 29 30 31 32 33 DE= -7.18D-05 DEPred=-4.79D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.89D-02 DXNew= 1.6686D+00 2.6685D-01 Trust test= 1.50D+00 RLast= 8.89D-02 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00419 0.00858 0.01432 0.01843 0.02002 Eigenvalues --- 0.02111 0.02136 0.02159 0.02267 0.02292 Eigenvalues --- 0.03016 0.05025 0.06137 0.07708 0.09620 Eigenvalues --- 0.10862 0.13608 0.14176 0.15769 0.15999 Eigenvalues --- 0.16000 0.16020 0.16095 0.17920 0.21991 Eigenvalues --- 0.22061 0.22694 0.23113 0.23550 0.24920 Eigenvalues --- 0.25181 0.28696 0.32787 0.33647 0.33680 Eigenvalues --- 0.33687 0.33710 0.34352 0.38706 0.39962 Eigenvalues --- 0.41245 0.41729 0.42429 0.44792 0.47424 Eigenvalues --- 0.48548 0.50171 0.58977 0.72505 2.10002 Eigenvalues --- 5.92594 RFO step: Lambda=-6.73282300D-05 EMin= 4.18798080D-03 Quartic linear search produced a step of 0.94474. Iteration 1 RMS(Cart)= 0.01467121 RMS(Int)= 0.00019893 Iteration 2 RMS(Cart)= 0.00055757 RMS(Int)= 0.00000910 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63844 0.00007 0.00048 -0.00016 0.00031 2.63875 R2 2.64493 -0.00005 -0.00022 -0.00022 -0.00044 2.64449 R3 2.05827 0.00003 0.00002 -0.00002 -0.00001 2.05827 R4 2.65067 0.00009 -0.00038 -0.00021 -0.00060 2.65007 R5 2.05620 0.00003 -0.00015 -0.00006 -0.00021 2.05599 R6 2.66161 0.00058 -0.00032 -0.00012 -0.00045 2.66117 R7 2.81185 -0.00173 0.00028 -0.00140 -0.00112 2.81073 R8 2.64780 -0.00023 0.00053 -0.00059 -0.00007 2.64773 R9 2.83289 -0.00004 0.00150 -0.00222 -0.00073 2.83217 R10 2.63929 -0.00002 0.00032 -0.00028 0.00005 2.63933 R11 2.05857 -0.00005 -0.00002 -0.00009 -0.00011 2.05846 R12 2.05648 0.00007 0.00010 0.00007 0.00017 2.05665 R13 2.08698 -0.00011 0.00056 -0.00038 0.00018 2.08716 R14 2.08701 -0.00025 -0.00217 0.00057 -0.00160 2.08540 R15 2.09769 -0.00014 -0.00048 -0.00056 -0.00104 2.09665 R16 2.09882 -0.00008 0.00152 0.00049 0.00201 2.10083 R17 2.70647 -0.00045 -0.00050 0.00063 0.00012 2.70659 R18 3.17381 -0.00135 -0.00174 -0.00257 -0.00431 3.16950 R19 2.75756 -0.00188 0.00021 -0.00153 -0.00132 2.75624 A1 2.09907 0.00000 -0.00006 -0.00028 -0.00034 2.09873 A2 2.09169 0.00000 0.00000 0.00003 0.00004 2.09173 A3 2.09241 0.00000 0.00005 0.00025 0.00031 2.09271 A4 2.09384 0.00008 -0.00062 0.00024 -0.00040 2.09344 A5 2.09389 -0.00004 -0.00017 -0.00007 -0.00023 2.09366 A6 2.09545 -0.00004 0.00079 -0.00017 0.00062 2.09608 A7 2.09086 -0.00025 0.00117 -0.00001 0.00114 2.09200 A8 2.12147 -0.00026 -0.00169 -0.00116 -0.00285 2.11863 A9 2.07057 0.00049 0.00061 0.00119 0.00180 2.07237 A10 2.09121 0.00007 -0.00078 -0.00025 -0.00106 2.09015 A11 2.09058 -0.00068 0.00126 0.00271 0.00397 2.09455 A12 2.10115 0.00062 -0.00060 -0.00247 -0.00308 2.09807 A13 2.09641 0.00002 -0.00008 0.00041 0.00032 2.09673 A14 2.09577 -0.00004 0.00031 -0.00025 0.00006 2.09583 A15 2.09100 0.00003 -0.00023 -0.00015 -0.00038 2.09062 A16 2.09485 0.00006 0.00030 -0.00005 0.00025 2.09510 A17 2.09439 -0.00004 -0.00004 0.00016 0.00013 2.09452 A18 2.09391 -0.00002 -0.00026 -0.00012 -0.00038 2.09353 A19 1.96459 -0.00024 -0.00360 0.00168 -0.00194 1.96265 A20 1.95453 -0.00057 -0.00264 -0.00236 -0.00501 1.94952 A21 1.85572 0.00029 0.00185 0.00046 0.00229 1.85801 A22 1.96807 0.00051 -0.00077 -0.00155 -0.00235 1.96571 A23 1.93370 0.00126 -0.00381 0.00027 -0.00355 1.93016 A24 2.00180 -0.00352 0.00285 0.00225 0.00510 2.00690 A25 1.90386 -0.00021 -0.00082 -0.00169 -0.00253 1.90134 A26 1.80315 0.00225 0.00463 0.00128 0.00591 1.80906 A27 1.84443 -0.00024 -0.00173 -0.00062 -0.00234 1.84209 A28 1.95611 0.00066 0.00564 0.00309 0.00873 1.96483 A29 2.14890 -0.00589 0.00120 0.00337 0.00457 2.15348 D1 -0.00722 -0.00020 0.00042 0.00006 0.00047 -0.00675 D2 3.13110 -0.00057 -0.00001 -0.00102 -0.00104 3.13007 D3 3.13997 0.00010 0.00019 -0.00053 -0.00035 3.13962 D4 -0.00489 -0.00028 -0.00024 -0.00161 -0.00185 -0.00675 D5 0.00566 0.00017 0.00494 -0.00176 0.00318 0.00884 D6 -3.12742 0.00013 0.00464 -0.00142 0.00323 -3.12420 D7 -3.14154 -0.00012 0.00517 -0.00116 0.00400 -3.13753 D8 0.00857 -0.00017 0.00487 -0.00083 0.00405 0.01262 D9 -0.00368 -0.00014 -0.00807 0.00278 -0.00529 -0.00897 D10 3.11174 -0.00099 -0.00401 0.00337 -0.00065 3.11109 D11 3.14118 0.00023 -0.00764 0.00386 -0.00378 3.13741 D12 -0.02658 -0.00062 -0.00358 0.00445 0.00086 -0.02572 D13 0.01612 0.00052 0.01039 -0.00394 0.00645 0.02257 D14 -3.10137 0.00008 0.01700 -0.00364 0.01338 -3.08799 D15 -3.10006 0.00135 0.00649 -0.00448 0.00201 -3.09805 D16 0.06563 0.00092 0.01310 -0.00417 0.00893 0.07456 D17 -0.18035 0.00084 -0.01926 0.00083 -0.01843 -0.19879 D18 1.90943 0.00064 -0.02129 0.00093 -0.02036 1.88907 D19 2.93537 -0.00001 -0.01524 0.00139 -0.01386 2.92151 D20 -1.25803 -0.00021 -0.01727 0.00149 -0.01578 -1.27382 D21 -0.01774 -0.00055 -0.00508 0.00226 -0.00281 -0.02056 D22 3.11780 -0.00020 -0.00425 0.00293 -0.00132 3.11647 D23 3.09960 -0.00013 -0.01170 0.00203 -0.00965 3.08995 D24 -0.04804 0.00022 -0.01088 0.00270 -0.00816 -0.05621 D25 -2.81878 0.00179 0.00204 0.01383 0.01587 -2.80291 D26 1.32486 0.00077 0.00650 0.01694 0.02343 1.34829 D27 -0.76120 0.00260 0.00959 0.01598 0.02557 -0.73562 D28 0.34705 0.00136 0.00869 0.01410 0.02280 0.36985 D29 -1.79250 0.00034 0.01315 0.01722 0.03036 -1.76214 D30 2.40464 0.00217 0.01624 0.01625 0.03250 2.43714 D31 0.00689 0.00020 -0.00258 0.00058 -0.00199 0.00490 D32 3.13997 0.00025 -0.00228 0.00025 -0.00203 3.13794 D33 -3.12867 -0.00014 -0.00340 -0.00009 -0.00347 -3.13214 D34 0.00442 -0.00009 -0.00310 -0.00042 -0.00352 0.00090 D35 0.39749 0.00069 -0.03374 -0.01821 -0.05197 0.34553 D36 2.54637 0.00086 -0.02981 -0.01792 -0.04770 2.49867 D37 -1.73767 0.00146 -0.02945 -0.01950 -0.04896 -1.78663 D38 -1.55733 0.00153 0.02902 0.01018 0.03920 -1.51813 Item Value Threshold Converged? Maximum Force 0.005889 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.065400 0.001800 NO RMS Displacement 0.014869 0.001200 NO Predicted change in Energy=-5.150228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.288821 -2.799110 0.292415 2 6 0 -1.943387 -2.818420 -0.080787 3 6 0 -1.274447 -1.615786 -0.350600 4 6 0 -1.965258 -0.392391 -0.254721 5 6 0 -3.310645 -0.382275 0.136394 6 6 0 -3.971389 -1.582786 0.406376 7 1 0 0.658620 -2.571084 -0.544471 8 1 0 -3.807314 -3.734247 0.499814 9 1 0 -1.414402 -3.766048 -0.157497 10 6 0 0.167915 -1.596092 -0.713213 11 6 0 -1.273197 0.888944 -0.608816 12 1 0 -3.843494 0.562662 0.234982 13 1 0 -5.015496 -1.571249 0.713259 14 16 0 1.004906 -0.318501 0.318820 15 1 0 -1.777361 1.779165 -0.179496 16 1 0 -1.210142 1.007195 -1.712419 17 1 0 0.317435 -1.351126 -1.778789 18 8 0 0.073178 1.000811 -0.133271 19 8 0 0.807546 -0.691315 1.715025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396369 0.000000 3 C 2.423103 1.402359 0.000000 4 C 2.800620 2.432354 1.408228 0.000000 5 C 2.421964 2.802029 2.429982 1.401120 0.000000 6 C 1.399404 2.424235 2.801356 2.424592 1.396674 7 H 4.041616 2.654546 2.164932 3.422775 4.583614 8 H 1.089187 2.156399 3.409764 3.889792 3.408000 9 H 2.156580 1.087983 2.163447 3.419716 3.889991 10 C 3.795729 2.520247 1.487375 2.491894 3.780947 11 C 4.298453 3.804277 2.518005 1.498717 2.514464 12 H 3.407708 3.891251 3.418851 2.163263 1.089291 13 H 2.160129 3.409369 3.889630 3.410372 2.157070 14 S 4.958852 3.886092 2.706755 3.025935 4.319875 15 H 4.844359 4.601641 3.436261 2.180968 2.668814 16 H 4.777889 4.223175 2.956132 2.157296 3.124236 17 H 4.403593 3.185511 2.154962 2.907344 4.215396 18 O 5.091527 4.319238 2.951254 2.472041 3.665502 19 O 4.821498 3.913713 3.075086 3.414337 4.421208 6 7 8 9 10 6 C 0.000000 7 H 4.828853 0.000000 8 H 2.159730 4.731600 0.000000 9 H 3.409218 2.423862 2.481753 0.000000 10 C 4.288064 1.104479 4.673926 2.742491 0.000000 11 C 3.797407 3.963313 5.387458 4.678951 2.874562 12 H 2.156080 5.540482 4.305214 4.979183 4.653031 13 H 1.088334 5.897215 2.486729 4.306186 5.376168 14 S 5.135133 2.437071 5.904027 4.238574 1.843335 15 H 4.057058 4.999187 5.914379 5.557123 3.932087 16 H 4.338407 4.202434 5.841279 5.024276 3.110395 17 H 4.818986 1.768684 5.280611 3.385217 1.103548 18 O 4.829567 3.642836 6.154655 4.993638 2.662557 19 O 5.034432 2.942964 5.659780 4.230529 2.669099 11 12 13 14 15 11 C 0.000000 12 H 2.724864 0.000000 13 H 4.669608 2.481111 0.000000 14 S 2.740107 4.928535 6.161996 0.000000 15 H 1.109500 2.433224 4.744239 3.519876 0.000000 16 H 1.111710 3.305227 5.197404 3.284789 1.807630 17 H 2.986112 5.003118 5.890578 2.436985 4.092021 18 O 1.432266 3.958271 5.764262 1.677225 2.008101 19 O 3.496706 5.039361 5.973746 1.458538 4.046508 16 17 18 19 16 H 0.000000 17 H 2.810619 0.000000 18 O 2.034862 2.880798 0.000000 19 O 4.324740 3.589192 2.611280 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.812968 -0.927520 -0.160374 2 6 0 1.602801 -1.422098 0.330273 3 6 0 0.514231 -0.556489 0.510124 4 6 0 0.648574 0.811774 0.205306 5 6 0 1.861831 1.295363 -0.301928 6 6 0 2.942045 0.428416 -0.481477 7 1 0 -0.860936 -2.158402 0.989416 8 1 0 3.657975 -1.600896 -0.297701 9 1 0 1.504406 -2.479164 0.568255 10 6 0 -0.800647 -1.055580 0.994158 11 6 0 -0.490195 1.751987 0.460961 12 1 0 1.964138 2.348303 -0.561554 13 1 0 3.882015 0.806562 -0.878886 14 16 0 -2.115256 -0.379806 -0.107213 15 1 0 -0.402715 2.695361 -0.116432 16 1 0 -0.559892 1.996492 1.543208 17 1 0 -1.001804 -0.735957 2.031074 18 8 0 -1.781668 1.251217 0.096663 19 8 0 -1.829425 -0.845032 -1.459691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9558297 0.7882700 0.6599873 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3774052921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002327 -0.000568 -0.000517 Ang= -0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768020003933E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000049357 -0.000124757 -0.000156435 2 6 -0.000485765 -0.000092561 0.000483490 3 6 0.002471555 0.000214022 -0.001264057 4 6 -0.000535433 -0.000196250 -0.000450370 5 6 -0.000000655 -0.000282512 0.000195108 6 6 0.000063633 0.000082300 0.000227675 7 1 -0.000154289 -0.000081833 -0.000371189 8 1 0.000013799 -0.000008304 0.000105108 9 1 0.000111901 -0.000040457 0.000212011 10 6 -0.000205959 -0.000729845 0.002720403 11 6 -0.001602420 0.000748795 -0.000323397 12 1 -0.000006630 0.000000960 -0.000108878 13 1 -0.000089659 -0.000033757 -0.000155846 14 16 -0.001633997 -0.000116710 -0.000311057 15 1 0.000589389 0.000160322 0.000578804 16 1 0.000242561 0.000154849 0.000436748 17 1 0.000093402 0.000465267 -0.000190342 18 8 0.001475798 -0.000082875 -0.000183414 19 8 -0.000297872 -0.000036656 -0.001444363 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720403 RMS 0.000711959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006843167 RMS 0.001128739 Search for a local minimum. Step number 34 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 27 28 29 30 31 32 33 34 DE= -7.88D-05 DEPred=-5.15D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 1.6686D+00 3.6692D-01 Trust test= 1.53D+00 RLast= 1.22D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00283 0.00843 0.01350 0.01922 0.02002 Eigenvalues --- 0.02111 0.02134 0.02160 0.02240 0.02294 Eigenvalues --- 0.03038 0.04990 0.05973 0.07541 0.09734 Eigenvalues --- 0.10977 0.13734 0.14151 0.15713 0.15999 Eigenvalues --- 0.16001 0.16020 0.16047 0.18700 0.21994 Eigenvalues --- 0.22107 0.22785 0.23460 0.23677 0.24949 Eigenvalues --- 0.25511 0.28976 0.32708 0.33647 0.33683 Eigenvalues --- 0.33686 0.33720 0.34583 0.38712 0.39984 Eigenvalues --- 0.41012 0.41800 0.42551 0.45097 0.46821 Eigenvalues --- 0.48561 0.50253 0.59114 0.68771 2.06943 Eigenvalues --- 5.69023 RFO step: Lambda=-7.20368828D-05 EMin= 2.82580110D-03 Quartic linear search produced a step of 0.82309. Iteration 1 RMS(Cart)= 0.01569851 RMS(Int)= 0.00023389 Iteration 2 RMS(Cart)= 0.00068947 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000760 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63875 0.00002 0.00026 0.00014 0.00039 2.63915 R2 2.64449 0.00000 -0.00036 0.00001 -0.00036 2.64413 R3 2.05827 0.00002 -0.00001 0.00004 0.00003 2.05830 R4 2.65007 0.00056 -0.00049 0.00068 0.00019 2.65026 R5 2.05599 0.00007 -0.00018 0.00016 -0.00001 2.05598 R6 2.66117 0.00113 -0.00037 0.00073 0.00036 2.66153 R7 2.81073 -0.00079 -0.00092 -0.00153 -0.00245 2.80828 R8 2.64773 0.00007 -0.00005 0.00096 0.00091 2.64864 R9 2.83217 0.00044 -0.00060 0.00309 0.00249 2.83466 R10 2.63933 -0.00002 0.00004 0.00012 0.00016 2.63949 R11 2.05846 -0.00001 -0.00009 0.00014 0.00005 2.05851 R12 2.05665 0.00004 0.00014 0.00011 0.00025 2.05690 R13 2.08716 -0.00005 0.00015 -0.00004 0.00011 2.08727 R14 2.08540 0.00030 -0.00132 0.00022 -0.00110 2.08430 R15 2.09665 0.00008 -0.00086 0.00037 -0.00048 2.09617 R16 2.10083 -0.00040 0.00166 -0.00034 0.00131 2.10214 R17 2.70659 -0.00109 0.00010 0.00101 0.00112 2.70771 R18 3.16950 -0.00143 -0.00355 -0.00146 -0.00501 3.16448 R19 2.75624 -0.00133 -0.00109 -0.00034 -0.00142 2.75481 A1 2.09873 0.00005 -0.00028 -0.00023 -0.00052 2.09821 A2 2.09173 -0.00002 0.00003 0.00007 0.00011 2.09184 A3 2.09271 -0.00003 0.00025 0.00016 0.00041 2.09312 A4 2.09344 0.00031 -0.00033 0.00073 0.00040 2.09384 A5 2.09366 -0.00014 -0.00019 -0.00036 -0.00055 2.09311 A6 2.09608 -0.00017 0.00051 -0.00038 0.00014 2.09622 A7 2.09200 -0.00062 0.00094 -0.00043 0.00050 2.09250 A8 2.11863 -0.00031 -0.00234 -0.00126 -0.00360 2.11502 A9 2.07237 0.00092 0.00148 0.00170 0.00318 2.07555 A10 2.09015 0.00008 -0.00087 -0.00051 -0.00139 2.08876 A11 2.09455 -0.00037 0.00327 0.00220 0.00546 2.10000 A12 2.09807 0.00031 -0.00253 -0.00158 -0.00412 2.09395 A13 2.09673 0.00014 0.00026 0.00064 0.00090 2.09763 A14 2.09583 -0.00009 0.00005 -0.00014 -0.00009 2.09574 A15 2.09062 -0.00004 -0.00031 -0.00050 -0.00081 2.08981 A16 2.09510 0.00003 0.00021 -0.00014 0.00006 2.09516 A17 2.09452 -0.00004 0.00011 0.00009 0.00019 2.09472 A18 2.09353 0.00001 -0.00031 0.00006 -0.00026 2.09328 A19 1.96265 -0.00009 -0.00159 -0.00045 -0.00205 1.96060 A20 1.94952 0.00008 -0.00412 -0.00211 -0.00624 1.94328 A21 1.85801 0.00001 0.00189 0.00046 0.00233 1.86034 A22 1.96571 0.00072 -0.00194 0.00099 -0.00098 1.96473 A23 1.93016 0.00162 -0.00292 0.00154 -0.00138 1.92877 A24 2.00690 -0.00376 0.00420 0.00019 0.00438 2.01128 A25 1.90134 -0.00016 -0.00208 0.00058 -0.00151 1.89983 A26 1.80906 0.00199 0.00486 -0.00139 0.00346 1.81251 A27 1.84209 -0.00040 -0.00192 -0.00222 -0.00413 1.83796 A28 1.96483 -0.00004 0.00719 0.00132 0.00850 1.97334 A29 2.15348 -0.00684 0.00376 0.00137 0.00514 2.15861 D1 -0.00675 -0.00022 0.00039 -0.00071 -0.00033 -0.00708 D2 3.13007 -0.00055 -0.00085 -0.00108 -0.00193 3.12813 D3 3.13962 0.00008 -0.00029 -0.00028 -0.00056 3.13906 D4 -0.00675 -0.00025 -0.00153 -0.00064 -0.00217 -0.00891 D5 0.00884 0.00015 0.00262 -0.00147 0.00115 0.00999 D6 -3.12420 0.00011 0.00266 -0.00166 0.00100 -3.12320 D7 -3.13753 -0.00015 0.00329 -0.00191 0.00138 -3.13615 D8 0.01262 -0.00020 0.00333 -0.00210 0.00123 0.01385 D9 -0.00897 -0.00008 -0.00435 0.00326 -0.00109 -0.01006 D10 3.11109 -0.00098 -0.00054 0.00413 0.00358 3.11467 D11 3.13741 0.00026 -0.00311 0.00362 0.00051 3.13792 D12 -0.02572 -0.00065 0.00071 0.00449 0.00519 -0.02053 D13 0.02257 0.00045 0.00531 -0.00364 0.00167 0.02425 D14 -3.08799 -0.00007 0.01101 -0.00750 0.00353 -3.08446 D15 -3.09805 0.00134 0.00165 -0.00445 -0.00282 -3.10087 D16 0.07456 0.00083 0.00735 -0.00831 -0.00096 0.07360 D17 -0.19879 0.00085 -0.01517 0.00157 -0.01360 -0.21239 D18 1.88907 0.00085 -0.01676 0.00037 -0.01638 1.87269 D19 2.92151 -0.00006 -0.01140 0.00241 -0.00900 2.91251 D20 -1.27382 -0.00006 -0.01299 0.00121 -0.01178 -1.28560 D21 -0.02056 -0.00053 -0.00232 0.00146 -0.00086 -0.02142 D22 3.11647 -0.00022 -0.00109 0.00182 0.00072 3.11719 D23 3.08995 -0.00003 -0.00795 0.00539 -0.00254 3.08741 D24 -0.05621 0.00028 -0.00672 0.00575 -0.00096 -0.05717 D25 -2.80291 0.00212 0.01307 0.01674 0.02980 -2.77310 D26 1.34829 0.00064 0.01929 0.01417 0.03345 1.38174 D27 -0.73562 0.00256 0.02105 0.01578 0.03683 -0.69879 D28 0.36985 0.00161 0.01877 0.01284 0.03162 0.40147 D29 -1.76214 0.00013 0.02499 0.01028 0.03526 -1.72688 D30 2.43714 0.00205 0.02675 0.01189 0.03865 2.47578 D31 0.00490 0.00023 -0.00164 0.00109 -0.00054 0.00436 D32 3.13794 0.00027 -0.00167 0.00128 -0.00039 3.13756 D33 -3.13214 -0.00008 -0.00286 0.00073 -0.00212 -3.13426 D34 0.00090 -0.00004 -0.00289 0.00093 -0.00197 -0.00107 D35 0.34553 0.00096 -0.04277 -0.01423 -0.05703 0.28850 D36 2.49867 0.00104 -0.03926 -0.01388 -0.05312 2.44555 D37 -1.78663 0.00154 -0.04030 -0.01469 -0.05499 -1.84162 D38 -1.51813 0.00161 0.03226 0.00641 0.03867 -1.47946 Item Value Threshold Converged? Maximum Force 0.006843 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.064500 0.001800 NO RMS Displacement 0.015933 0.001200 NO Predicted change in Energy=-5.621255D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.290568 -2.800532 0.286244 2 6 0 -1.943254 -2.819372 -0.080930 3 6 0 -1.272259 -1.616518 -0.345123 4 6 0 -1.962555 -0.392458 -0.251245 5 6 0 -3.309955 -0.383439 0.134649 6 6 0 -3.972532 -1.584068 0.400016 7 1 0 0.656518 -2.577570 -0.524381 8 1 0 -3.810490 -3.735979 0.488694 9 1 0 -1.414277 -3.767147 -0.155750 10 6 0 0.169573 -1.602716 -0.704785 11 6 0 -1.274953 0.893598 -0.602495 12 1 0 -3.843798 0.561151 0.231429 13 1 0 -5.017892 -1.572110 0.703062 14 16 0 1.011321 -0.314840 0.309138 15 1 0 -1.767087 1.777540 -0.147662 16 1 0 -1.241622 1.028967 -1.706127 17 1 0 0.314511 -1.371272 -1.773410 18 8 0 0.086310 0.997203 -0.167403 19 8 0 0.817257 -0.672091 1.709083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396577 0.000000 3 C 2.423651 1.402459 0.000000 4 C 2.802024 2.432959 1.408419 0.000000 5 C 2.421920 2.801448 2.429582 1.401600 0.000000 6 C 1.399215 2.423892 2.801385 2.425713 1.396760 7 H 4.035631 2.648384 2.162392 3.421821 4.580550 8 H 1.089204 2.156666 3.410276 3.891209 3.408138 9 H 2.156426 1.087977 2.163617 3.420272 3.889397 10 C 3.793347 2.516642 1.486078 2.493270 3.781323 11 C 4.301065 3.808517 2.523278 1.500038 2.513053 12 H 3.407343 3.890703 3.418694 2.163659 1.089315 13 H 2.160186 3.409355 3.889785 3.411358 2.157100 14 S 4.968445 3.892858 2.708720 3.027209 4.325341 15 H 4.844380 4.600770 3.435619 2.181245 2.670201 16 H 4.778367 4.235949 2.975208 2.157980 3.108271 17 H 4.391077 3.171591 2.148951 2.908624 4.213461 18 O 5.102146 4.323523 2.951073 2.477102 3.678590 19 O 4.840347 3.928789 3.078601 3.412980 4.426741 6 7 8 9 10 6 C 0.000000 7 H 4.823864 0.000000 8 H 2.159825 4.724659 0.000000 9 H 3.408721 2.416439 2.481556 0.000000 10 C 4.286953 1.104536 4.670772 2.737660 0.000000 11 C 3.797471 3.973121 5.390049 4.684180 2.885950 12 H 2.155681 5.538562 4.304953 4.978620 4.654672 13 H 1.088466 5.892071 2.487188 4.306018 5.375199 14 S 5.143733 2.437331 5.914921 4.244770 1.842607 15 H 4.057628 4.998276 5.914333 5.555907 3.935374 16 H 4.326853 4.243415 5.841321 5.043431 3.149589 17 H 4.811216 1.769801 5.265415 3.368345 1.102965 18 O 4.843462 3.637523 6.165917 4.995091 2.656180 19 O 5.048508 2.940247 5.682675 4.246966 2.666893 11 12 13 14 15 11 C 0.000000 12 H 2.721197 0.000000 13 H 4.668382 2.480270 0.000000 14 S 2.741979 4.934125 6.171492 0.000000 15 H 1.109244 2.436399 4.744641 3.508030 0.000000 16 H 1.112403 3.277849 5.179769 3.308000 1.807011 17 H 3.004509 5.004516 5.882837 2.436923 4.109881 18 O 1.432856 3.974287 5.780308 1.674573 2.011069 19 O 3.488856 5.042795 5.989246 1.457785 4.015847 16 17 18 19 16 H 0.000000 17 H 2.861333 0.000000 18 O 2.032754 2.870716 0.000000 19 O 4.335463 3.587390 2.615726 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.819652 -0.925075 -0.156291 2 6 0 1.607380 -1.422319 0.327002 3 6 0 0.515636 -0.559322 0.500839 4 6 0 0.648263 0.809937 0.198871 5 6 0 1.864003 1.295572 -0.301744 6 6 0 2.947117 0.431084 -0.476275 7 1 0 -0.852647 -2.168511 0.963712 8 1 0 3.667044 -1.596532 -0.288339 9 1 0 1.509791 -2.480025 0.562436 10 6 0 -0.796463 -1.065540 0.981014 11 6 0 -0.489610 1.754514 0.450129 12 1 0 1.966643 2.349103 -0.558930 13 1 0 3.888209 0.811818 -0.868888 14 16 0 -2.118567 -0.380348 -0.104231 15 1 0 -0.411725 2.684105 -0.150052 16 1 0 -0.540401 2.025638 1.527790 17 1 0 -0.989225 -0.756695 2.022162 18 8 0 -1.789222 1.245219 0.126548 19 8 0 -1.840339 -0.832275 -1.461981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9612652 0.7858548 0.6578186 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2802817697 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001607 -0.000579 -0.000202 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768854991772E-01 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000208522 -0.000177368 -0.000204201 2 6 -0.000945812 -0.000053896 0.000806504 3 6 0.001487240 0.000539262 -0.000970606 4 6 -0.000357599 0.000175786 -0.000402925 5 6 0.000197824 -0.000306837 0.000073824 6 6 0.000047374 0.000259404 0.000221002 7 1 0.000099794 -0.000034574 -0.000434898 8 1 0.000031371 0.000021564 0.000119425 9 1 0.000108029 -0.000035713 0.000133231 10 6 0.000167730 -0.000839684 0.002571382 11 6 -0.001568955 -0.000101845 -0.000455383 12 1 0.000036971 0.000008884 -0.000070654 13 1 -0.000034179 -0.000040283 -0.000196833 14 16 -0.001200523 -0.000391842 -0.001152844 15 1 0.000634900 0.000114156 0.000742473 16 1 0.000377304 0.000008850 0.000700789 17 1 0.000639799 0.000577717 -0.000614740 18 8 0.000641591 0.000288272 -0.000113298 19 8 -0.000571382 -0.000011852 -0.000752248 ------------------------------------------------------------------- Cartesian Forces: Max 0.002571382 RMS 0.000635950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006919405 RMS 0.001134857 Search for a local minimum. Step number 35 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 28 29 30 31 32 33 34 35 DE= -8.35D-05 DEPred=-5.62D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.6686D+00 4.1117D-01 Trust test= 1.49D+00 RLast= 1.37D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 ITU= -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.00857 0.01215 0.01935 0.02004 Eigenvalues --- 0.02097 0.02133 0.02162 0.02233 0.02294 Eigenvalues --- 0.02989 0.04954 0.05854 0.07550 0.10232 Eigenvalues --- 0.10850 0.13370 0.14117 0.15883 0.16000 Eigenvalues --- 0.16006 0.16022 0.16066 0.19387 0.21996 Eigenvalues --- 0.22619 0.22683 0.23535 0.24594 0.24958 Eigenvalues --- 0.26278 0.29147 0.32596 0.33650 0.33685 Eigenvalues --- 0.33693 0.33747 0.34280 0.38786 0.40117 Eigenvalues --- 0.41278 0.41888 0.42709 0.44619 0.48454 Eigenvalues --- 0.49478 0.50421 0.59208 0.69979 1.64197 Eigenvalues --- 5.38335 RFO step: Lambda=-9.18622331D-05 EMin= 1.96258328D-03 Quartic linear search produced a step of 1.05908. Iteration 1 RMS(Cart)= 0.02206572 RMS(Int)= 0.00048175 Iteration 2 RMS(Cart)= 0.00139254 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63915 -0.00021 0.00042 -0.00063 -0.00022 2.63893 R2 2.64413 0.00002 -0.00038 -0.00023 -0.00061 2.64353 R3 2.05830 -0.00001 0.00003 -0.00008 -0.00005 2.05825 R4 2.65026 0.00069 0.00020 0.00049 0.00069 2.65095 R5 2.05598 0.00007 -0.00001 0.00009 0.00008 2.05606 R6 2.66153 0.00078 0.00038 -0.00032 0.00006 2.66158 R7 2.80828 0.00051 -0.00260 -0.00045 -0.00305 2.80523 R8 2.64864 -0.00028 0.00096 -0.00068 0.00028 2.64892 R9 2.83466 -0.00061 0.00264 -0.00321 -0.00057 2.83409 R10 2.63949 -0.00022 0.00017 -0.00055 -0.00038 2.63911 R11 2.05851 -0.00002 0.00005 -0.00004 0.00001 2.05852 R12 2.05690 -0.00002 0.00026 -0.00007 0.00019 2.05709 R13 2.08727 0.00000 0.00011 0.00003 0.00015 2.08742 R14 2.08430 0.00080 -0.00117 0.00127 0.00010 2.08440 R15 2.09617 0.00011 -0.00051 0.00026 -0.00026 2.09591 R16 2.10214 -0.00068 0.00139 -0.00130 0.00009 2.10223 R17 2.70771 -0.00170 0.00118 0.00123 0.00241 2.71012 R18 3.16448 -0.00120 -0.00531 -0.00170 -0.00701 3.15747 R19 2.75481 -0.00064 -0.00151 -0.00006 -0.00157 2.75324 A1 2.09821 0.00005 -0.00055 -0.00041 -0.00096 2.09726 A2 2.09184 -0.00002 0.00011 0.00019 0.00031 2.09215 A3 2.09312 -0.00004 0.00043 0.00022 0.00065 2.09377 A4 2.09384 0.00035 0.00043 0.00108 0.00150 2.09534 A5 2.09311 -0.00014 -0.00058 -0.00026 -0.00085 2.09226 A6 2.09622 -0.00022 0.00015 -0.00082 -0.00068 2.09554 A7 2.09250 -0.00085 0.00053 -0.00112 -0.00059 2.09191 A8 2.11502 0.00002 -0.00382 -0.00054 -0.00437 2.11065 A9 2.07555 0.00081 0.00337 0.00161 0.00497 2.08052 A10 2.08876 0.00036 -0.00147 0.00019 -0.00129 2.08747 A11 2.10000 -0.00053 0.00578 0.00292 0.00870 2.10870 A12 2.09395 0.00018 -0.00436 -0.00304 -0.00740 2.08655 A13 2.09763 0.00011 0.00096 0.00078 0.00173 2.09936 A14 2.09574 -0.00011 -0.00010 -0.00060 -0.00069 2.09504 A15 2.08981 0.00000 -0.00086 -0.00018 -0.00103 2.08878 A16 2.09516 -0.00003 0.00007 -0.00040 -0.00034 2.09482 A17 2.09472 -0.00001 0.00020 0.00017 0.00037 2.09509 A18 2.09328 0.00004 -0.00027 0.00024 -0.00003 2.09325 A19 1.96060 0.00026 -0.00217 0.00143 -0.00076 1.95984 A20 1.94328 0.00089 -0.00661 0.00228 -0.00434 1.93894 A21 1.86034 -0.00035 0.00247 -0.00090 0.00155 1.86189 A22 1.96473 0.00063 -0.00104 -0.00122 -0.00228 1.96245 A23 1.92877 0.00168 -0.00146 0.00282 0.00136 1.93013 A24 2.01128 -0.00375 0.00464 0.00080 0.00543 2.01671 A25 1.89983 -0.00002 -0.00160 -0.00056 -0.00216 1.89767 A26 1.81251 0.00187 0.00366 -0.00093 0.00272 1.81523 A27 1.83796 -0.00038 -0.00438 -0.00119 -0.00556 1.83240 A28 1.97334 -0.00080 0.00901 -0.00286 0.00615 1.97948 A29 2.15861 -0.00692 0.00544 -0.00036 0.00508 2.16369 D1 -0.00708 -0.00021 -0.00035 -0.00063 -0.00098 -0.00806 D2 3.12813 -0.00050 -0.00205 -0.00183 -0.00388 3.12425 D3 3.13906 0.00007 -0.00060 0.00032 -0.00027 3.13878 D4 -0.00891 -0.00021 -0.00229 -0.00088 -0.00317 -0.01209 D5 0.00999 0.00012 0.00122 -0.00254 -0.00132 0.00867 D6 -3.12320 0.00009 0.00106 -0.00324 -0.00218 -3.12538 D7 -3.13615 -0.00016 0.00147 -0.00350 -0.00203 -3.13818 D8 0.01385 -0.00020 0.00130 -0.00419 -0.00289 0.01096 D9 -0.01006 -0.00003 -0.00116 0.00482 0.00367 -0.00640 D10 3.11467 -0.00096 0.00379 0.00108 0.00486 3.11954 D11 3.13792 0.00025 0.00054 0.00603 0.00657 -3.13870 D12 -0.02053 -0.00068 0.00550 0.00228 0.00777 -0.01276 D13 0.02425 0.00038 0.00177 -0.00585 -0.00408 0.02017 D14 -3.08446 -0.00012 0.00374 -0.00804 -0.00429 -3.08875 D15 -3.10087 0.00129 -0.00298 -0.00217 -0.00516 -3.10604 D16 0.07360 0.00079 -0.00102 -0.00435 -0.00538 0.06823 D17 -0.21239 0.00071 -0.01441 0.00589 -0.00852 -0.22091 D18 1.87269 0.00105 -0.01735 0.00729 -0.01005 1.86264 D19 2.91251 -0.00023 -0.00953 0.00216 -0.00738 2.90512 D20 -1.28560 0.00012 -0.01247 0.00355 -0.00892 -1.29451 D21 -0.02142 -0.00048 -0.00091 0.00268 0.00177 -0.01965 D22 3.11719 -0.00022 0.00076 0.00317 0.00393 3.12112 D23 3.08741 0.00000 -0.00269 0.00497 0.00228 3.08969 D24 -0.05717 0.00027 -0.00101 0.00545 0.00444 -0.05272 D25 -2.77310 0.00216 0.03157 0.01650 0.04807 -2.72504 D26 1.38174 0.00053 0.03542 0.01603 0.05146 1.43319 D27 -0.69879 0.00237 0.03901 0.01492 0.05393 -0.64487 D28 0.40147 0.00166 0.03349 0.01425 0.04774 0.44921 D29 -1.72688 0.00003 0.03735 0.01378 0.05113 -1.67575 D30 2.47578 0.00186 0.04093 0.01267 0.05360 2.52938 D31 0.00436 0.00022 -0.00057 0.00149 0.00092 0.00528 D32 3.13756 0.00026 -0.00041 0.00219 0.00178 3.13934 D33 -3.13426 -0.00004 -0.00225 0.00101 -0.00123 -3.13549 D34 -0.00107 -0.00001 -0.00208 0.00171 -0.00037 -0.00144 D35 0.28850 0.00111 -0.06040 -0.02075 -0.08117 0.20733 D36 2.44555 0.00098 -0.05626 -0.02248 -0.07872 2.36683 D37 -1.84162 0.00158 -0.05824 -0.02395 -0.08219 -1.92381 D38 -1.47946 0.00159 0.04096 0.01740 0.05835 -1.42111 Item Value Threshold Converged? Maximum Force 0.006919 0.000450 NO RMS Force 0.001135 0.000300 NO Maximum Displacement 0.097903 0.001800 NO RMS Displacement 0.022386 0.001200 NO Predicted change in Energy=-7.153282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291916 -2.801583 0.281711 2 6 0 -1.942641 -2.820372 -0.077746 3 6 0 -1.268934 -1.618431 -0.341123 4 6 0 -1.958307 -0.393627 -0.249742 5 6 0 -3.308150 -0.385285 0.128078 6 6 0 -3.973659 -1.584851 0.389835 7 1 0 0.654137 -2.589072 -0.506705 8 1 0 -3.812753 -3.736743 0.482983 9 1 0 -1.412724 -3.768261 -0.144700 10 6 0 0.172085 -1.613696 -0.697606 11 6 0 -1.277983 0.898393 -0.591869 12 1 0 -3.842949 0.559300 0.219545 13 1 0 -5.021394 -1.571600 0.684883 14 16 0 1.019078 -0.310944 0.295487 15 1 0 -1.751122 1.770304 -0.095854 16 1 0 -1.285880 1.065411 -1.691683 17 1 0 0.315241 -1.394137 -1.769031 18 8 0 0.102073 0.990073 -0.212683 19 8 0 0.820047 -0.646533 1.699226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396461 0.000000 3 C 2.424918 1.402823 0.000000 4 C 2.803428 2.432883 1.408449 0.000000 5 C 2.421232 2.799398 2.428827 1.401747 0.000000 6 C 1.398893 2.422845 2.801957 2.426874 1.396558 7 H 4.029651 2.642113 2.160501 3.422115 4.578137 8 H 1.089176 2.156727 3.411365 3.892593 3.407763 9 H 2.155841 1.088020 2.163568 3.420065 3.887360 10 C 3.790704 2.512441 1.484465 2.495539 3.781902 11 C 4.302196 3.812519 2.529299 1.499735 2.507535 12 H 3.406323 3.888668 3.417954 2.163371 1.089319 13 H 2.160209 3.408776 3.890480 3.412279 2.156983 14 S 4.978768 3.899783 2.711050 3.028024 4.331103 15 H 4.839293 4.594705 3.431645 2.179267 2.668529 16 H 4.782479 4.258573 3.004548 2.158737 3.083120 17 H 4.381555 3.161111 2.144491 2.911749 4.212573 18 O 5.112752 4.326494 2.949652 2.482169 3.692878 19 O 4.854052 3.938990 3.077572 3.403187 4.424790 6 7 8 9 10 6 C 0.000000 7 H 4.819620 0.000000 8 H 2.159909 4.716962 0.000000 9 H 3.407550 2.406958 2.480951 0.000000 10 C 4.286088 1.104616 4.666910 2.731204 0.000000 11 C 3.794326 3.987825 5.391182 4.689965 2.902493 12 H 2.154870 5.537460 4.304218 4.976590 4.656562 13 H 1.088567 5.887850 2.487854 4.305348 5.374501 14 S 5.153558 2.442654 5.926030 4.249760 1.844124 15 H 4.053718 4.995821 5.908717 5.549108 3.938563 16 H 4.310541 4.303845 5.845934 5.076774 3.208031 17 H 4.805386 1.770928 5.253542 3.355708 1.103020 18 O 4.858482 3.633387 6.176779 4.994093 2.649465 19 O 5.057129 2.943996 5.700129 4.257994 2.664594 11 12 13 14 15 11 C 0.000000 12 H 2.711536 0.000000 13 H 4.663055 2.479114 0.000000 14 S 2.743425 4.939878 6.182894 0.000000 15 H 1.109108 2.437571 4.740522 3.486940 0.000000 16 H 1.112452 3.232266 5.153247 3.340064 1.805545 17 H 3.029813 5.006086 5.876467 2.435350 4.133167 18 O 1.434134 3.991940 5.798077 1.670862 2.014135 19 O 3.469530 5.038553 6.000589 1.456954 3.959081 16 17 18 19 16 H 0.000000 17 H 2.935805 0.000000 18 O 2.029663 2.855191 0.000000 19 O 4.343264 3.583650 2.617128 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.826380 -0.921388 -0.153662 2 6 0 1.611832 -1.422837 0.319125 3 6 0 0.516344 -0.563671 0.491318 4 6 0 0.646498 0.806808 0.193698 5 6 0 1.865271 1.296350 -0.296031 6 6 0 2.952353 0.436311 -0.466210 7 1 0 -0.841799 -2.183815 0.936676 8 1 0 3.675774 -1.590651 -0.283744 9 1 0 1.514280 -2.482582 0.545425 10 6 0 -0.791645 -1.080732 0.966133 11 6 0 -0.489299 1.756391 0.433414 12 1 0 1.967912 2.351482 -0.546588 13 1 0 3.895552 0.822167 -0.848923 14 16 0 -2.122787 -0.381771 -0.101720 15 1 0 -0.425235 2.662367 -0.203157 16 1 0 -0.517948 2.070675 1.500163 17 1 0 -0.980427 -0.783057 2.011314 18 8 0 -1.798215 1.235425 0.164947 19 8 0 -1.845525 -0.810631 -1.466242 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9688058 0.7838253 0.6559592 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2392672723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002641 -0.000374 -0.000374 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.769911604352E-01 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000409679 -0.000324693 -0.000162942 2 6 -0.001057690 -0.000130668 0.000997011 3 6 0.000493334 0.000622901 -0.000406405 4 6 -0.000173382 -0.000127604 -0.000419491 5 6 -0.000171090 -0.000239961 0.000053528 6 6 -0.000186284 0.000405723 0.000174121 7 1 0.000321754 0.000297166 -0.000317159 8 1 0.000021815 0.000029589 0.000095560 9 1 0.000082709 -0.000060440 -0.000044610 10 6 0.001094410 -0.000169555 0.002185558 11 6 -0.000730550 0.000056562 -0.000418688 12 1 0.000014274 0.000056209 0.000030391 13 1 0.000021856 -0.000043019 -0.000162943 14 16 -0.001258146 -0.001644589 -0.002172235 15 1 0.000612868 0.000175323 0.000877002 16 1 0.000600209 -0.000214484 0.000645199 17 1 0.000927115 0.000466540 -0.000826543 18 8 -0.000435173 0.000833657 -0.000391541 19 8 -0.000587706 0.000011341 0.000264186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002185558 RMS 0.000662919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008959240 RMS 0.001573888 Search for a local minimum. Step number 36 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 31 32 33 34 35 36 DE= -1.06D-04 DEPred=-7.15D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 1.6686D+00 5.9721D-01 Trust test= 1.48D+00 RLast= 1.99D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.00866 0.01134 0.01927 0.02004 Eigenvalues --- 0.02089 0.02133 0.02161 0.02236 0.02293 Eigenvalues --- 0.02955 0.04893 0.05719 0.07543 0.10404 Eigenvalues --- 0.10939 0.13143 0.14310 0.15971 0.16000 Eigenvalues --- 0.16013 0.16023 0.16149 0.19393 0.21993 Eigenvalues --- 0.22521 0.22783 0.23603 0.24730 0.25026 Eigenvalues --- 0.26228 0.28764 0.32537 0.33650 0.33685 Eigenvalues --- 0.33693 0.33757 0.34227 0.38761 0.40129 Eigenvalues --- 0.41252 0.41924 0.42407 0.44446 0.48513 Eigenvalues --- 0.49998 0.50812 0.58913 0.72410 1.43599 Eigenvalues --- 5.97456 RFO step: Lambda=-1.00643572D-04 EMin= 1.69366930D-03 Quartic linear search produced a step of 0.51858. Iteration 1 RMS(Cart)= 0.01815748 RMS(Int)= 0.00025740 Iteration 2 RMS(Cart)= 0.00063661 RMS(Int)= 0.00000346 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63893 -0.00004 -0.00011 -0.00024 -0.00035 2.63858 R2 2.64353 0.00053 -0.00032 0.00028 -0.00004 2.64349 R3 2.05825 -0.00002 -0.00003 0.00001 -0.00001 2.05823 R4 2.65095 0.00071 0.00036 0.00099 0.00134 2.65229 R5 2.05606 0.00010 0.00004 0.00028 0.00032 2.05638 R6 2.66158 -0.00014 0.00003 0.00085 0.00087 2.66246 R7 2.80523 0.00203 -0.00158 -0.00100 -0.00258 2.80266 R8 2.64892 -0.00006 0.00014 0.00086 0.00100 2.64992 R9 2.83409 -0.00122 -0.00030 0.00293 0.00264 2.83673 R10 2.63911 -0.00009 -0.00020 -0.00019 -0.00038 2.63873 R11 2.05852 0.00004 0.00000 0.00015 0.00016 2.05867 R12 2.05709 -0.00007 0.00010 0.00004 0.00014 2.05723 R13 2.08742 -0.00018 0.00008 0.00032 0.00040 2.08782 R14 2.08440 0.00102 0.00005 0.00069 0.00075 2.08515 R15 2.09591 0.00027 -0.00013 0.00072 0.00058 2.09649 R16 2.10223 -0.00067 0.00005 -0.00152 -0.00148 2.10075 R17 2.71012 -0.00285 0.00125 0.00074 0.00199 2.71211 R18 3.15747 -0.00032 -0.00364 -0.00070 -0.00434 3.15313 R19 2.75324 0.00033 -0.00081 -0.00012 -0.00093 2.75231 A1 2.09726 0.00020 -0.00050 -0.00021 -0.00071 2.09654 A2 2.09215 -0.00008 0.00016 0.00010 0.00026 2.09241 A3 2.09377 -0.00012 0.00034 0.00011 0.00045 2.09422 A4 2.09534 0.00006 0.00078 0.00115 0.00192 2.09727 A5 2.09226 0.00002 -0.00044 -0.00039 -0.00082 2.09144 A6 2.09554 -0.00008 -0.00035 -0.00076 -0.00111 2.09443 A7 2.09191 -0.00078 -0.00031 -0.00114 -0.00145 2.09045 A8 2.11065 0.00143 -0.00226 -0.00100 -0.00326 2.10739 A9 2.08052 -0.00066 0.00258 0.00212 0.00471 2.08523 A10 2.08747 0.00103 -0.00067 -0.00008 -0.00076 2.08671 A11 2.10870 -0.00308 0.00451 0.00195 0.00646 2.11516 A12 2.08655 0.00207 -0.00384 -0.00176 -0.00559 2.08096 A13 2.09936 -0.00045 0.00090 0.00071 0.00160 2.10097 A14 2.09504 0.00019 -0.00036 -0.00037 -0.00073 2.09431 A15 2.08878 0.00026 -0.00054 -0.00034 -0.00087 2.08791 A16 2.09482 -0.00007 -0.00017 -0.00033 -0.00050 2.09432 A17 2.09509 0.00000 0.00019 0.00009 0.00028 2.09537 A18 2.09325 0.00007 -0.00002 0.00024 0.00023 2.09348 A19 1.95984 0.00072 -0.00039 0.00041 0.00002 1.95986 A20 1.93894 0.00132 -0.00225 -0.00069 -0.00294 1.93600 A21 1.86189 -0.00058 0.00080 -0.00050 0.00030 1.86218 A22 1.96245 0.00130 -0.00118 0.00082 -0.00036 1.96209 A23 1.93013 0.00217 0.00071 0.00337 0.00407 1.93421 A24 2.01671 -0.00638 0.00282 -0.00246 0.00035 2.01706 A25 1.89767 -0.00003 -0.00112 0.00294 0.00181 1.89948 A26 1.81523 0.00294 0.00141 -0.00333 -0.00192 1.81331 A27 1.83240 0.00013 -0.00288 -0.00152 -0.00440 1.82800 A28 1.97948 -0.00115 0.00319 -0.00291 0.00028 1.97976 A29 2.16369 -0.00896 0.00263 -0.00023 0.00240 2.16609 D1 -0.00806 -0.00023 -0.00051 -0.00049 -0.00100 -0.00906 D2 3.12425 -0.00045 -0.00201 -0.00036 -0.00237 3.12188 D3 3.13878 0.00005 -0.00014 -0.00015 -0.00029 3.13849 D4 -0.01209 -0.00017 -0.00165 -0.00002 -0.00166 -0.01375 D5 0.00867 0.00013 -0.00069 -0.00308 -0.00377 0.00490 D6 -3.12538 0.00013 -0.00113 -0.00343 -0.00456 -3.12994 D7 -3.13818 -0.00015 -0.00105 -0.00342 -0.00448 3.14053 D8 0.01096 -0.00015 -0.00150 -0.00377 -0.00527 0.00568 D9 -0.00640 -0.00004 0.00190 0.00551 0.00741 0.00102 D10 3.11954 -0.00106 0.00252 0.00395 0.00648 3.12602 D11 -3.13870 0.00018 0.00341 0.00538 0.00879 -3.12991 D12 -0.01276 -0.00084 0.00403 0.00382 0.00785 -0.00491 D13 0.02017 0.00043 -0.00211 -0.00696 -0.00907 0.01110 D14 -3.08875 -0.00025 -0.00222 -0.01068 -0.01291 -3.10167 D15 -3.10604 0.00140 -0.00268 -0.00540 -0.00807 -3.11411 D16 0.06823 0.00072 -0.00279 -0.00913 -0.01192 0.05631 D17 -0.22091 0.00040 -0.00442 0.00372 -0.00069 -0.22160 D18 1.86264 0.00105 -0.00521 0.00289 -0.00232 1.86032 D19 2.90512 -0.00061 -0.00383 0.00215 -0.00168 2.90344 D20 -1.29451 0.00005 -0.00462 0.00131 -0.00331 -1.29782 D21 -0.01965 -0.00053 0.00092 0.00341 0.00433 -0.01532 D22 3.12112 -0.00030 0.00204 0.00328 0.00532 3.12645 D23 3.08969 0.00005 0.00118 0.00715 0.00833 3.09802 D24 -0.05272 0.00027 0.00230 0.00702 0.00932 -0.04340 D25 -2.72504 0.00268 0.02493 0.02030 0.04523 -2.67981 D26 1.43319 0.00027 0.02668 0.01352 0.04021 1.47340 D27 -0.64487 0.00289 0.02796 0.01468 0.04264 -0.60222 D28 0.44921 0.00202 0.02476 0.01655 0.04131 0.49051 D29 -1.67575 -0.00040 0.02651 0.00977 0.03629 -1.63946 D30 2.52938 0.00223 0.02779 0.01093 0.03872 2.56810 D31 0.00528 0.00024 0.00048 0.00160 0.00207 0.00736 D32 3.13934 0.00024 0.00092 0.00195 0.00287 -3.14098 D33 -3.13549 0.00002 -0.00064 0.00173 0.00109 -3.13440 D34 -0.00144 0.00002 -0.00019 0.00208 0.00188 0.00044 D35 0.20733 0.00094 -0.04209 -0.00906 -0.05116 0.15618 D36 2.36683 0.00082 -0.04082 -0.01200 -0.05282 2.31401 D37 -1.92381 0.00203 -0.04262 -0.01070 -0.05331 -1.97713 D38 -1.42111 0.00091 0.03026 0.00328 0.03355 -1.38756 Item Value Threshold Converged? Maximum Force 0.008959 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.085296 0.001800 NO RMS Displacement 0.018207 0.001200 NO Predicted change in Energy=-7.073198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.291159 -2.802176 0.282993 2 6 0 -1.940244 -2.819855 -0.069573 3 6 0 -1.265937 -1.618788 -0.339119 4 6 0 -1.956532 -0.393858 -0.251623 5 6 0 -3.309314 -0.387213 0.117592 6 6 0 -3.975630 -1.586031 0.379641 7 1 0 0.652667 -2.596972 -0.498618 8 1 0 -3.810722 -3.737140 0.488384 9 1 0 -1.407731 -3.767202 -0.125407 10 6 0 0.173698 -1.621036 -0.695540 11 6 0 -1.280543 0.905029 -0.582268 12 1 0 -3.846404 0.556896 0.201207 13 1 0 -5.026068 -1.572768 0.665193 14 16 0 1.021737 -0.313860 0.279924 15 1 0 -1.735397 1.766056 -0.050718 16 1 0 -1.313615 1.100479 -1.676122 17 1 0 0.314127 -1.409950 -1.769433 18 8 0 0.110783 0.984144 -0.239175 19 8 0 0.820534 -0.637407 1.685666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396276 0.000000 3 C 2.426717 1.403534 0.000000 4 C 2.804825 2.432873 1.408912 0.000000 5 C 2.420689 2.797701 2.429147 1.402278 0.000000 6 C 1.398875 2.422170 2.803592 2.428277 1.396356 7 H 4.025766 2.637602 2.159473 3.423834 4.578214 8 H 1.089169 2.156714 3.412933 3.893992 3.407479 9 H 2.155311 1.088188 2.163668 3.420024 3.885794 10 C 3.789176 2.509533 1.483101 2.498181 3.783501 11 C 4.305186 3.817437 2.535545 1.501131 2.505116 12 H 3.405636 3.887058 3.418241 2.163471 1.089403 13 H 2.160423 3.408433 3.892216 3.413566 2.157001 14 S 4.979237 3.895573 2.705458 3.026389 4.334713 15 H 4.837407 4.590522 3.429393 2.180479 2.672472 16 H 4.793697 4.282836 3.030555 2.162309 3.068135 17 H 4.375938 3.155875 2.141498 2.914118 4.211435 18 O 5.116844 4.325030 2.946286 2.484519 3.702022 19 O 4.853837 3.932663 3.068586 3.394775 4.424601 6 7 8 9 10 6 C 0.000000 7 H 4.818140 0.000000 8 H 2.160160 4.711263 0.000000 9 H 3.406858 2.398742 2.480325 0.000000 10 C 4.286509 1.104826 4.664245 2.726169 0.000000 11 C 3.793961 4.001039 5.394241 4.696237 2.916960 12 H 2.154222 5.538798 4.303777 4.975101 4.659267 13 H 1.088640 5.886551 2.488540 4.304991 5.375081 14 S 5.157717 2.440274 5.925788 4.241718 1.838317 15 H 4.054669 4.993944 5.906164 5.543454 3.941171 16 H 4.304627 4.350163 5.858600 5.109588 3.252735 17 H 4.801202 1.771610 5.246707 3.350261 1.103415 18 O 4.866981 3.631162 6.180459 4.989400 2.645598 19 O 5.060511 2.939246 5.700032 4.247442 2.656326 11 12 13 14 15 11 C 0.000000 12 H 2.705304 0.000000 13 H 4.660965 2.478379 0.000000 14 S 2.744005 4.946030 6.189445 0.000000 15 H 1.109416 2.445789 4.742235 3.469462 0.000000 16 H 1.111671 3.199198 5.139097 3.358622 1.806331 17 H 3.051469 5.006189 5.871252 2.429401 4.152294 18 O 1.435187 4.004474 5.808866 1.668567 2.013773 19 O 3.455019 5.040862 6.008246 1.456460 3.914644 16 17 18 19 16 H 0.000000 17 H 2.993410 0.000000 18 O 2.026638 2.848636 0.000000 19 O 4.344704 3.576448 2.614992 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.827213 -0.922335 -0.152833 2 6 0 1.609245 -1.424308 0.309946 3 6 0 0.513277 -0.565218 0.485231 4 6 0 0.645433 0.806361 0.191394 5 6 0 1.869142 1.296658 -0.286653 6 6 0 2.957093 0.437517 -0.454136 7 1 0 -0.839122 -2.191182 0.921788 8 1 0 3.675594 -1.592570 -0.284452 9 1 0 1.508174 -2.486162 0.525361 10 6 0 -0.791913 -1.087936 0.957283 11 6 0 -0.490118 1.762290 0.415260 12 1 0 1.974977 2.353356 -0.529526 13 1 0 3.904051 0.825741 -0.825202 14 16 0 -2.122420 -0.383025 -0.097356 15 1 0 -0.437538 2.645822 -0.253627 16 1 0 -0.510338 2.111707 1.470395 17 1 0 -0.977536 -0.796261 2.005135 18 8 0 -1.802564 1.230677 0.181520 19 8 0 -1.844408 -0.800705 -1.464663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9736973 0.7842152 0.6551684 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2803904822 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000893 0.000147 0.000048 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.770797422189E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000536057 -0.000260164 -0.000108213 2 6 -0.000938688 -0.000027851 0.000874628 3 6 -0.001362609 0.000703104 0.000233336 4 6 0.000092642 0.000175728 -0.000671326 5 6 -0.000027292 -0.000137411 -0.000058397 6 6 -0.000192316 0.000422507 0.000050153 7 1 0.000414320 0.000291151 -0.000310540 8 1 0.000013456 0.000048212 0.000054408 9 1 0.000033779 -0.000038720 -0.000183203 10 6 0.000996608 -0.000585842 0.000723923 11 6 -0.000038085 -0.000643214 0.000401025 12 1 0.000049149 0.000059634 0.000090531 13 1 0.000090318 -0.000038064 -0.000092305 14 16 0.000305973 -0.000866524 -0.001485890 15 1 0.000256520 -0.000077376 0.000676921 16 1 0.000454796 -0.000394615 0.000424106 17 1 0.001023467 0.000238907 -0.001085317 18 8 -0.001190342 0.001101090 -0.000911784 19 8 -0.000517753 0.000029449 0.001377945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485890 RMS 0.000593078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002524614 RMS 0.000586153 Search for a local minimum. Step number 37 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 33 34 35 36 37 DE= -8.86D-05 DEPred=-7.07D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.6686D+00 4.3083D-01 Trust test= 1.25D+00 RLast= 1.44D-01 DXMaxT set to 9.92D-01 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00971 0.01043 0.01922 0.02004 Eigenvalues --- 0.02091 0.02135 0.02161 0.02264 0.02293 Eigenvalues --- 0.02933 0.05037 0.05805 0.07606 0.10386 Eigenvalues --- 0.10972 0.13634 0.15069 0.15997 0.16000 Eigenvalues --- 0.16016 0.16033 0.16864 0.19242 0.22001 Eigenvalues --- 0.22423 0.23405 0.23910 0.24498 0.25209 Eigenvalues --- 0.25912 0.28617 0.32723 0.33650 0.33685 Eigenvalues --- 0.33705 0.33746 0.34233 0.38755 0.40242 Eigenvalues --- 0.41666 0.42033 0.42275 0.45226 0.48523 Eigenvalues --- 0.50511 0.51779 0.58830 0.86921 1.38542 Eigenvalues --- 5.56491 RFO step: Lambda=-3.56475450D-04 EMin= 6.39678629D-04 Quartic linear search produced a step of 1.03391. Iteration 1 RMS(Cart)= 0.07361402 RMS(Int)= 0.01278885 Iteration 2 RMS(Cart)= 0.03557816 RMS(Int)= 0.00069470 Iteration 3 RMS(Cart)= 0.00104671 RMS(Int)= 0.00003642 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00003642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63858 -0.00034 -0.00036 -0.00161 -0.00198 2.63660 R2 2.64349 0.00024 -0.00004 0.00011 0.00008 2.64357 R3 2.05823 -0.00004 -0.00001 -0.00018 -0.00020 2.05803 R4 2.65229 0.00050 0.00139 0.00209 0.00347 2.65577 R5 2.05638 0.00006 0.00033 0.00040 0.00073 2.05711 R6 2.66246 -0.00022 0.00090 -0.00180 -0.00090 2.66156 R7 2.80266 0.00252 -0.00266 -0.00075 -0.00342 2.79924 R8 2.64992 -0.00013 0.00104 0.00222 0.00326 2.65318 R9 2.83673 -0.00117 0.00273 -0.00023 0.00250 2.83922 R10 2.63873 -0.00025 -0.00039 -0.00128 -0.00167 2.63706 R11 2.05867 0.00003 0.00016 0.00047 0.00063 2.05931 R12 2.05723 -0.00011 0.00014 -0.00008 0.00007 2.05730 R13 2.08782 -0.00013 0.00041 -0.00068 -0.00027 2.08755 R14 2.08515 0.00123 0.00077 0.00361 0.00438 2.08954 R15 2.09649 0.00016 0.00060 0.00118 0.00178 2.09827 R16 2.10075 -0.00050 -0.00153 0.00064 -0.00089 2.09986 R17 2.71211 -0.00159 0.00206 -0.00124 0.00082 2.71293 R18 3.15313 0.00050 -0.00448 -0.00337 -0.00785 3.14528 R19 2.75231 0.00139 -0.00097 0.00143 0.00047 2.75278 A1 2.09654 0.00006 -0.00074 -0.00188 -0.00264 2.09390 A2 2.09241 -0.00001 0.00027 0.00102 0.00130 2.09371 A3 2.09422 -0.00006 0.00046 0.00086 0.00133 2.09555 A4 2.09727 0.00017 0.00199 0.00374 0.00571 2.10298 A5 2.09144 -0.00003 -0.00085 -0.00099 -0.00183 2.08961 A6 2.09443 -0.00014 -0.00115 -0.00275 -0.00389 2.09054 A7 2.09045 -0.00053 -0.00150 -0.00178 -0.00331 2.08714 A8 2.10739 0.00054 -0.00337 -0.00767 -0.01103 2.09636 A9 2.08523 -0.00001 0.00487 0.00938 0.01425 2.09948 A10 2.08671 0.00048 -0.00079 -0.00224 -0.00306 2.08365 A11 2.11516 -0.00062 0.00668 0.02057 0.02724 2.14240 A12 2.08096 0.00015 -0.00578 -0.01819 -0.02399 2.05697 A13 2.10097 -0.00007 0.00166 0.00362 0.00527 2.10623 A14 2.09431 -0.00001 -0.00076 -0.00177 -0.00252 2.09179 A15 2.08791 0.00008 -0.00090 -0.00185 -0.00274 2.08516 A16 2.09432 -0.00011 -0.00052 -0.00146 -0.00199 2.09233 A17 2.09537 0.00002 0.00029 0.00068 0.00098 2.09635 A18 2.09348 0.00009 0.00024 0.00078 0.00102 2.09449 A19 1.95986 0.00080 0.00002 0.00420 0.00422 1.96408 A20 1.93600 0.00142 -0.00304 0.00224 -0.00080 1.93520 A21 1.86218 -0.00075 0.00031 -0.00201 -0.00170 1.86048 A22 1.96209 0.00023 -0.00038 -0.00727 -0.00773 1.95436 A23 1.93421 0.00013 0.00421 0.00005 0.00434 1.93855 A24 2.01706 -0.00077 0.00037 0.02210 0.02245 2.03951 A25 1.89948 0.00040 0.00187 -0.00298 -0.00112 1.89836 A26 1.81331 0.00021 -0.00199 0.00645 0.00442 1.81773 A27 1.82800 -0.00017 -0.00455 -0.01967 -0.02421 1.80379 A28 1.97976 -0.00129 0.00029 0.00322 0.00350 1.98327 A29 2.16609 -0.00239 0.00249 0.00031 0.00280 2.16889 D1 -0.00906 -0.00005 -0.00103 -0.00204 -0.00305 -0.01211 D2 3.12188 0.00001 -0.00245 -0.00175 -0.00419 3.11770 D3 3.13849 -0.00001 -0.00030 -0.00094 -0.00123 3.13727 D4 -0.01375 0.00004 -0.00172 -0.00064 -0.00236 -0.01611 D5 0.00490 -0.00002 -0.00389 -0.00193 -0.00582 -0.00092 D6 -3.12994 0.00001 -0.00472 -0.00223 -0.00697 -3.13691 D7 3.14053 -0.00005 -0.00463 -0.00304 -0.00765 3.13288 D8 0.00568 -0.00002 -0.00545 -0.00334 -0.00879 -0.00311 D9 0.00102 0.00006 0.00766 0.00521 0.01286 0.01388 D10 3.12602 -0.00021 0.00670 0.00062 0.00734 3.13335 D11 -3.12991 0.00001 0.00909 0.00491 0.01399 -3.11592 D12 -0.00491 -0.00026 0.00812 0.00031 0.00846 0.00355 D13 0.01110 -0.00002 -0.00938 -0.00445 -0.01379 -0.00269 D14 -3.10167 -0.00020 -0.01335 -0.00965 -0.02311 -3.12478 D15 -3.11411 0.00025 -0.00835 0.00025 -0.00801 -3.12212 D16 0.05631 0.00006 -0.01232 -0.00495 -0.01734 0.03897 D17 -0.22160 -0.00006 -0.00072 -0.02402 -0.02472 -0.24633 D18 1.86032 0.00050 -0.00240 -0.02222 -0.02461 1.83570 D19 2.90344 -0.00033 -0.00174 -0.02870 -0.03045 2.87299 D20 -1.29782 0.00022 -0.00342 -0.02691 -0.03034 -1.32816 D21 -0.01532 -0.00005 0.00448 0.00049 0.00501 -0.01030 D22 3.12645 -0.00009 0.00550 0.00062 0.00618 3.13263 D23 3.09802 0.00012 0.00861 0.00622 0.01472 3.11274 D24 -0.04340 0.00008 0.00963 0.00636 0.01589 -0.02751 D25 -2.67981 0.00060 0.04676 0.10701 0.15378 -2.52603 D26 1.47340 -0.00017 0.04157 0.11596 0.15755 1.63095 D27 -0.60222 0.00050 0.04409 0.12625 0.17034 -0.43189 D28 0.49051 0.00041 0.04271 0.10157 0.14426 0.63478 D29 -1.63946 -0.00036 0.03752 0.11051 0.14804 -1.49142 D30 2.56810 0.00031 0.04004 0.12081 0.16082 2.72892 D31 0.00736 0.00006 0.00215 0.00270 0.00481 0.01217 D32 -3.14098 0.00003 0.00297 0.00300 0.00596 -3.13502 D33 -3.13440 0.00010 0.00112 0.00256 0.00365 -3.13075 D34 0.00044 0.00007 0.00195 0.00286 0.00480 0.00524 D35 0.15618 -0.00028 -0.05289 -0.21367 -0.26671 -0.11053 D36 2.31401 -0.00031 -0.05461 -0.20452 -0.25909 2.05492 D37 -1.97713 0.00015 -0.05512 -0.21288 -0.26791 -2.24504 D38 -1.38756 0.00006 0.03468 0.15801 0.19269 -1.19487 Item Value Threshold Converged? Maximum Force 0.002525 0.000450 NO RMS Force 0.000586 0.000300 NO Maximum Displacement 0.304815 0.001800 NO RMS Displacement 0.075611 0.001200 NO Predicted change in Energy=-1.180794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305121 -2.808524 0.266924 2 6 0 -1.950354 -2.831028 -0.065889 3 6 0 -1.262279 -1.635604 -0.335306 4 6 0 -1.944726 -0.406409 -0.251389 5 6 0 -3.304636 -0.395893 0.097549 6 6 0 -3.984558 -1.588408 0.348453 7 1 0 0.646234 -2.642423 -0.447676 8 1 0 -3.830818 -3.740419 0.470089 9 1 0 -1.420180 -3.780911 -0.106341 10 6 0 0.178546 -1.668397 -0.677613 11 6 0 -1.285022 0.911207 -0.544719 12 1 0 -3.837970 0.551423 0.172895 13 1 0 -5.040597 -1.567888 0.612225 14 16 0 1.067178 -0.260056 0.241050 15 1 0 -1.666952 1.722133 0.110583 16 1 0 -1.437127 1.206854 -1.605013 17 1 0 0.330900 -1.492188 -1.758533 18 8 0 0.140322 0.972699 -0.384662 19 8 0 0.841408 -0.497822 1.660379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395229 0.000000 3 C 2.431383 1.405372 0.000000 4 C 2.808821 2.431710 1.408438 0.000000 5 C 2.418569 2.791178 2.428059 1.404002 0.000000 6 C 1.398916 2.419457 2.807233 2.432662 1.395471 7 H 4.018886 2.631274 2.160725 3.428026 4.577504 8 H 1.089065 2.156481 3.417060 3.897883 3.406098 9 H 2.153570 1.088577 2.163261 3.418106 3.879574 10 C 3.785231 2.501626 1.481292 2.506505 3.788496 11 C 4.309983 3.830961 2.555508 1.502453 2.489951 12 H 3.403236 3.880861 3.416949 2.163754 1.089739 13 H 2.161084 3.406605 3.895906 3.417495 2.156855 14 S 5.060865 3.976130 2.765988 3.055403 4.376277 15 H 4.820258 4.565384 3.411301 2.176896 2.677351 16 H 4.807994 4.351643 3.118060 2.166235 2.992508 17 H 4.365302 3.140328 2.141113 2.937494 4.226585 18 O 5.156868 4.352112 2.961921 2.503424 3.738089 19 O 4.947197 4.027131 3.114933 3.380201 4.431986 6 7 8 9 10 6 C 0.000000 7 H 4.815497 0.000000 8 H 2.160922 4.700201 0.000000 9 H 3.404401 2.383848 2.478929 0.000000 10 C 4.288432 1.104685 4.656769 2.710165 0.000000 11 C 3.785938 4.045671 5.398938 4.714490 2.968847 12 H 2.152019 5.540203 4.302125 4.969185 4.667265 13 H 1.088675 5.883711 2.490714 4.303629 5.377103 14 S 5.224567 2.515394 6.012965 4.324818 1.901850 15 H 4.048155 4.971099 5.886512 5.512843 3.939900 16 H 4.256633 4.527334 5.874633 5.208081 3.426009 17 H 4.803315 1.772236 5.228881 3.321788 1.105735 18 O 4.910333 3.650894 6.222060 5.010932 2.657569 19 O 5.118640 3.013520 5.810415 4.360591 2.697376 11 12 13 14 15 11 C 0.000000 12 H 2.676183 0.000000 13 H 4.646372 2.476046 0.000000 14 S 2.742652 4.972285 6.257245 0.000000 15 H 1.110357 2.467339 4.738919 3.379581 0.000000 16 H 1.111200 3.058527 5.059677 3.439669 1.805990 17 H 3.140200 5.028542 5.871899 2.461419 4.221003 18 O 1.435621 4.039202 5.855791 1.664411 2.018207 19 O 3.371872 5.020966 6.069732 1.456708 3.690790 16 17 18 19 16 H 0.000000 17 H 3.230220 0.000000 18 O 2.008091 2.828341 0.000000 19 O 4.331330 3.596991 2.614602 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.869911 -0.892921 -0.163446 2 6 0 1.655258 -1.425657 0.269536 3 6 0 0.538016 -0.593885 0.456605 4 6 0 0.644603 0.784578 0.187946 5 6 0 1.868566 1.306499 -0.260086 6 6 0 2.977596 0.476424 -0.428519 7 1 0 -0.774928 -2.271009 0.820154 8 1 0 3.731292 -1.544822 -0.301683 9 1 0 1.569808 -2.495224 0.453173 10 6 0 -0.750364 -1.169978 0.906518 11 6 0 -0.497208 1.741398 0.383211 12 1 0 1.957188 2.370489 -0.478264 13 1 0 3.923080 0.893811 -0.770660 14 16 0 -2.164749 -0.383494 -0.092477 15 1 0 -0.502191 2.544424 -0.383611 16 1 0 -0.458691 2.209116 1.390446 17 1 0 -0.938384 -0.932290 1.969910 18 8 0 -1.821853 1.191144 0.323696 19 8 0 -1.891829 -0.690811 -1.490000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9961253 0.7661414 0.6435537 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3936956518 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999859 -0.016251 -0.003132 -0.002749 Ang= -1.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.756736712955E-01 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000748808 -0.000280163 -0.000053504 2 6 -0.000587646 -0.000336784 0.000603805 3 6 0.001296880 0.002590168 0.002196745 4 6 0.000696572 0.000298895 -0.000588018 5 6 -0.000443964 0.000125513 -0.000158143 6 6 -0.000266544 0.000646443 -0.000125578 7 1 0.000766912 0.003962411 0.001325084 8 1 -0.000011474 0.000093639 -0.000029567 9 1 -0.000052750 -0.000014339 -0.000396004 10 6 0.009001321 0.011410569 0.004695513 11 6 0.000918618 -0.000404385 0.000625060 12 1 0.000036588 0.000000579 0.000136101 13 1 0.000224594 -0.000027330 0.000026009 14 16 -0.013334577 -0.018040585 -0.009641871 15 1 -0.000245267 -0.000424234 0.000700756 16 1 0.000147412 -0.000684769 -0.000285259 17 1 0.000878907 0.000335226 0.001307176 18 8 -0.000380925 0.000197344 -0.000594440 19 8 0.000606534 0.000551803 0.000256135 ------------------------------------------------------------------- Cartesian Forces: Max 0.018040585 RMS 0.003908410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.070898459 RMS 0.014644934 Search for a local minimum. Step number 38 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 33 34 35 36 38 37 DE= 1.41D-03 DEPred=-1.18D-04 R=-1.19D+01 Trust test=-1.19D+01 RLast= 6.34D-01 DXMaxT set to 4.96D-01 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81989. Iteration 1 RMS(Cart)= 0.06492814 RMS(Int)= 0.00501729 Iteration 2 RMS(Cart)= 0.01004496 RMS(Int)= 0.00010328 Iteration 3 RMS(Cart)= 0.00014776 RMS(Int)= 0.00000509 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63660 0.00322 0.00162 0.00000 0.00162 2.63822 R2 2.64357 0.00588 -0.00006 0.00000 -0.00006 2.64350 R3 2.05803 -0.00008 0.00016 0.00000 0.00016 2.05820 R4 2.65577 -0.00141 -0.00285 0.00000 -0.00285 2.65292 R5 2.05711 0.00000 -0.00060 0.00000 -0.00060 2.05651 R6 2.66156 -0.01612 0.00073 0.00000 0.00073 2.66230 R7 2.79924 0.00832 0.00280 0.00000 0.00280 2.80204 R8 2.65318 -0.00353 -0.00267 0.00000 -0.00267 2.65051 R9 2.83922 -0.02014 -0.00205 0.00000 -0.00205 2.83718 R10 2.63706 0.00138 0.00137 0.00000 0.00137 2.63843 R11 2.05931 -0.00001 -0.00052 0.00000 -0.00052 2.05879 R12 2.05730 -0.00021 -0.00005 0.00000 -0.00005 2.05724 R13 2.08755 -0.00289 0.00022 0.00000 0.00022 2.08777 R14 2.08954 -0.00110 -0.00359 0.00000 -0.00359 2.08594 R15 2.09827 0.00019 -0.00146 0.00000 -0.00146 2.09681 R16 2.09986 0.00007 0.00073 0.00000 0.00073 2.10059 R17 2.71293 -0.01487 -0.00067 0.00000 -0.00067 2.71226 R18 3.14528 0.00234 0.00644 0.00000 0.00644 3.15172 R19 2.75278 0.00007 -0.00038 0.00000 -0.00038 2.75240 A1 2.09390 0.00193 0.00216 0.00000 0.00217 2.09607 A2 2.09371 -0.00092 -0.00107 0.00000 -0.00107 2.09264 A3 2.09555 -0.00103 -0.00109 0.00000 -0.00109 2.09446 A4 2.10298 -0.00558 -0.00468 0.00000 -0.00468 2.09830 A5 2.08961 0.00280 0.00150 0.00000 0.00150 2.09111 A6 2.09054 0.00276 0.00319 0.00000 0.00319 2.09373 A7 2.08714 0.00041 0.00272 0.00000 0.00272 2.08986 A8 2.09636 0.02279 0.00905 0.00000 0.00905 2.10540 A9 2.09948 -0.02330 -0.01168 0.00000 -0.01168 2.08779 A10 2.08365 0.01294 0.00251 0.00000 0.00251 2.08617 A11 2.14240 -0.04967 -0.02234 0.00000 -0.02233 2.12007 A12 2.05697 0.03679 0.01967 0.00000 0.01967 2.07664 A13 2.10623 -0.00960 -0.00432 0.00000 -0.00432 2.10192 A14 2.09179 0.00480 0.00207 0.00000 0.00207 2.09386 A15 2.08516 0.00480 0.00225 0.00000 0.00225 2.08741 A16 2.09233 -0.00013 0.00163 0.00000 0.00163 2.09396 A17 2.09635 0.00003 -0.00080 0.00000 -0.00080 2.09555 A18 2.09449 0.00010 -0.00083 0.00000 -0.00083 2.09366 A19 1.96408 0.00321 -0.00346 0.00000 -0.00346 1.96062 A20 1.93520 0.00200 0.00065 0.00000 0.00065 1.93586 A21 1.86048 -0.00017 0.00139 0.00000 0.00139 1.86188 A22 1.95436 0.01191 0.00634 0.00000 0.00635 1.96071 A23 1.93855 0.01943 -0.00356 0.00000 -0.00357 1.93498 A24 2.03951 -0.07090 -0.01841 0.00000 -0.01840 2.02111 A25 1.89836 -0.00384 0.00092 0.00000 0.00092 1.89928 A26 1.81773 0.03343 -0.00362 0.00000 -0.00361 1.81411 A27 1.80379 0.01245 0.01985 0.00000 0.01985 1.82364 A28 1.98327 0.00000 -0.00287 0.00000 -0.00287 1.98039 A29 2.16889 -0.05906 -0.00229 0.00000 -0.00229 2.16660 D1 -0.01211 -0.00127 0.00250 0.00000 0.00250 -0.00961 D2 3.11770 -0.00277 0.00343 0.00000 0.00343 3.12112 D3 3.13727 0.00035 0.00101 0.00000 0.00100 3.13827 D4 -0.01611 -0.00116 0.00194 0.00000 0.00194 -0.01418 D5 -0.00092 0.00122 0.00477 0.00000 0.00477 0.00385 D6 -3.13691 0.00126 0.00571 0.00000 0.00571 -3.13119 D7 3.13288 -0.00040 0.00627 0.00000 0.00627 3.13915 D8 -0.00311 -0.00035 0.00721 0.00000 0.00721 0.00410 D9 0.01388 -0.00112 -0.01054 0.00000 -0.01054 0.00334 D10 3.13335 -0.00651 -0.00602 0.00000 -0.00602 3.12733 D11 -3.11592 0.00039 -0.01147 0.00000 -0.01147 -3.12739 D12 0.00355 -0.00500 -0.00694 0.00000 -0.00694 -0.00339 D13 -0.00269 0.00353 0.01130 0.00000 0.01130 0.00861 D14 -3.12478 -0.00092 0.01895 0.00000 0.01897 -3.10582 D15 -3.12212 0.00833 0.00657 0.00000 0.00656 -3.11557 D16 0.03897 0.00389 0.01422 0.00000 0.01422 0.05319 D17 -0.24633 -0.00009 0.02027 0.00000 0.02027 -0.22606 D18 1.83570 0.00322 0.02018 0.00000 0.02018 1.85588 D19 2.87299 -0.00521 0.02497 0.00000 0.02497 2.89796 D20 -1.32816 -0.00190 0.02488 0.00000 0.02488 -1.30328 D21 -0.01030 -0.00362 -0.00411 0.00000 -0.00412 -0.01442 D22 3.13263 -0.00210 -0.00507 0.00000 -0.00507 3.12755 D23 3.11274 -0.00034 -0.01207 0.00000 -0.01206 3.10069 D24 -0.02751 0.00117 -0.01303 0.00000 -0.01301 -0.04053 D25 -2.52603 0.01792 -0.12608 0.00000 -0.12608 -2.65211 D26 1.63095 0.00060 -0.12918 0.00000 -0.12918 1.50177 D27 -0.43189 0.01915 -0.13966 0.00000 -0.13965 -0.57154 D28 0.63478 0.01377 -0.11828 0.00000 -0.11828 0.51650 D29 -1.49142 -0.00355 -0.12137 0.00000 -0.12138 -1.61280 D30 2.72892 0.01500 -0.13185 0.00000 -0.13185 2.59707 D31 0.01217 0.00118 -0.00395 0.00000 -0.00394 0.00823 D32 -3.13502 0.00114 -0.00488 0.00000 -0.00488 -3.13990 D33 -3.13075 -0.00032 -0.00300 0.00000 -0.00299 -3.13374 D34 0.00524 -0.00037 -0.00393 0.00000 -0.00393 0.00131 D35 -0.11053 0.00994 0.21867 0.00000 0.21869 0.10816 D36 2.05492 0.00564 0.21242 0.00000 0.21241 2.26733 D37 -2.24504 0.01850 0.21966 0.00000 0.21964 -2.02539 D38 -1.19487 -0.00216 -0.15799 0.00000 -0.15799 -1.35285 Item Value Threshold Converged? Maximum Force 0.070898 0.000450 NO RMS Force 0.014645 0.000300 NO Maximum Displacement 0.251571 0.001800 NO RMS Displacement 0.062791 0.001200 NO Predicted change in Energy=-7.449960D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292751 -2.802920 0.281415 2 6 0 -1.941174 -2.821299 -0.067816 3 6 0 -1.264782 -1.621214 -0.338236 4 6 0 -1.954252 -0.395654 -0.252052 5 6 0 -3.308278 -0.388476 0.113757 6 6 0 -3.976673 -1.586194 0.374687 7 1 0 0.652349 -2.604169 -0.488928 8 1 0 -3.813112 -3.737356 0.487089 9 1 0 -1.408794 -3.768989 -0.120373 10 6 0 0.175062 -1.628776 -0.692375 11 6 0 -1.281538 0.906665 -0.576904 12 1 0 -3.844960 0.556109 0.195382 13 1 0 -5.028112 -1.571752 0.656500 14 16 0 1.027040 -0.308502 0.272843 15 1 0 -1.724216 1.759834 -0.022542 16 1 0 -1.336528 1.119727 -1.666493 17 1 0 0.317457 -1.424589 -1.767772 18 8 0 0.117793 0.981407 -0.266625 19 8 0 0.819719 -0.615505 1.681450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396088 0.000000 3 C 2.427561 1.403865 0.000000 4 C 2.805547 2.432666 1.408826 0.000000 5 C 2.420308 2.796529 2.428954 1.402588 0.000000 6 C 1.398882 2.421683 2.804253 2.429068 1.396197 7 H 4.024517 2.636444 2.159699 3.424619 4.578110 8 H 1.089150 2.156672 3.413679 3.894696 3.407232 9 H 2.154997 1.088258 2.163595 3.419685 3.884678 10 C 3.788483 2.508114 1.482776 2.499691 3.784423 11 C 4.306124 3.819948 2.539176 1.501369 2.502415 12 H 3.405204 3.885944 3.418011 2.163522 1.089464 13 H 2.160542 3.408106 3.892890 3.414276 2.156974 14 S 4.988265 3.903907 2.710918 3.028401 4.338973 15 H 4.834400 4.586491 3.426694 2.179845 2.672652 16 H 4.796697 4.295701 3.046665 2.163009 3.054793 17 H 4.374078 3.153103 2.141429 2.918352 4.214219 18 O 5.123796 4.328907 2.947927 2.487947 3.709344 19 O 4.863876 3.943093 3.071762 3.388463 4.421489 6 7 8 9 10 6 C 0.000000 7 H 4.817670 0.000000 8 H 2.160297 4.709253 0.000000 9 H 3.406417 2.396028 2.480071 0.000000 10 C 4.286880 1.104800 4.662915 2.723288 0.000000 11 C 3.792575 4.009191 5.395171 4.699612 2.926342 12 H 2.153825 5.539082 4.303481 4.974040 4.660731 13 H 1.088646 5.886044 2.488928 4.304746 5.375475 14 S 5.165270 2.447606 5.935488 4.250045 1.844082 15 H 4.053056 4.991002 5.902738 5.538678 3.941905 16 H 4.296369 4.382886 5.861965 5.127889 3.284521 17 H 4.801645 1.771723 5.243557 3.345157 1.103832 18 O 4.875295 3.632013 6.187634 4.991805 2.645297 19 O 5.065100 2.948446 5.712756 4.261138 2.660328 11 12 13 14 15 11 C 0.000000 12 H 2.700083 0.000000 13 H 4.658395 2.477957 0.000000 14 S 2.743762 4.948730 6.197407 0.000000 15 H 1.109585 2.448264 4.740917 3.454660 0.000000 16 H 1.111586 3.174346 5.125245 3.374509 1.806270 17 H 3.067523 5.010275 5.871444 2.431721 4.165910 18 O 1.435265 4.012198 5.818170 1.667818 2.014578 19 O 3.439831 5.033916 6.013489 1.456505 3.875233 16 17 18 19 16 H 0.000000 17 H 3.036357 0.000000 18 O 2.023317 2.842907 0.000000 19 O 4.343863 3.578269 2.614923 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.832846 -0.917925 -0.153407 2 6 0 1.614951 -1.424358 0.304105 3 6 0 0.515676 -0.569246 0.480783 4 6 0 0.644266 0.803368 0.190633 5 6 0 1.868542 1.298253 -0.282118 6 6 0 2.959789 0.443455 -0.449046 7 1 0 -0.831003 -2.203502 0.905009 8 1 0 3.683153 -1.585565 -0.285630 9 1 0 1.515865 -2.487482 0.514472 10 6 0 -0.787095 -1.100451 0.949008 11 6 0 -0.491900 1.760340 0.408441 12 1 0 1.972093 2.356100 -0.521213 13 1 0 3.906920 0.836099 -0.815003 14 16 0 -2.126507 -0.384607 -0.097022 15 1 0 -0.448795 2.629798 -0.279574 16 1 0 -0.501162 2.132086 1.455982 17 1 0 -0.973330 -0.817656 1.999622 18 8 0 -1.807787 1.224169 0.206091 19 8 0 -1.847474 -0.782517 -1.470054 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9772438 0.7822008 0.6538959 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1928558261 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002488 -0.000276 -0.000512 Ang= -0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013751 0.002859 0.002244 Ang= 1.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.771086466173E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000566080 -0.000258642 -0.000092435 2 6 -0.000863482 -0.000066078 0.000809056 3 6 -0.001238941 0.000876854 0.000508661 4 6 0.000215342 0.000214525 -0.000627784 5 6 -0.000097373 -0.000097452 -0.000078502 6 6 -0.000199659 0.000454875 0.000012263 7 1 0.000427094 0.000668681 -0.000120204 8 1 0.000008629 0.000054848 0.000040806 9 1 0.000016950 -0.000036197 -0.000222110 10 6 0.001922777 0.000770739 0.001181727 11 6 0.000115537 -0.000584038 0.000385663 12 1 0.000048686 0.000051845 0.000099323 13 1 0.000111227 -0.000036072 -0.000069733 14 16 -0.000994978 -0.002629711 -0.002473095 15 1 0.000168047 -0.000138232 0.000668366 16 1 0.000399771 -0.000461330 0.000298654 17 1 0.000979774 0.000207067 -0.000808687 18 8 -0.001172215 0.000929278 -0.000824177 19 8 -0.000413266 0.000079039 0.001312209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002629711 RMS 0.000766578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.008641627 RMS 0.001855491 Search for a local minimum. Step number 39 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 34 35 36 38 37 39 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.00986 0.01057 0.01904 0.02003 Eigenvalues --- 0.02091 0.02135 0.02160 0.02246 0.02293 Eigenvalues --- 0.02903 0.05165 0.05809 0.07594 0.09764 Eigenvalues --- 0.10943 0.13373 0.14786 0.15799 0.16000 Eigenvalues --- 0.16004 0.16027 0.16073 0.18026 0.22001 Eigenvalues --- 0.22146 0.23135 0.23777 0.24124 0.25160 Eigenvalues --- 0.26079 0.28650 0.32673 0.33650 0.33678 Eigenvalues --- 0.33686 0.33751 0.34238 0.38642 0.40285 Eigenvalues --- 0.41418 0.41768 0.42137 0.45374 0.47252 Eigenvalues --- 0.48528 0.50680 0.58836 0.71283 1.39333 Eigenvalues --- 9.04169 RFO step: Lambda=-1.72446789D-04 EMin= 1.39772399D-03 Quartic linear search produced a step of 0.04962. Iteration 1 RMS(Cart)= 0.01892621 RMS(Int)= 0.00029693 Iteration 2 RMS(Cart)= 0.00071334 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63822 0.00002 -0.00002 -0.00178 -0.00180 2.63643 R2 2.64350 0.00084 0.00000 0.00079 0.00079 2.64429 R3 2.05820 -0.00004 0.00000 -0.00015 -0.00016 2.05804 R4 2.65292 0.00026 0.00003 0.00198 0.00201 2.65493 R5 2.05651 0.00005 0.00001 0.00055 0.00056 2.05707 R6 2.66230 -0.00195 -0.00001 -0.00098 -0.00098 2.66131 R7 2.80204 0.00316 -0.00003 0.00225 0.00222 2.80426 R8 2.65051 -0.00047 0.00003 0.00067 0.00070 2.65121 R9 2.83718 -0.00315 0.00002 -0.00237 -0.00235 2.83483 R10 2.63843 -0.00009 -0.00001 -0.00125 -0.00126 2.63717 R11 2.05879 0.00003 0.00001 0.00032 0.00032 2.05911 R12 2.05724 -0.00013 0.00000 -0.00041 -0.00041 2.05684 R13 2.08777 -0.00043 0.00000 -0.00030 -0.00030 2.08747 R14 2.08594 0.00095 0.00004 0.00439 0.00443 2.09037 R15 2.09681 0.00016 0.00002 0.00190 0.00191 2.09872 R16 2.10059 -0.00040 -0.00001 -0.00293 -0.00294 2.09765 R17 2.71226 -0.00303 0.00001 -0.00074 -0.00074 2.71152 R18 3.15172 0.00083 -0.00007 0.00407 0.00400 3.15572 R19 2.75240 0.00131 0.00000 0.00312 0.00312 2.75552 A1 2.09607 0.00025 -0.00002 -0.00058 -0.00061 2.09545 A2 2.09264 -0.00010 0.00001 0.00064 0.00066 2.09330 A3 2.09446 -0.00016 0.00001 -0.00007 -0.00005 2.09441 A4 2.09830 -0.00046 0.00005 0.00268 0.00273 2.10103 A5 2.09111 0.00028 -0.00002 -0.00016 -0.00018 2.09093 A6 2.09373 0.00018 -0.00003 -0.00249 -0.00253 2.09120 A7 2.08986 -0.00037 -0.00003 -0.00297 -0.00301 2.08685 A8 2.10540 0.00286 -0.00010 -0.00085 -0.00096 2.10444 A9 2.08779 -0.00250 0.00013 0.00367 0.00379 2.09158 A10 2.08617 0.00175 -0.00003 0.00072 0.00068 2.08684 A11 2.12007 -0.00561 0.00024 0.00607 0.00630 2.12637 A12 2.07664 0.00387 -0.00021 -0.00655 -0.00678 2.06986 A13 2.10192 -0.00107 0.00005 0.00143 0.00147 2.10339 A14 2.09386 0.00049 -0.00002 -0.00134 -0.00136 2.09249 A15 2.08741 0.00058 -0.00002 -0.00009 -0.00011 2.08730 A16 2.09396 -0.00011 -0.00002 -0.00125 -0.00127 2.09269 A17 2.09555 0.00002 0.00001 0.00011 0.00012 2.09567 A18 2.09366 0.00009 0.00001 0.00114 0.00115 2.09481 A19 1.96062 0.00101 0.00004 0.00449 0.00451 1.96513 A20 1.93586 0.00143 -0.00001 0.00819 0.00817 1.94403 A21 1.86188 -0.00067 -0.00002 -0.00529 -0.00533 1.85655 A22 1.96071 0.00146 -0.00007 -0.00330 -0.00337 1.95734 A23 1.93498 0.00193 0.00004 0.00472 0.00476 1.93974 A24 2.02111 -0.00783 0.00020 0.00303 0.00323 2.02434 A25 1.89928 -0.00002 -0.00001 0.00536 0.00535 1.90463 A26 1.81411 0.00374 0.00004 -0.00382 -0.00378 1.81033 A27 1.82364 0.00097 -0.00022 -0.00630 -0.00652 1.81712 A28 1.98039 -0.00115 0.00003 -0.01281 -0.01278 1.96762 A29 2.16660 -0.00864 0.00003 -0.00702 -0.00700 2.15960 D1 -0.00961 -0.00018 -0.00003 -0.00097 -0.00099 -0.01061 D2 3.12112 -0.00030 -0.00004 0.00157 0.00153 3.12266 D3 3.13827 0.00003 -0.00001 0.00067 0.00066 3.13893 D4 -0.01418 -0.00009 -0.00002 0.00320 0.00318 -0.01099 D5 0.00385 0.00013 -0.00005 -0.00505 -0.00510 -0.00125 D6 -3.13119 0.00015 -0.00006 -0.00561 -0.00568 -3.13687 D7 3.13915 -0.00008 -0.00007 -0.00668 -0.00675 3.13240 D8 0.00410 -0.00005 -0.00008 -0.00725 -0.00732 -0.00322 D9 0.00334 -0.00008 0.00012 0.00849 0.00859 0.01192 D10 3.12733 -0.00091 0.00007 -0.00099 -0.00092 3.12642 D11 -3.12739 0.00003 0.00013 0.00593 0.00605 -3.12134 D12 -0.00339 -0.00079 0.00008 -0.00354 -0.00346 -0.00685 D13 0.00861 0.00040 -0.00012 -0.00998 -0.01009 -0.00147 D14 -3.10582 -0.00026 -0.00021 -0.02041 -0.02065 -3.12646 D15 -3.11557 0.00117 -0.00007 -0.00055 -0.00060 -3.11617 D16 0.05319 0.00050 -0.00015 -0.01099 -0.01117 0.04203 D17 -0.22606 -0.00004 -0.00022 0.00849 0.00827 -0.21779 D18 1.85588 0.00076 -0.00022 0.01038 0.01017 1.86605 D19 2.89796 -0.00085 -0.00027 -0.00104 -0.00133 2.89663 D20 -1.30328 -0.00004 -0.00027 0.00084 0.00057 -1.30271 D21 -0.01442 -0.00045 0.00004 0.00402 0.00407 -0.01035 D22 3.12755 -0.00032 0.00005 0.00178 0.00185 3.12941 D23 3.10069 0.00005 0.00013 0.01439 0.01450 3.11518 D24 -0.04053 0.00018 0.00014 0.01216 0.01228 -0.02825 D25 -2.65211 0.00239 0.00137 0.04368 0.04506 -2.60706 D26 1.50177 -0.00002 0.00141 0.03568 0.03709 1.53886 D27 -0.57154 0.00273 0.00152 0.03824 0.03976 -0.53178 D28 0.51650 0.00176 0.00129 0.03319 0.03448 0.55098 D29 -1.61280 -0.00065 0.00132 0.02519 0.02651 -1.58629 D30 2.59707 0.00209 0.00144 0.02774 0.02918 2.62625 D31 0.00823 0.00018 0.00004 0.00349 0.00353 0.01176 D32 -3.13990 0.00015 0.00005 0.00405 0.00410 -3.13580 D33 -3.13374 0.00005 0.00003 0.00571 0.00574 -3.12800 D34 0.00131 0.00002 0.00004 0.00627 0.00631 0.00762 D35 0.10816 0.00039 -0.00238 -0.05527 -0.05765 0.05051 D36 2.26733 0.00019 -0.00232 -0.06044 -0.06277 2.20457 D37 -2.02539 0.00202 -0.00240 -0.05847 -0.06085 -2.08625 D38 -1.35285 -0.00016 0.00172 0.04300 0.04472 -1.30813 Item Value Threshold Converged? Maximum Force 0.008642 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.084343 0.001800 NO RMS Displacement 0.018841 0.001200 NO Predicted change in Energy=-8.929007D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.290620 -2.802003 0.287111 2 6 0 -1.940043 -2.821214 -0.062148 3 6 0 -1.262228 -1.623588 -0.345127 4 6 0 -1.951302 -0.398315 -0.260213 5 6 0 -3.306102 -0.389780 0.104123 6 6 0 -3.975944 -1.584833 0.369946 7 1 0 0.656989 -2.611789 -0.493382 8 1 0 -3.809598 -3.734901 0.502590 9 1 0 -1.406545 -3.768960 -0.108084 10 6 0 0.179012 -1.637232 -0.698336 11 6 0 -1.282828 0.908477 -0.569763 12 1 0 -3.841382 0.556068 0.182535 13 1 0 -5.028489 -1.569273 0.646697 14 16 0 1.021797 -0.315199 0.267098 15 1 0 -1.707766 1.746667 0.022090 16 1 0 -1.358904 1.150968 -1.650308 17 1 0 0.332360 -1.435023 -1.775007 18 8 0 0.123727 0.975947 -0.294228 19 8 0 0.782114 -0.597669 1.677412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395137 0.000000 3 C 2.429560 1.404927 0.000000 4 C 2.805540 2.431007 1.408306 0.000000 5 C 2.419203 2.793856 2.429305 1.402960 0.000000 6 C 1.399298 2.420793 2.806615 2.429836 1.395529 7 H 4.028520 2.640909 2.163774 3.428851 4.582622 8 H 1.089068 2.156151 3.415459 3.894604 3.406188 9 H 2.154280 1.088555 2.163247 3.417770 3.882293 10 C 3.790269 2.509371 1.483952 2.503018 3.787623 11 C 4.305012 3.821021 2.542094 1.500128 2.496644 12 H 3.404543 3.883425 3.417801 2.163164 1.089634 13 H 2.160813 3.407097 3.895046 3.415071 2.156898 14 S 4.978105 3.893714 2.702493 3.020643 4.331608 15 H 4.823491 4.574559 3.419353 2.177144 2.669422 16 H 4.807400 4.317199 3.067736 2.164157 3.040314 17 H 4.387134 3.165316 2.150075 2.929927 4.226354 18 O 5.125293 4.327984 2.946362 2.489076 3.713169 19 O 4.835203 3.921781 3.053279 3.356441 4.385427 6 7 8 9 10 6 C 0.000000 7 H 4.823282 0.000000 8 H 2.160570 4.712084 0.000000 9 H 3.405985 2.397013 2.479666 0.000000 10 C 4.290412 1.104641 4.663844 2.721516 0.000000 11 C 3.788472 4.020075 5.394022 4.701794 2.938391 12 H 2.153296 5.543242 4.303006 4.971796 4.663696 13 H 1.088431 5.891628 2.489258 4.304276 5.378828 14 S 5.157515 2.446577 5.923866 4.238640 1.841227 15 H 4.045310 4.985371 5.890346 5.525380 3.940776 16 H 4.291262 4.422742 5.874741 5.156201 3.323476 17 H 4.815055 1.769950 5.256682 3.354055 1.106176 18 O 4.879142 3.632614 6.188543 4.989040 2.644818 19 O 5.032204 2.963897 5.683859 4.246800 2.662443 11 12 13 14 15 11 C 0.000000 12 H 2.690045 0.000000 13 H 4.652848 2.478254 0.000000 14 S 2.740258 4.941333 6.190537 0.000000 15 H 1.110597 2.448589 4.734215 3.429554 0.000000 16 H 1.110031 3.142597 5.112905 3.390255 1.809276 17 H 3.090864 5.021607 5.883993 2.428893 4.185072 18 O 1.434876 4.015681 5.823128 1.669933 2.012072 19 O 3.403272 4.994245 5.980760 1.458158 3.799409 16 17 18 19 16 H 0.000000 17 H 3.092454 0.000000 18 O 2.016874 2.837078 0.000000 19 O 4.326131 3.580871 2.607127 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.830403 -0.912204 -0.156801 2 6 0 1.613619 -1.423243 0.295620 3 6 0 0.511617 -0.572388 0.483915 4 6 0 0.637429 0.801061 0.199071 5 6 0 1.862107 1.302008 -0.267313 6 6 0 2.956153 0.452702 -0.438323 7 1 0 -0.832059 -2.217063 0.898037 8 1 0 3.680700 -1.577906 -0.297881 9 1 0 1.515421 -2.488597 0.496443 10 6 0 -0.790072 -1.114288 0.946586 11 6 0 -0.500117 1.758182 0.399798 12 1 0 1.962007 2.361768 -0.500187 13 1 0 3.904090 0.850856 -0.795494 14 16 0 -2.120346 -0.393831 -0.102904 15 1 0 -0.467924 2.603555 -0.319739 16 1 0 -0.506586 2.160984 1.434147 17 1 0 -0.989463 -0.840725 1.999692 18 8 0 -1.816875 1.214662 0.227748 19 8 0 -1.816559 -0.752481 -1.483233 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9776905 0.7852832 0.6567299 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3846592477 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003468 0.001317 -0.001203 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772037448060E-01 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000218537 -0.000100143 0.000066381 2 6 0.000190844 -0.000148992 -0.000026240 3 6 -0.001107774 0.000066569 0.000527943 4 6 0.000249679 -0.000268019 -0.000410690 5 6 -0.000492775 0.000011503 -0.000008353 6 6 -0.000125838 0.000212135 -0.000149913 7 1 0.000018974 0.000560628 0.000068726 8 1 -0.000027733 0.000018214 -0.000031312 9 1 -0.000049061 -0.000010494 -0.000183598 10 6 0.001289720 0.001205171 0.000506876 11 6 0.000852711 0.000633933 0.000924876 12 1 -0.000010311 0.000005211 0.000049180 13 1 0.000066004 -0.000006711 0.000077991 14 16 -0.000530769 -0.001577637 -0.000911693 15 1 -0.000275983 -0.000181530 0.000135979 16 1 -0.000094987 -0.000288191 -0.000391799 17 1 0.000048250 0.000021700 0.000249498 18 8 -0.000276012 -0.000080839 -0.000916866 19 8 0.000056525 -0.000072509 0.000423013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001577637 RMS 0.000480126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004965222 RMS 0.001225902 Search for a local minimum. Step number 40 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 36 38 37 39 40 DE= -9.51D-05 DEPred=-8.93D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.3429D-01 4.5469D-01 Trust test= 1.07D+00 RLast= 1.52D-01 DXMaxT set to 4.96D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 ITU= 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.01051 0.01074 0.01915 0.02002 Eigenvalues --- 0.02095 0.02135 0.02160 0.02242 0.02294 Eigenvalues --- 0.02927 0.05226 0.05725 0.07541 0.10538 Eigenvalues --- 0.11060 0.13576 0.14492 0.15661 0.16000 Eigenvalues --- 0.16003 0.16027 0.16064 0.18599 0.21999 Eigenvalues --- 0.22614 0.22807 0.23912 0.24234 0.25283 Eigenvalues --- 0.25907 0.28866 0.32684 0.33650 0.33678 Eigenvalues --- 0.33686 0.33758 0.34329 0.38635 0.40211 Eigenvalues --- 0.41313 0.41832 0.42336 0.45286 0.46619 Eigenvalues --- 0.48558 0.50709 0.60927 0.72017 1.42676 Eigenvalues --- 5.82181 RFO step: Lambda=-5.01805735D-05 EMin= 1.82242043D-03 Quartic linear search produced a step of 0.15679. Iteration 1 RMS(Cart)= 0.01159062 RMS(Int)= 0.00010582 Iteration 2 RMS(Cart)= 0.00021993 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63643 0.00029 -0.00028 -0.00036 -0.00065 2.63578 R2 2.64429 0.00077 0.00012 0.00048 0.00060 2.64489 R3 2.05804 -0.00001 -0.00002 -0.00009 -0.00012 2.05792 R4 2.65493 -0.00028 0.00031 0.00008 0.00039 2.65532 R5 2.05707 -0.00001 0.00009 0.00000 0.00009 2.05716 R6 2.66131 -0.00196 -0.00015 -0.00060 -0.00075 2.66056 R7 2.80426 0.00111 0.00035 0.00146 0.00181 2.80607 R8 2.65121 0.00007 0.00011 0.00095 0.00106 2.65227 R9 2.83483 -0.00133 -0.00037 0.00194 0.00158 2.83641 R10 2.63717 0.00014 -0.00020 -0.00041 -0.00061 2.63656 R11 2.05911 0.00001 0.00005 -0.00001 0.00004 2.05915 R12 2.05684 -0.00004 -0.00006 -0.00015 -0.00021 2.05663 R13 2.08747 -0.00047 -0.00005 0.00008 0.00003 2.08750 R14 2.09037 -0.00023 0.00069 0.00025 0.00094 2.09131 R15 2.09872 0.00004 0.00030 0.00018 0.00048 2.09920 R16 2.09765 0.00032 -0.00046 0.00050 0.00004 2.09770 R17 2.71152 -0.00109 -0.00012 -0.00212 -0.00224 2.70929 R18 3.15572 0.00086 0.00063 -0.00098 -0.00035 3.15537 R19 2.75552 0.00041 0.00049 0.00087 0.00136 2.75688 A1 2.09545 0.00019 -0.00010 0.00014 0.00004 2.09550 A2 2.09330 -0.00007 0.00010 0.00014 0.00024 2.09354 A3 2.09441 -0.00012 -0.00001 -0.00027 -0.00028 2.09413 A4 2.10103 -0.00075 0.00043 -0.00032 0.00010 2.10113 A5 2.09093 0.00038 -0.00003 0.00022 0.00019 2.09112 A6 2.09120 0.00038 -0.00040 0.00012 -0.00027 2.09093 A7 2.08685 0.00051 -0.00047 0.00052 0.00005 2.08689 A8 2.10444 0.00235 -0.00015 -0.00107 -0.00122 2.10322 A9 2.09158 -0.00287 0.00059 0.00065 0.00124 2.09282 A10 2.08684 0.00102 0.00011 -0.00019 -0.00009 2.08675 A11 2.12637 -0.00454 0.00099 0.00161 0.00259 2.12896 A12 2.06986 0.00352 -0.00106 -0.00149 -0.00256 2.06730 A13 2.10339 -0.00100 0.00023 -0.00022 0.00001 2.10341 A14 2.09249 0.00052 -0.00021 0.00010 -0.00011 2.09238 A15 2.08730 0.00048 -0.00002 0.00011 0.00010 2.08739 A16 2.09269 0.00003 -0.00020 0.00011 -0.00009 2.09260 A17 2.09567 -0.00003 0.00002 -0.00022 -0.00020 2.09547 A18 2.09481 0.00000 0.00018 0.00011 0.00029 2.09510 A19 1.96513 0.00039 0.00071 -0.00063 0.00007 1.96521 A20 1.94403 0.00014 0.00128 -0.00162 -0.00034 1.94369 A21 1.85655 -0.00003 -0.00084 -0.00039 -0.00123 1.85532 A22 1.95734 0.00071 -0.00053 -0.00234 -0.00287 1.95447 A23 1.93974 0.00093 0.00075 -0.00190 -0.00116 1.93858 A24 2.02434 -0.00497 0.00051 -0.00014 0.00037 2.02471 A25 1.90463 -0.00007 0.00084 0.00410 0.00494 1.90957 A26 1.81033 0.00296 -0.00059 0.00118 0.00058 1.81091 A27 1.81712 0.00063 -0.00102 -0.00026 -0.00128 1.81584 A28 1.96762 0.00021 -0.00200 -0.00074 -0.00275 1.96487 A29 2.15960 -0.00406 -0.00110 0.00364 0.00254 2.16214 D1 -0.01061 -0.00010 -0.00016 0.00184 0.00168 -0.00893 D2 3.12266 -0.00023 0.00024 0.00438 0.00462 3.12728 D3 3.13893 0.00005 0.00010 0.00033 0.00043 3.13936 D4 -0.01099 -0.00009 0.00050 0.00287 0.00337 -0.00762 D5 -0.00125 0.00015 -0.00080 -0.00024 -0.00104 -0.00229 D6 -3.13687 0.00016 -0.00089 -0.00007 -0.00096 -3.13783 D7 3.13240 0.00001 -0.00106 0.00127 0.00021 3.13261 D8 -0.00322 0.00001 -0.00115 0.00144 0.00029 -0.00293 D9 0.01192 -0.00019 0.00135 -0.00147 -0.00013 0.01180 D10 3.12642 -0.00074 -0.00014 0.00288 0.00274 3.12916 D11 -3.12134 -0.00006 0.00095 -0.00402 -0.00307 -3.12441 D12 -0.00685 -0.00060 -0.00054 0.00034 -0.00020 -0.00705 D13 -0.00147 0.00044 -0.00158 -0.00046 -0.00204 -0.00351 D14 -3.12646 0.00012 -0.00324 0.00487 0.00163 -3.12483 D15 -3.11617 0.00089 -0.00009 -0.00476 -0.00485 -3.12102 D16 0.04203 0.00057 -0.00175 0.00057 -0.00118 0.04084 D17 -0.21779 0.00000 0.00130 -0.00992 -0.00862 -0.22641 D18 1.86605 0.00033 0.00159 -0.01197 -0.01038 1.85568 D19 2.89663 -0.00049 -0.00021 -0.00555 -0.00576 2.89087 D20 -1.30271 -0.00016 0.00009 -0.00761 -0.00752 -1.31023 D21 -0.01035 -0.00039 0.00064 0.00205 0.00269 -0.00766 D22 3.12941 -0.00023 0.00029 0.00088 0.00117 3.13058 D23 3.11518 -0.00016 0.00227 -0.00308 -0.00080 3.11438 D24 -0.02825 0.00000 0.00192 -0.00425 -0.00232 -0.03057 D25 -2.60706 0.00131 0.00706 0.01861 0.02568 -2.58138 D26 1.53886 0.00021 0.00581 0.01636 0.02217 1.56103 D27 -0.53178 0.00217 0.00623 0.01825 0.02448 -0.50730 D28 0.55098 0.00102 0.00541 0.02388 0.02928 0.58027 D29 -1.58629 -0.00009 0.00416 0.02162 0.02578 -1.56050 D30 2.62625 0.00187 0.00458 0.02352 0.02809 2.65435 D31 0.01176 0.00009 0.00055 -0.00171 -0.00115 0.01061 D32 -3.13580 0.00009 0.00064 -0.00188 -0.00124 -3.13704 D33 -3.12800 -0.00007 0.00090 -0.00054 0.00037 -3.12764 D34 0.00762 -0.00008 0.00099 -0.00071 0.00028 0.00790 D35 0.05051 0.00024 -0.00904 -0.02256 -0.03160 0.01891 D36 2.20457 0.00030 -0.00984 -0.02474 -0.03458 2.16999 D37 -2.08625 0.00160 -0.00954 -0.01987 -0.02941 -2.11566 D38 -1.30813 -0.00026 0.00701 0.01493 0.02194 -1.28619 Item Value Threshold Converged? Maximum Force 0.004965 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.048683 0.001800 NO RMS Displacement 0.011675 0.001200 NO Predicted change in Energy=-2.574759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.292265 -2.802464 0.284634 2 6 0 -1.940898 -2.821753 -0.060173 3 6 0 -1.261617 -1.623977 -0.340011 4 6 0 -1.950296 -0.398840 -0.256535 5 6 0 -3.307487 -0.390357 0.100997 6 6 0 -3.978229 -1.585081 0.364335 7 1 0 0.658685 -2.613233 -0.480252 8 1 0 -3.812288 -3.735178 0.498070 9 1 0 -1.408010 -3.769805 -0.107909 10 6 0 0.180885 -1.640021 -0.691989 11 6 0 -1.283781 0.910339 -0.564260 12 1 0 -3.842952 0.555589 0.177231 13 1 0 -5.031780 -1.569791 0.636801 14 16 0 1.028103 -0.313735 0.253944 15 1 0 -1.695814 1.740722 0.047852 16 1 0 -1.378911 1.163285 -1.640916 17 1 0 0.334860 -1.446510 -1.770680 18 8 0 0.126941 0.971223 -0.316009 19 8 0 0.789103 -0.582066 1.667874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394796 0.000000 3 C 2.429515 1.405133 0.000000 4 C 2.805557 2.430875 1.407909 0.000000 5 C 2.419135 2.793783 2.429381 1.403520 0.000000 6 C 1.399614 2.420802 2.806706 2.430053 1.395208 7 H 4.028754 2.641548 2.164683 3.429339 4.583617 8 H 1.089006 2.155941 3.415476 3.894560 3.405924 9 H 2.154125 1.088600 2.163302 3.417538 3.882309 10 C 3.790493 2.509511 1.484910 2.504413 3.789357 11 C 4.305756 3.822881 2.544315 1.500962 2.495949 12 H 3.404601 3.883376 3.417797 2.163616 1.089655 13 H 2.160884 3.406866 3.895027 3.415365 2.156696 14 S 4.986009 3.899204 2.704133 3.023027 4.338963 15 H 4.821334 4.570330 3.414699 2.176038 2.672417 16 H 4.805812 4.323784 3.078140 2.164076 3.027783 17 H 4.383943 3.161677 2.151057 2.934653 4.229104 18 O 5.127617 4.327596 2.943423 2.489081 3.717942 19 O 4.847791 3.931317 3.053299 3.352794 4.390205 6 7 8 9 10 6 C 0.000000 7 H 4.824043 0.000000 8 H 2.160634 4.712268 0.000000 9 H 3.406180 2.397399 2.479711 0.000000 10 C 4.291512 1.104657 4.663835 2.720609 0.000000 11 C 3.788068 4.024400 5.394694 4.703981 2.943790 12 H 2.153085 5.544226 4.302855 4.971849 4.665567 13 H 1.088321 5.892196 2.489038 4.304227 5.379823 14 S 5.166417 2.441968 5.932559 4.243819 1.836192 15 H 4.046053 4.977900 5.887924 5.520235 3.936850 16 H 4.281472 4.445338 5.872949 5.165882 3.345438 17 H 4.814585 1.769551 5.252053 3.346655 1.106675 18 O 4.883644 3.627404 6.191161 4.987657 2.638725 19 O 5.043085 2.959239 5.699417 4.259388 2.656718 11 12 13 14 15 11 C 0.000000 12 H 2.687938 0.000000 13 H 4.651999 2.478257 0.000000 14 S 2.740916 4.948614 6.200519 0.000000 15 H 1.110850 2.455907 4.736563 3.418039 0.000000 16 H 1.110054 3.121930 5.099133 3.400853 1.812677 17 H 3.103255 5.025621 5.883196 2.421337 4.193942 18 O 1.433692 4.021951 5.828980 1.669747 2.011705 19 O 3.392129 4.997219 5.993446 1.458876 3.767575 16 17 18 19 16 H 0.000000 17 H 3.124881 0.000000 18 O 2.014909 2.829264 0.000000 19 O 4.323728 3.574529 2.605178 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.834146 -0.912332 -0.155136 2 6 0 1.615760 -1.425028 0.289986 3 6 0 0.512051 -0.575280 0.474798 4 6 0 0.638205 0.798554 0.193954 5 6 0 1.866068 1.302036 -0.262911 6 6 0 2.961065 0.453922 -0.431111 7 1 0 -0.833205 -2.223033 0.876104 8 1 0 3.685544 -1.577003 -0.293948 9 1 0 1.517835 -2.490490 0.490618 10 6 0 -0.790679 -1.120687 0.933473 11 6 0 -0.498821 1.758137 0.392093 12 1 0 1.966639 2.362644 -0.491697 13 1 0 3.910767 0.853348 -0.781779 14 16 0 -2.124471 -0.393544 -0.097965 15 1 0 -0.474299 2.589631 -0.344117 16 1 0 -0.494001 2.175776 1.420574 17 1 0 -0.988838 -0.856719 1.989780 18 8 0 -1.815902 1.211211 0.244968 19 8 0 -1.824809 -0.737883 -1.483589 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9843248 0.7837058 0.6552197 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3738608232 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001687 -0.000295 0.000300 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772370469701E-01 A.U. after 16 cycles NFock= 15 Conv=0.42D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005433 -0.000005317 0.000045593 2 6 0.000339785 -0.000144116 -0.000202895 3 6 -0.000593574 0.000123865 0.000412192 4 6 -0.000019091 -0.000056913 -0.000781566 5 6 -0.000135746 0.000064615 0.000122686 6 6 -0.000025254 0.000038662 -0.000087327 7 1 -0.000122860 0.000330062 0.000107892 8 1 -0.000036685 -0.000006288 -0.000016222 9 1 -0.000030767 0.000012892 -0.000057096 10 6 0.000750133 0.000431314 -0.000502674 11 6 0.000486110 -0.000063699 0.001432075 12 1 0.000007765 -0.000010482 0.000000166 13 1 0.000009231 -0.000006403 0.000076490 14 16 -0.000688065 -0.000927858 0.000565833 15 1 -0.000384803 -0.000107766 -0.000154964 16 1 -0.000155068 -0.000092167 -0.000285575 17 1 -0.000260948 -0.000229046 0.000091958 18 8 0.000443385 0.000498000 -0.001116732 19 8 0.000411018 0.000150645 0.000350167 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432075 RMS 0.000395294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001661652 RMS 0.000463325 Search for a local minimum. Step number 41 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 36 38 37 39 40 41 DE= -3.33D-05 DEPred=-2.57D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 8.3429D-01 2.6940D-01 Trust test= 1.29D+00 RLast= 8.98D-02 DXMaxT set to 4.96D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 ITU= 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.01050 0.01076 0.01911 0.02000 Eigenvalues --- 0.02095 0.02135 0.02161 0.02245 0.02292 Eigenvalues --- 0.02917 0.05215 0.05810 0.07467 0.10561 Eigenvalues --- 0.11194 0.13506 0.13896 0.15622 0.16000 Eigenvalues --- 0.16003 0.16027 0.16074 0.19288 0.21997 Eigenvalues --- 0.22622 0.22979 0.23985 0.25075 0.25263 Eigenvalues --- 0.27887 0.29127 0.32973 0.33653 0.33671 Eigenvalues --- 0.33686 0.33768 0.34543 0.38715 0.40195 Eigenvalues --- 0.41813 0.42062 0.42589 0.45283 0.48547 Eigenvalues --- 0.50067 0.51469 0.65540 0.74209 1.55435 Eigenvalues --- 4.82521 RFO step: Lambda=-6.87941242D-05 EMin= 8.15146057D-04 Quartic linear search produced a step of 0.47214. Iteration 1 RMS(Cart)= 0.02966328 RMS(Int)= 0.00077518 Iteration 2 RMS(Cart)= 0.00195613 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00000281 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63578 0.00020 -0.00030 -0.00096 -0.00126 2.63452 R2 2.64489 0.00029 0.00028 0.00118 0.00146 2.64635 R3 2.05792 0.00002 -0.00005 -0.00005 -0.00010 2.05782 R4 2.65532 -0.00018 0.00018 0.00183 0.00202 2.65733 R5 2.05716 -0.00002 0.00004 0.00034 0.00038 2.05754 R6 2.66056 -0.00070 -0.00035 -0.00079 -0.00114 2.65942 R7 2.80607 0.00042 0.00085 0.00244 0.00329 2.80937 R8 2.65227 0.00001 0.00050 0.00207 0.00257 2.65484 R9 2.83641 -0.00059 0.00074 0.00159 0.00233 2.83874 R10 2.63656 0.00010 -0.00029 -0.00097 -0.00125 2.63531 R11 2.05915 -0.00001 0.00002 0.00022 0.00024 2.05939 R12 2.05663 0.00001 -0.00010 -0.00018 -0.00028 2.05635 R13 2.08750 -0.00032 0.00001 -0.00028 -0.00026 2.08724 R14 2.09131 -0.00017 0.00045 0.00200 0.00245 2.09376 R15 2.09920 -0.00002 0.00023 0.00121 0.00144 2.10064 R16 2.09770 0.00027 0.00002 -0.00036 -0.00034 2.09736 R17 2.70929 0.00012 -0.00106 -0.00056 -0.00162 2.70767 R18 3.15537 0.00076 -0.00017 0.00292 0.00275 3.15812 R19 2.75688 0.00024 0.00064 0.00203 0.00267 2.75955 A1 2.09550 0.00007 0.00002 -0.00040 -0.00038 2.09512 A2 2.09354 -0.00001 0.00011 0.00075 0.00087 2.09441 A3 2.09413 -0.00006 -0.00013 -0.00035 -0.00048 2.09365 A4 2.10113 -0.00035 0.00005 0.00111 0.00116 2.10229 A5 2.09112 0.00017 0.00009 0.00002 0.00011 2.09122 A6 2.09093 0.00018 -0.00013 -0.00112 -0.00125 2.08967 A7 2.08689 0.00030 0.00002 -0.00070 -0.00068 2.08622 A8 2.10322 0.00060 -0.00058 -0.00385 -0.00443 2.09879 A9 2.09282 -0.00089 0.00059 0.00457 0.00515 2.09797 A10 2.08675 0.00033 -0.00004 -0.00054 -0.00058 2.08617 A11 2.12896 -0.00166 0.00122 0.00779 0.00901 2.13797 A12 2.06730 0.00133 -0.00121 -0.00719 -0.00839 2.05891 A13 2.10341 -0.00038 0.00001 0.00098 0.00098 2.10439 A14 2.09238 0.00019 -0.00005 -0.00081 -0.00086 2.09152 A15 2.08739 0.00019 0.00005 -0.00018 -0.00013 2.08726 A16 2.09260 0.00003 -0.00004 -0.00045 -0.00049 2.09211 A17 2.09547 -0.00003 -0.00009 -0.00026 -0.00036 2.09511 A18 2.09510 0.00000 0.00014 0.00071 0.00085 2.09595 A19 1.96521 0.00001 0.00004 -0.00071 -0.00068 1.96453 A20 1.94369 -0.00041 -0.00016 -0.00008 -0.00024 1.94345 A21 1.85532 0.00011 -0.00058 -0.00290 -0.00348 1.85184 A22 1.95447 0.00053 -0.00135 -0.00473 -0.00608 1.94839 A23 1.93858 -0.00038 -0.00055 -0.00128 -0.00182 1.93675 A24 2.02471 -0.00131 0.00017 0.00509 0.00527 2.02998 A25 1.90957 -0.00005 0.00233 0.00676 0.00909 1.91866 A26 1.81091 0.00071 0.00028 0.00174 0.00203 1.81294 A27 1.81584 0.00060 -0.00060 -0.00712 -0.00772 1.80811 A28 1.96487 0.00039 -0.00130 -0.00419 -0.00549 1.95938 A29 2.16214 -0.00157 0.00120 -0.00439 -0.00319 2.15895 D1 -0.00893 0.00003 0.00079 0.00131 0.00210 -0.00682 D2 3.12728 0.00007 0.00218 0.00428 0.00646 3.13374 D3 3.13936 0.00000 0.00020 0.00075 0.00095 3.14031 D4 -0.00762 0.00004 0.00159 0.00372 0.00531 -0.00231 D5 -0.00229 -0.00001 -0.00049 -0.00151 -0.00200 -0.00430 D6 -3.13783 0.00002 -0.00045 -0.00123 -0.00169 -3.13952 D7 3.13261 0.00003 0.00010 -0.00095 -0.00085 3.13176 D8 -0.00293 0.00005 0.00014 -0.00067 -0.00053 -0.00346 D9 0.01180 -0.00002 -0.00006 0.00021 0.00015 0.01195 D10 3.12916 0.00011 0.00129 0.00104 0.00233 3.13148 D11 -3.12441 -0.00006 -0.00145 -0.00276 -0.00421 -3.12862 D12 -0.00705 0.00006 -0.00010 -0.00193 -0.00203 -0.00908 D13 -0.00351 -0.00001 -0.00096 -0.00152 -0.00248 -0.00599 D14 -3.12483 -0.00010 0.00077 -0.00499 -0.00423 -3.12906 D15 -3.12102 -0.00015 -0.00229 -0.00222 -0.00452 -3.12554 D16 0.04084 -0.00024 -0.00056 -0.00570 -0.00627 0.03458 D17 -0.22641 -0.00019 -0.00407 -0.01522 -0.01929 -0.24570 D18 1.85568 -0.00033 -0.00490 -0.01947 -0.02437 1.83131 D19 2.89087 -0.00005 -0.00272 -0.01446 -0.01718 2.87368 D20 -1.31023 -0.00019 -0.00355 -0.01871 -0.02226 -1.33249 D21 -0.00766 0.00003 0.00127 0.00132 0.00259 -0.00506 D22 3.13058 -0.00002 0.00055 -0.00012 0.00043 3.13101 D23 3.11438 0.00008 -0.00038 0.00485 0.00446 3.11884 D24 -0.03057 0.00003 -0.00110 0.00340 0.00230 -0.02828 D25 -2.58138 -0.00024 0.01212 0.05432 0.06644 -2.51494 D26 1.56103 -0.00027 0.01047 0.04989 0.06036 1.62139 D27 -0.50730 0.00017 0.01156 0.05667 0.06823 -0.43907 D28 0.58027 -0.00031 0.01383 0.05081 0.06464 0.64490 D29 -1.56050 -0.00034 0.01217 0.04638 0.05855 -1.50195 D30 2.65435 0.00009 0.01326 0.05316 0.06642 2.72077 D31 0.01061 -0.00002 -0.00054 0.00019 -0.00035 0.01026 D32 -3.13704 -0.00005 -0.00058 -0.00009 -0.00067 -3.13771 D33 -3.12764 0.00002 0.00017 0.00164 0.00181 -3.12583 D34 0.00790 -0.00001 0.00013 0.00136 0.00149 0.00939 D35 0.01891 -0.00117 -0.01492 -0.08526 -0.10019 -0.08128 D36 2.16999 -0.00078 -0.01633 -0.08685 -0.10317 2.06682 D37 -2.11566 -0.00033 -0.01389 -0.08148 -0.09536 -2.21103 D38 -1.28619 -0.00123 0.01036 0.05711 0.06747 -1.21872 Item Value Threshold Converged? Maximum Force 0.001662 0.000450 NO RMS Force 0.000463 0.000300 NO Maximum Displacement 0.125062 0.001800 NO RMS Displacement 0.030262 0.001200 NO Predicted change in Energy=-3.360449D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.296283 -2.804274 0.277892 2 6 0 -1.943839 -2.824963 -0.059842 3 6 0 -1.259698 -1.627724 -0.335470 4 6 0 -1.946302 -0.401961 -0.254313 5 6 0 -3.307323 -0.392425 0.093859 6 6 0 -3.981622 -1.585344 0.352746 7 1 0 0.659412 -2.624479 -0.451610 8 1 0 -3.819152 -3.735923 0.488738 9 1 0 -1.412743 -3.774136 -0.109817 10 6 0 0.185620 -1.653851 -0.682617 11 6 0 -1.285520 0.914322 -0.549871 12 1 0 -3.841407 0.554624 0.167846 13 1 0 -5.036784 -1.569053 0.618250 14 16 0 1.040768 -0.301657 0.232966 15 1 0 -1.664485 1.721351 0.114032 16 1 0 -1.428140 1.200534 -1.612679 17 1 0 0.343336 -1.485066 -1.766238 18 8 0 0.135738 0.964810 -0.375229 19 8 0 0.792673 -0.526436 1.654362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394129 0.000000 3 C 2.430671 1.406201 0.000000 4 C 2.806563 2.430794 1.407305 0.000000 5 C 2.418886 2.792840 2.429621 1.404881 0.000000 6 C 1.400387 2.420629 2.807901 2.431346 1.394546 7 H 4.026415 2.640188 2.165638 3.430489 4.584167 8 H 1.088952 2.155825 3.416815 3.895509 3.405419 9 H 2.153757 1.088802 2.163660 3.417181 3.881609 10 C 3.790738 2.508774 1.486653 2.509136 3.794042 11 C 4.307705 3.828285 2.551203 1.502195 2.491920 12 H 3.404624 3.882552 3.417776 2.164416 1.089780 13 H 2.161240 3.406380 3.896076 3.416804 2.156497 14 S 5.007506 3.919271 2.715458 3.028215 4.351262 15 H 4.813616 4.558206 3.403265 2.173374 2.677195 16 H 4.806527 4.345327 3.107841 2.163709 2.996850 17 H 4.377853 3.152504 2.153408 2.949826 4.240417 18 O 5.139195 4.334338 2.944496 2.493507 3.730522 19 O 4.878809 3.963612 3.063412 3.340736 4.388974 6 7 8 9 10 6 C 0.000000 7 H 4.823483 0.000000 8 H 2.160991 4.709256 0.000000 9 H 3.406452 2.394235 2.480026 0.000000 10 C 4.294482 1.104518 4.663184 2.716334 0.000000 11 C 3.785765 4.039248 5.396553 4.710783 2.962666 12 H 2.152512 5.545069 4.302587 4.971284 4.670931 13 H 1.088175 5.891109 2.488920 4.304201 5.382652 14 S 5.185229 2.451443 5.956376 4.265598 1.843366 15 H 4.044792 4.960513 5.879187 5.505803 3.930589 16 H 4.259610 4.509620 5.873797 5.196746 3.408335 17 H 4.817199 1.768166 5.241905 3.326768 1.107970 18 O 4.897539 3.628093 6.203586 4.992579 2.637112 19 O 5.060571 2.975678 5.738328 4.303922 2.664779 11 12 13 14 15 11 C 0.000000 12 H 2.679004 0.000000 13 H 4.647972 2.478264 0.000000 14 S 2.739170 4.957126 6.220239 0.000000 15 H 1.111610 2.470454 4.738502 3.380104 0.000000 16 H 1.109873 3.067788 5.066553 3.429065 1.818967 17 H 3.144803 5.041140 5.885450 2.425631 4.224674 18 O 1.432837 4.034956 5.844865 1.671203 2.013091 19 O 3.354596 4.985290 6.011917 1.460289 3.669167 16 17 18 19 16 H 0.000000 17 H 3.220894 0.000000 18 O 2.008124 2.824871 0.000000 19 O 4.311379 3.580696 2.602810 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.847038 -0.903598 -0.157038 2 6 0 1.629077 -1.426743 0.274799 3 6 0 0.517412 -0.585575 0.459292 4 6 0 0.636833 0.790727 0.190890 5 6 0 1.867024 1.305887 -0.250620 6 6 0 2.968228 0.466850 -0.418325 7 1 0 -0.818673 -2.250767 0.822611 8 1 0 3.703498 -1.561543 -0.296332 9 1 0 1.536910 -2.493961 0.469843 10 6 0 -0.782769 -1.150108 0.907587 11 6 0 -0.502233 1.751658 0.379913 12 1 0 1.962380 2.369208 -0.469427 13 1 0 3.918373 0.874871 -0.757247 14 16 0 -2.134329 -0.396510 -0.094099 15 1 0 -0.500590 2.547035 -0.396650 16 1 0 -0.472060 2.209506 1.390499 17 1 0 -0.977526 -0.917644 1.973246 18 8 0 -1.820924 1.196863 0.300691 19 8 0 -1.839917 -0.687753 -1.494436 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9939515 0.7787335 0.6519877 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1697364991 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006778 -0.000865 -0.000743 Ang= -0.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772547183792E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000241245 0.000297860 -0.000009456 2 6 0.000621107 0.000081162 -0.000581551 3 6 0.000647873 0.000322969 0.000380055 4 6 -0.000172386 0.000000792 -0.000818405 5 6 0.000352924 0.000069220 0.000174643 6 6 0.000265129 -0.000288982 -0.000049091 7 1 -0.000092166 0.000796499 0.000490184 8 1 -0.000019093 -0.000009167 -0.000026987 9 1 -0.000046994 0.000101833 0.000127788 10 6 0.000957798 0.002217875 0.000248443 11 6 0.000604733 -0.000745380 0.002066959 12 1 0.000024164 -0.000069642 -0.000086374 13 1 -0.000036929 0.000007388 0.000082105 14 16 -0.003329316 -0.003162550 -0.000039526 15 1 -0.000626744 -0.000073937 -0.000703270 16 1 -0.000412873 0.000330906 -0.000255662 17 1 -0.000522584 -0.000059616 0.000885390 18 8 0.001225080 -0.000001267 -0.001124293 19 8 0.000801523 0.000184036 -0.000760951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329316 RMS 0.000858336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012251041 RMS 0.002589340 Search for a local minimum. Step number 42 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 37 39 40 41 42 DE= -1.77D-05 DEPred=-3.36D-05 R= 5.26D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.3429D-01 7.4447D-01 Trust test= 5.26D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00079 0.01031 0.01106 0.01940 0.01993 Eigenvalues --- 0.02093 0.02134 0.02160 0.02200 0.02295 Eigenvalues --- 0.02923 0.05168 0.05594 0.07400 0.10618 Eigenvalues --- 0.11017 0.13051 0.13876 0.15503 0.16000 Eigenvalues --- 0.16004 0.16035 0.16072 0.19108 0.21985 Eigenvalues --- 0.22354 0.22744 0.24053 0.25030 0.25686 Eigenvalues --- 0.27060 0.28875 0.32894 0.33652 0.33664 Eigenvalues --- 0.33685 0.33763 0.34686 0.38651 0.39942 Eigenvalues --- 0.41761 0.41971 0.42510 0.45071 0.47673 Eigenvalues --- 0.48578 0.50809 0.60095 0.76478 1.50098 Eigenvalues --- 5.97916 RFO step: Lambda=-1.33651263D-04 EMin= 7.89118484D-04 Quartic linear search produced a step of -0.32549. Iteration 1 RMS(Cart)= 0.02497701 RMS(Int)= 0.00049269 Iteration 2 RMS(Cart)= 0.00101975 RMS(Int)= 0.00000476 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63452 0.00072 0.00041 -0.00181 -0.00140 2.63312 R2 2.64635 0.00070 -0.00048 0.00236 0.00188 2.64823 R3 2.05782 0.00001 0.00003 -0.00017 -0.00014 2.05768 R4 2.65733 -0.00087 -0.00066 0.00223 0.00158 2.65891 R5 2.05754 -0.00012 -0.00012 0.00033 0.00021 2.05775 R6 2.65942 -0.00342 0.00037 -0.00230 -0.00193 2.65749 R7 2.80937 -0.00010 -0.00107 0.00698 0.00591 2.81528 R8 2.65484 -0.00102 -0.00084 0.00340 0.00256 2.65741 R9 2.83874 -0.00364 -0.00076 0.00317 0.00241 2.84114 R10 2.63531 0.00037 0.00041 -0.00192 -0.00151 2.63380 R11 2.05939 -0.00008 -0.00008 0.00012 0.00004 2.05943 R12 2.05635 0.00006 0.00009 -0.00051 -0.00042 2.05593 R13 2.08724 -0.00064 0.00009 -0.00016 -0.00007 2.08717 R14 2.09376 -0.00095 -0.00080 0.00283 0.00203 2.09579 R15 2.10064 -0.00026 -0.00047 0.00175 0.00128 2.10192 R16 2.09736 0.00038 0.00011 -0.00022 -0.00011 2.09724 R17 2.70767 -0.00163 0.00053 -0.00372 -0.00320 2.70447 R18 3.15812 0.00060 -0.00090 0.00594 0.00504 3.16316 R19 2.75955 -0.00091 -0.00087 0.00447 0.00360 2.76315 A1 2.09512 0.00025 0.00012 0.00012 0.00025 2.09536 A2 2.09441 -0.00012 -0.00028 0.00121 0.00092 2.09533 A3 2.09365 -0.00013 0.00016 -0.00132 -0.00116 2.09249 A4 2.10229 -0.00122 -0.00038 0.00014 -0.00024 2.10204 A5 2.09122 0.00058 -0.00003 0.00077 0.00073 2.09196 A6 2.08967 0.00063 0.00041 -0.00090 -0.00050 2.08917 A7 2.08622 0.00055 0.00022 0.00008 0.00030 2.08652 A8 2.09879 0.00390 0.00144 -0.00504 -0.00361 2.09518 A9 2.09797 -0.00446 -0.00168 0.00511 0.00342 2.10139 A10 2.08617 0.00215 0.00019 -0.00015 0.00004 2.08621 A11 2.13797 -0.00905 -0.00293 0.00807 0.00514 2.14310 A12 2.05891 0.00692 0.00273 -0.00794 -0.00520 2.05370 A13 2.10439 -0.00175 -0.00032 0.00006 -0.00026 2.10413 A14 2.09152 0.00087 0.00028 -0.00081 -0.00053 2.09099 A15 2.08726 0.00088 0.00004 0.00072 0.00077 2.08803 A16 2.09211 0.00002 0.00016 -0.00020 -0.00004 2.09207 A17 2.09511 -0.00001 0.00012 -0.00103 -0.00092 2.09419 A18 2.09595 -0.00001 -0.00028 0.00123 0.00096 2.09691 A19 1.96453 0.00030 0.00022 -0.00320 -0.00299 1.96154 A20 1.94345 -0.00058 0.00008 -0.00167 -0.00160 1.94185 A21 1.85184 0.00045 0.00113 -0.00532 -0.00421 1.84764 A22 1.94839 0.00225 0.00198 -0.00972 -0.00774 1.94064 A23 1.93675 0.00291 0.00059 -0.00454 -0.00396 1.93280 A24 2.02998 -0.01225 -0.00172 0.00116 -0.00057 2.02941 A25 1.91866 -0.00115 -0.00296 0.01684 0.01388 1.93254 A26 1.81294 0.00613 -0.00066 0.00369 0.00302 1.81596 A27 1.80811 0.00234 0.00251 -0.00531 -0.00281 1.80530 A28 1.95938 0.00108 0.00179 -0.01091 -0.00912 1.95026 A29 2.15895 -0.01065 0.00104 -0.00441 -0.00337 2.15558 D1 -0.00682 -0.00021 -0.00068 0.00506 0.00437 -0.00245 D2 3.13374 -0.00055 -0.00210 0.01297 0.01087 -3.13858 D3 3.14031 0.00008 -0.00031 0.00247 0.00216 -3.14072 D4 -0.00231 -0.00025 -0.00173 0.01038 0.00865 0.00634 D5 -0.00430 0.00024 0.00065 -0.00166 -0.00100 -0.00530 D6 -3.13952 0.00024 0.00055 -0.00101 -0.00045 -3.13997 D7 3.13176 -0.00006 0.00028 0.00094 0.00121 3.13297 D8 -0.00346 -0.00005 0.00017 0.00159 0.00176 -0.00170 D9 0.01195 -0.00023 -0.00005 -0.00391 -0.00396 0.00799 D10 3.13148 -0.00103 -0.00076 0.00395 0.00318 3.13467 D11 -3.12862 0.00010 0.00137 -0.01182 -0.01044 -3.13906 D12 -0.00908 -0.00069 0.00066 -0.00396 -0.00330 -0.01238 D13 -0.00599 0.00064 0.00081 -0.00060 0.00021 -0.00578 D14 -3.12906 -0.00014 0.00138 0.00082 0.00221 -3.12686 D15 -3.12554 0.00133 0.00147 -0.00832 -0.00687 -3.13241 D16 0.03458 0.00054 0.00204 -0.00691 -0.00487 0.02970 D17 -0.24570 -0.00012 0.00628 -0.03123 -0.02495 -0.27066 D18 1.83131 0.00025 0.00793 -0.04135 -0.03341 1.79790 D19 2.87368 -0.00086 0.00559 -0.02338 -0.01779 2.85589 D20 -1.33249 -0.00049 0.00725 -0.03350 -0.02625 -1.35874 D21 -0.00506 -0.00063 -0.00084 0.00399 0.00314 -0.00192 D22 3.13101 -0.00034 -0.00014 -0.00001 -0.00015 3.13085 D23 3.11884 -0.00005 -0.00145 0.00280 0.00136 3.12020 D24 -0.02828 0.00025 -0.00075 -0.00120 -0.00194 -0.03022 D25 -2.51494 0.00240 -0.02163 0.07865 0.05702 -2.45792 D26 1.62139 0.00018 -0.01965 0.06713 0.04749 1.66888 D27 -0.43907 0.00342 -0.02221 0.07679 0.05458 -0.38449 D28 0.64490 0.00167 -0.02104 0.07997 0.05893 0.70383 D29 -1.50195 -0.00055 -0.01906 0.06845 0.04940 -1.45256 D30 2.72077 0.00269 -0.02162 0.07811 0.05649 2.77726 D31 0.01026 0.00018 0.00011 -0.00288 -0.00276 0.00749 D32 -3.13771 0.00018 0.00022 -0.00354 -0.00332 -3.14103 D33 -3.12583 -0.00011 -0.00059 0.00112 0.00053 -3.12530 D34 0.00939 -0.00012 -0.00048 0.00046 -0.00003 0.00937 D35 -0.08128 0.00067 0.03261 -0.10159 -0.06897 -0.15025 D36 2.06682 0.00058 0.03358 -0.11049 -0.07692 1.98990 D37 -2.21103 0.00256 0.03104 -0.09263 -0.06159 -2.27262 D38 -1.21872 -0.00136 -0.02196 0.06271 0.04075 -1.17797 Item Value Threshold Converged? Maximum Force 0.012251 0.000450 NO RMS Force 0.002589 0.000300 NO Maximum Displacement 0.101290 0.001800 NO RMS Displacement 0.025261 0.001200 NO Predicted change in Energy=-5.928281D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.298356 -2.804804 0.271623 2 6 0 -1.944919 -2.825674 -0.058987 3 6 0 -1.257959 -1.627255 -0.326629 4 6 0 -1.944297 -0.402277 -0.249159 5 6 0 -3.309504 -0.392790 0.087928 6 6 0 -3.984813 -1.585122 0.342536 7 1 0 0.662368 -2.625593 -0.418320 8 1 0 -3.823634 -3.735935 0.478345 9 1 0 -1.415317 -3.775417 -0.115937 10 6 0 0.191216 -1.659033 -0.670621 11 6 0 -1.287336 0.918834 -0.538104 12 1 0 -3.843321 0.554652 0.159073 13 1 0 -5.041202 -1.569980 0.602253 14 16 0 1.047702 -0.301191 0.206167 15 1 0 -1.636583 1.704424 0.167632 16 1 0 -1.468377 1.226307 -1.588995 17 1 0 0.349211 -1.519873 -1.759499 18 8 0 0.138569 0.956273 -0.421612 19 8 0 0.800801 -0.487199 1.635311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393389 0.000000 3 C 2.430586 1.407037 0.000000 4 C 2.806569 2.430847 1.406284 0.000000 5 C 2.419025 2.793314 2.429938 1.406238 0.000000 6 C 1.401384 2.421024 2.808076 2.431652 1.393745 7 H 4.024361 2.639526 2.166273 3.430227 4.584481 8 H 1.088878 2.155661 3.417192 3.895439 3.404905 9 H 2.153632 1.088914 2.164197 3.416964 3.882225 10 C 3.791798 2.509625 1.489782 2.513461 3.799186 11 C 4.308752 3.831880 2.555025 1.503469 2.490268 12 H 3.405231 3.883051 3.417708 2.165331 1.089802 13 H 2.161392 3.406020 3.896027 3.417492 2.156174 14 S 5.016033 3.924168 2.712635 3.028134 4.359772 15 H 4.806812 4.546230 3.389357 2.169468 2.683900 16 H 4.802143 4.357357 3.127405 2.161930 2.970402 17 H 4.368210 3.140046 2.155839 2.964849 4.250823 18 O 5.141861 4.333075 2.938355 2.492735 3.737486 19 O 4.902452 3.984732 3.063892 3.330767 4.392939 6 7 8 9 10 6 C 0.000000 7 H 4.822631 0.000000 8 H 2.161115 4.707556 0.000000 9 H 3.407330 2.393805 2.480871 0.000000 10 C 4.297810 1.104480 4.663975 2.714351 0.000000 11 C 3.784402 4.047055 5.397485 4.714933 2.974740 12 H 2.152280 5.545140 4.302494 4.971954 4.676141 13 H 1.087952 5.889533 2.487807 4.304276 5.385753 14 S 5.195505 2.437480 5.966695 4.270884 1.829224 15 H 4.045477 4.937364 5.871732 5.491632 3.918720 16 H 4.238796 4.554963 5.868984 5.214399 3.452948 17 H 4.817320 1.766195 5.227955 3.301868 1.109047 18 O 4.903558 3.619964 6.206915 4.989678 2.627662 19 O 5.077283 2.968046 5.768731 4.334792 2.657464 11 12 13 14 15 11 C 0.000000 12 H 2.674274 0.000000 13 H 4.646086 2.478989 0.000000 14 S 2.737664 4.965560 6.232291 0.000000 15 H 1.112290 2.488321 4.743632 3.351024 0.000000 16 H 1.109814 3.024437 5.038439 3.447682 1.828285 17 H 3.180784 5.055878 5.885315 2.415972 4.248918 18 O 1.431145 4.044001 5.853228 1.673872 2.014473 19 O 3.325805 4.983232 6.030640 1.462194 3.591397 16 17 18 19 16 H 0.000000 17 H 3.297606 0.000000 18 O 2.004489 2.822342 0.000000 19 O 4.299003 3.577022 2.598672 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.853081 -0.902128 -0.154607 2 6 0 1.633090 -1.429885 0.263276 3 6 0 0.517046 -0.591575 0.440580 4 6 0 0.636547 0.785875 0.183702 5 6 0 1.871863 1.307302 -0.240107 6 6 0 2.974960 0.471416 -0.404403 7 1 0 -0.819890 -2.264646 0.766431 8 1 0 3.712512 -1.556758 -0.290602 9 1 0 1.542698 -2.497210 0.459185 10 6 0 -0.785492 -1.166470 0.879144 11 6 0 -0.502432 1.750080 0.366610 12 1 0 1.966851 2.372452 -0.450113 13 1 0 3.927642 0.882092 -0.732099 14 16 0 -2.137167 -0.398948 -0.085192 15 1 0 -0.517499 2.512770 -0.442874 16 1 0 -0.449958 2.235895 1.363062 17 1 0 -0.972034 -0.966071 1.953866 18 8 0 -1.818524 1.188534 0.339325 19 8 0 -1.854929 -0.648913 -1.497945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0050187 0.7768136 0.6501456 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1829895535 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004652 -0.000544 0.000288 Ang= -0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.772846181835E-01 A.U. after 16 cycles NFock= 15 Conv=0.90D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000697962 0.000626659 -0.000057415 2 6 0.000901820 0.000395205 -0.000975370 3 6 0.001562604 -0.000076120 -0.000338589 4 6 -0.000737362 0.000068139 -0.001090056 5 6 0.001113683 0.000053118 0.000361506 6 6 0.000563044 -0.000809998 0.000092436 7 1 -0.000154108 0.000076788 0.000482802 8 1 0.000005619 -0.000053230 -0.000021842 9 1 -0.000026407 0.000181221 0.000455230 10 6 -0.001890774 -0.000351059 -0.001195335 11 6 0.000462280 -0.001960348 0.003024187 12 1 0.000031496 -0.000108139 -0.000201242 13 1 -0.000161072 0.000029884 0.000051198 14 16 -0.001957209 0.000330395 0.002996211 15 1 -0.000781043 0.000243612 -0.001484713 16 1 -0.000542491 0.001015300 0.000063182 17 1 -0.000883268 -0.000038011 0.000892531 18 8 0.002073560 0.000183304 -0.001498847 19 8 0.001117590 0.000193281 -0.001555876 ------------------------------------------------------------------- Cartesian Forces: Max 0.003024187 RMS 0.001003172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002883240 RMS 0.000688318 Search for a local minimum. Step number 43 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 38 40 41 42 43 DE= -2.99D-05 DEPred=-5.93D-05 R= 5.04D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 1.2520D+00 5.8132D-01 Trust test= 5.04D-01 RLast= 1.94D-01 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.01026 0.01114 0.01943 0.02004 Eigenvalues --- 0.02094 0.02136 0.02163 0.02292 0.02302 Eigenvalues --- 0.02901 0.05180 0.06184 0.07670 0.10854 Eigenvalues --- 0.11201 0.13788 0.13983 0.15943 0.16000 Eigenvalues --- 0.16010 0.16038 0.16137 0.19137 0.21999 Eigenvalues --- 0.22488 0.23025 0.24145 0.24999 0.25682 Eigenvalues --- 0.28529 0.28865 0.32942 0.33652 0.33684 Eigenvalues --- 0.33696 0.33802 0.34762 0.38791 0.40366 Eigenvalues --- 0.41812 0.42158 0.42490 0.45700 0.48545 Eigenvalues --- 0.50806 0.52753 0.74925 0.79160 1.50961 Eigenvalues --- 5.88396 RFO step: Lambda=-4.83906824D-05 EMin= 4.94933138D-04 Quartic linear search produced a step of -0.35673. Iteration 1 RMS(Cart)= 0.00829892 RMS(Int)= 0.00005384 Iteration 2 RMS(Cart)= 0.00007271 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63312 0.00013 0.00050 0.00013 0.00063 2.63375 R2 2.64823 -0.00085 -0.00067 -0.00045 -0.00113 2.64711 R3 2.05768 0.00004 0.00005 0.00005 0.00010 2.05778 R4 2.65891 -0.00087 -0.00056 -0.00026 -0.00082 2.65809 R5 2.05775 -0.00019 -0.00008 -0.00016 -0.00024 2.05751 R6 2.65749 -0.00035 0.00069 -0.00035 0.00034 2.65783 R7 2.81528 -0.00288 -0.00211 -0.00116 -0.00327 2.81201 R8 2.65741 -0.00091 -0.00091 -0.00044 -0.00136 2.65605 R9 2.84114 -0.00013 -0.00086 -0.00054 -0.00140 2.83975 R10 2.63380 0.00018 0.00054 0.00007 0.00061 2.63440 R11 2.05943 -0.00012 -0.00001 -0.00009 -0.00011 2.05932 R12 2.05593 0.00017 0.00015 0.00019 0.00034 2.05627 R13 2.08717 -0.00002 0.00003 0.00002 0.00005 2.08722 R14 2.09579 -0.00101 -0.00073 -0.00069 -0.00141 2.09438 R15 2.10192 -0.00052 -0.00046 -0.00051 -0.00097 2.10096 R16 2.09724 0.00031 0.00004 0.00026 0.00029 2.09754 R17 2.70447 0.00124 0.00114 0.00060 0.00174 2.70622 R18 3.16316 -0.00031 -0.00180 -0.00026 -0.00206 3.16110 R19 2.76315 -0.00173 -0.00128 -0.00092 -0.00221 2.76094 A1 2.09536 -0.00020 -0.00009 -0.00020 -0.00029 2.09507 A2 2.09533 0.00006 -0.00033 0.00010 -0.00023 2.09510 A3 2.09249 0.00014 0.00041 0.00010 0.00051 2.09300 A4 2.10204 -0.00005 0.00009 -0.00014 -0.00006 2.10199 A5 2.09196 -0.00002 -0.00026 -0.00008 -0.00034 2.09161 A6 2.08917 0.00007 0.00018 0.00024 0.00041 2.08959 A7 2.08652 0.00038 -0.00011 0.00044 0.00033 2.08685 A8 2.09518 -0.00070 0.00129 -0.00059 0.00069 2.09587 A9 2.10139 0.00033 -0.00122 0.00014 -0.00108 2.10031 A10 2.08621 -0.00033 -0.00001 -0.00038 -0.00040 2.08581 A11 2.14310 0.00041 -0.00183 0.00053 -0.00130 2.14180 A12 2.05370 -0.00008 0.00186 -0.00006 0.00179 2.05549 A13 2.10413 0.00019 0.00009 0.00019 0.00028 2.10442 A14 2.09099 -0.00012 0.00019 -0.00018 0.00001 2.09100 A15 2.08803 -0.00007 -0.00027 0.00000 -0.00028 2.08775 A16 2.09207 0.00001 0.00002 0.00011 0.00012 2.09219 A17 2.09419 0.00002 0.00033 -0.00006 0.00027 2.09446 A18 2.09691 -0.00003 -0.00034 -0.00005 -0.00039 2.09652 A19 1.96154 -0.00021 0.00107 -0.00058 0.00048 1.96202 A20 1.94185 -0.00121 0.00057 -0.00176 -0.00119 1.94066 A21 1.84764 0.00069 0.00150 0.00105 0.00255 1.85019 A22 1.94064 0.00060 0.00276 0.00058 0.00333 1.94398 A23 1.93280 -0.00066 0.00141 -0.00046 0.00095 1.93375 A24 2.02941 0.00095 0.00020 0.00080 0.00100 2.03041 A25 1.93254 -0.00102 -0.00495 -0.00334 -0.00829 1.92425 A26 1.81596 -0.00021 -0.00108 0.00353 0.00245 1.81841 A27 1.80530 0.00025 0.00100 -0.00127 -0.00027 1.80503 A28 1.95026 0.00155 0.00325 0.00176 0.00501 1.95528 A29 2.15558 -0.00085 0.00120 -0.00253 -0.00133 2.15425 D1 -0.00245 0.00002 -0.00156 -0.00118 -0.00274 -0.00519 D2 -3.13858 -0.00007 -0.00388 -0.00400 -0.00788 3.13673 D3 -3.14072 0.00001 -0.00077 0.00021 -0.00056 -3.14128 D4 0.00634 -0.00008 -0.00309 -0.00261 -0.00570 0.00064 D5 -0.00530 -0.00002 0.00036 0.00127 0.00163 -0.00367 D6 -3.13997 -0.00003 0.00016 0.00117 0.00134 -3.13864 D7 3.13297 -0.00001 -0.00043 -0.00012 -0.00055 3.13242 D8 -0.00170 -0.00002 -0.00063 -0.00021 -0.00084 -0.00254 D9 0.00799 0.00006 0.00141 -0.00079 0.00062 0.00861 D10 3.13467 0.00040 -0.00114 -0.00183 -0.00296 3.13171 D11 -3.13906 0.00015 0.00373 0.00202 0.00575 -3.13332 D12 -0.01238 0.00049 0.00118 0.00099 0.00217 -0.01022 D13 -0.00578 -0.00013 -0.00007 0.00266 0.00259 -0.00320 D14 -3.12686 -0.00015 -0.00079 -0.00238 -0.00316 -3.13002 D15 -3.13241 -0.00047 0.00245 0.00371 0.00616 -3.12625 D16 0.02970 -0.00049 0.00174 -0.00133 0.00041 0.03011 D17 -0.27066 -0.00032 0.00890 -0.00252 0.00638 -0.26427 D18 1.79790 -0.00041 0.01192 -0.00278 0.00913 1.80703 D19 2.85589 0.00002 0.00635 -0.00356 0.00279 2.85868 D20 -1.35874 -0.00007 0.00936 -0.00382 0.00554 -1.35320 D21 -0.00192 0.00013 -0.00112 -0.00260 -0.00372 -0.00564 D22 3.13085 0.00012 0.00005 -0.00086 -0.00081 3.13005 D23 3.12020 0.00015 -0.00048 0.00219 0.00171 3.12191 D24 -0.03022 0.00015 0.00069 0.00393 0.00463 -0.02559 D25 -2.45792 -0.00138 -0.02034 0.00010 -0.02024 -2.47816 D26 1.66888 -0.00002 -0.01694 0.00432 -0.01262 1.65626 D27 -0.38449 -0.00051 -0.01947 0.00579 -0.01368 -0.39817 D28 0.70383 -0.00140 -0.02102 -0.00485 -0.02588 0.67796 D29 -1.45256 -0.00004 -0.01762 -0.00063 -0.01825 -1.47081 D30 2.77726 -0.00053 -0.02015 0.00084 -0.01931 2.75795 D31 0.00749 -0.00005 0.00099 0.00063 0.00162 0.00911 D32 -3.14103 -0.00004 0.00118 0.00073 0.00191 -3.13912 D33 -3.12530 -0.00004 -0.00019 -0.00110 -0.00129 -3.12659 D34 0.00937 -0.00004 0.00001 -0.00101 -0.00100 0.00837 D35 -0.15025 -0.00179 0.02460 -0.00712 0.01748 -0.13278 D36 1.98990 -0.00060 0.02744 -0.00326 0.02418 2.01408 D37 -2.27262 -0.00171 0.02197 -0.00608 0.01589 -2.25673 D38 -1.17797 -0.00160 -0.01454 0.00125 -0.01329 -1.19126 Item Value Threshold Converged? Maximum Force 0.002883 0.000450 NO RMS Force 0.000688 0.000300 NO Maximum Displacement 0.034851 0.001800 NO RMS Displacement 0.008276 0.001200 NO Predicted change in Energy=-3.058818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.297352 -2.804675 0.272399 2 6 0 -1.944284 -2.825326 -0.061117 3 6 0 -1.258695 -1.627235 -0.331434 4 6 0 -1.944981 -0.402066 -0.253227 5 6 0 -3.307829 -0.392686 0.090346 6 6 0 -3.982760 -1.585277 0.346495 7 1 0 0.660733 -2.624526 -0.425804 8 1 0 -3.821732 -3.736019 0.480713 9 1 0 -1.413598 -3.774592 -0.113342 10 6 0 0.188972 -1.657285 -0.674448 11 6 0 -1.286449 0.917584 -0.541421 12 1 0 -3.841644 0.554583 0.162914 13 1 0 -5.038482 -1.569604 0.609631 14 16 0 1.042961 -0.302831 0.215491 15 1 0 -1.647898 1.710340 0.149190 16 1 0 -1.455344 1.220340 -1.595862 17 1 0 0.346194 -1.511100 -1.761755 18 8 0 0.138787 0.958909 -0.407955 19 8 0 0.797650 -0.500187 1.642190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393720 0.000000 3 C 2.430453 1.406601 0.000000 4 C 2.806728 2.430863 1.406464 0.000000 5 C 2.418873 2.792836 2.429189 1.405520 0.000000 6 C 1.400788 2.420590 2.807468 2.431501 1.394065 7 H 4.023231 2.638073 2.165110 3.429118 4.582249 8 H 1.088930 2.155864 3.416973 3.895651 3.405049 9 H 2.153616 1.088788 2.163955 3.416996 3.881609 10 C 3.790446 2.508241 1.488053 2.511325 3.796279 11 C 4.308277 3.830511 2.553619 1.502730 2.490364 12 H 3.404828 3.882519 3.417065 2.164644 1.089744 13 H 2.161170 3.405995 3.895601 3.417223 2.156375 14 S 5.010068 3.919582 2.711235 3.026110 4.353517 15 H 4.808455 4.550202 3.394390 2.170819 2.679841 16 H 4.804596 4.354529 3.121880 2.162086 2.979404 17 H 4.368816 3.140963 2.152899 2.958900 4.246529 18 O 5.141449 4.333580 2.940570 2.493648 3.735542 19 O 4.894491 3.978157 3.064961 3.335305 4.390300 6 7 8 9 10 6 C 0.000000 7 H 4.820634 0.000000 8 H 2.160934 4.706345 0.000000 9 H 3.406632 2.392308 2.480624 0.000000 10 C 4.295446 1.104507 4.662754 2.714048 0.000000 11 C 3.784547 4.043690 5.397076 4.713378 2.970609 12 H 2.152351 5.542988 4.302401 4.971265 4.673264 13 H 1.088133 5.887787 2.488062 4.304003 5.383569 14 S 5.188420 2.438775 5.960063 4.265670 1.831894 15 H 4.043711 4.944841 5.873524 5.496207 3.923438 16 H 4.246418 4.542005 5.871750 5.210466 3.439987 17 H 4.815606 1.767319 5.229773 3.307194 1.108299 18 O 4.901961 3.621291 6.206270 4.990263 2.630211 19 O 5.070362 2.967855 5.758327 4.323568 2.660108 11 12 13 14 15 11 C 0.000000 12 H 2.675234 0.000000 13 H 4.646372 2.478739 0.000000 14 S 2.736509 4.959565 6.224468 0.000000 15 H 1.111778 2.479614 4.739841 3.361246 0.000000 16 H 1.109970 3.038248 5.048451 3.441305 1.822741 17 H 3.170685 5.050681 5.884014 2.419691 4.243322 18 O 1.432068 4.041435 5.850894 1.672783 2.016755 19 O 3.334921 4.982353 6.022480 1.461025 3.618864 16 17 18 19 16 H 0.000000 17 H 3.276251 0.000000 18 O 2.005174 2.824311 0.000000 19 O 4.303623 3.579469 2.601183 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.850668 -0.901992 -0.154807 2 6 0 1.631473 -1.428242 0.268372 3 6 0 0.517108 -0.588970 0.448202 4 6 0 0.636199 0.788076 0.188001 5 6 0 1.868799 1.306814 -0.244542 6 6 0 2.971398 0.470010 -0.410229 7 1 0 -0.819051 -2.259753 0.781160 8 1 0 3.709148 -1.557657 -0.292225 9 1 0 1.540035 -2.495837 0.461607 10 6 0 -0.784251 -1.160992 0.888154 11 6 0 -0.503354 1.750589 0.370168 12 1 0 1.963610 2.371247 -0.457933 13 1 0 3.922803 0.879838 -0.743249 14 16 0 -2.133634 -0.398863 -0.088657 15 1 0 -0.511026 2.525255 -0.427255 16 1 0 -0.458676 2.229406 1.370554 17 1 0 -0.971647 -0.952230 1.960361 18 8 0 -1.820743 1.190639 0.328220 19 8 0 -1.849919 -0.661918 -1.497523 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0010309 0.7779731 0.6512045 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.2132483033 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001556 0.000179 -0.000243 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773320585695E-01 A.U. after 16 cycles NFock= 15 Conv=0.33D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000437876 0.000367825 0.000033173 2 6 0.000656375 0.000224001 -0.000655938 3 6 0.000878715 -0.000128197 -0.000014478 4 6 -0.000408480 0.000095373 -0.000504984 5 6 0.000566599 0.000082776 0.000095008 6 6 0.000270881 -0.000508104 0.000001927 7 1 -0.000073266 0.000137663 0.000334926 8 1 0.000005925 -0.000037522 -0.000046188 9 1 -0.000036026 0.000108071 0.000222376 10 6 -0.001012717 0.000036567 -0.000713226 11 6 0.000546158 -0.001220896 0.002020178 12 1 -0.000006338 -0.000063969 -0.000098683 13 1 -0.000081529 0.000036121 0.000058756 14 16 -0.001210886 -0.000144770 0.001703241 15 1 -0.000452834 0.000091090 -0.000959863 16 1 -0.000495894 0.000730434 -0.000138811 17 1 -0.000497256 0.000055418 0.000701775 18 8 0.001102669 0.000070568 -0.001113998 19 8 0.000685781 0.000067552 -0.000925194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020178 RMS 0.000615846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001619473 RMS 0.000421395 Search for a local minimum. Step number 44 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 40 41 42 43 44 DE= -4.74D-05 DEPred=-3.06D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 1.2520D+00 1.9055D-01 Trust test= 1.55D+00 RLast= 6.35D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 ITU= 0 1 0 0 Eigenvalues --- 0.00029 0.01016 0.01160 0.01935 0.01997 Eigenvalues --- 0.02098 0.02138 0.02155 0.02229 0.02300 Eigenvalues --- 0.03059 0.04973 0.05294 0.07474 0.10148 Eigenvalues --- 0.11122 0.13824 0.13887 0.15575 0.15999 Eigenvalues --- 0.16001 0.16026 0.16047 0.18027 0.21992 Eigenvalues --- 0.22289 0.22543 0.23788 0.24951 0.25443 Eigenvalues --- 0.25946 0.28842 0.32675 0.33645 0.33668 Eigenvalues --- 0.33686 0.33724 0.35208 0.38439 0.40177 Eigenvalues --- 0.41495 0.41952 0.42181 0.44750 0.47052 Eigenvalues --- 0.48545 0.50870 0.62838 0.79537 1.47136 Eigenvalues --- 5.88902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 RFO step: Lambda=-3.04410075D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.76163 -0.76163 Iteration 1 RMS(Cart)= 0.10138335 RMS(Int)= 0.02221042 Iteration 2 RMS(Cart)= 0.05616294 RMS(Int)= 0.00191798 Iteration 3 RMS(Cart)= 0.00305829 RMS(Int)= 0.00006637 Iteration 4 RMS(Cart)= 0.00000682 RMS(Int)= 0.00006629 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63375 0.00022 0.00048 -0.00332 -0.00284 2.63090 R2 2.64711 -0.00033 -0.00086 0.00258 0.00172 2.64882 R3 2.05778 0.00002 0.00008 -0.00028 -0.00021 2.05757 R4 2.65809 -0.00062 -0.00063 0.00394 0.00331 2.66140 R5 2.05751 -0.00012 -0.00018 -0.00001 -0.00019 2.05732 R6 2.65783 -0.00058 0.00026 -0.00558 -0.00531 2.65252 R7 2.81201 -0.00162 -0.00249 0.00758 0.00509 2.81711 R8 2.65605 -0.00052 -0.00103 0.00615 0.00512 2.66117 R9 2.83975 -0.00039 -0.00106 0.00452 0.00346 2.84321 R10 2.63440 0.00020 0.00046 -0.00380 -0.00335 2.63106 R11 2.05932 -0.00006 -0.00008 0.00005 -0.00004 2.05928 R12 2.05627 0.00009 0.00026 -0.00015 0.00011 2.05638 R13 2.08722 -0.00008 0.00004 -0.00004 0.00000 2.08721 R14 2.09438 -0.00075 -0.00108 0.00374 0.00266 2.09704 R15 2.10096 -0.00038 -0.00074 0.00093 0.00020 2.10115 R16 2.09754 0.00041 0.00022 0.00256 0.00279 2.10033 R17 2.70622 0.00054 0.00133 -0.00629 -0.00497 2.70125 R18 3.16110 0.00006 -0.00157 0.00742 0.00585 3.16695 R19 2.76094 -0.00103 -0.00168 0.00452 0.00284 2.76377 A1 2.09507 -0.00007 -0.00022 -0.00131 -0.00154 2.09353 A2 2.09510 0.00000 -0.00017 0.00283 0.00266 2.09777 A3 2.09300 0.00007 0.00039 -0.00151 -0.00112 2.09188 A4 2.10199 -0.00020 -0.00004 0.00143 0.00139 2.10338 A5 2.09161 0.00007 -0.00026 0.00033 0.00006 2.09167 A6 2.08959 0.00013 0.00031 -0.00176 -0.00145 2.08813 A7 2.08685 0.00034 0.00025 0.00098 0.00122 2.08807 A8 2.09587 0.00016 0.00053 -0.01678 -0.01630 2.07957 A9 2.10031 -0.00050 -0.00082 0.01609 0.01522 2.11554 A10 2.08581 0.00005 -0.00031 -0.00295 -0.00326 2.08255 A11 2.14180 -0.00084 -0.00099 0.02696 0.02594 2.16774 A12 2.05549 0.00080 0.00136 -0.02392 -0.02259 2.03290 A13 2.10442 -0.00013 0.00022 0.00244 0.00266 2.10708 A14 2.09100 0.00008 0.00001 -0.00261 -0.00260 2.08840 A15 2.08775 0.00005 -0.00021 0.00016 -0.00005 2.08770 A16 2.09219 0.00001 0.00009 -0.00052 -0.00044 2.09175 A17 2.09446 0.00003 0.00020 -0.00163 -0.00142 2.09304 A18 2.09652 -0.00004 -0.00030 0.00216 0.00186 2.09838 A19 1.96202 -0.00005 0.00037 -0.00640 -0.00608 1.95594 A20 1.94066 -0.00061 -0.00091 -0.01061 -0.01157 1.92909 A21 1.85019 0.00043 0.00194 -0.00488 -0.00303 1.84716 A22 1.94398 0.00051 0.00254 -0.01931 -0.01696 1.92702 A23 1.93375 -0.00010 0.00072 -0.00765 -0.00695 1.92680 A24 2.03041 -0.00054 0.00076 0.01218 0.01292 2.04333 A25 1.92425 -0.00073 -0.00632 0.01184 0.00549 1.92974 A26 1.81841 0.00050 0.00186 0.02399 0.02587 1.84428 A27 1.80503 0.00031 -0.00020 -0.01847 -0.01860 1.78643 A28 1.95528 0.00107 0.00382 -0.01107 -0.00725 1.94803 A29 2.15425 -0.00111 -0.00101 -0.01528 -0.01629 2.13796 D1 -0.00519 0.00000 -0.00209 0.00605 0.00395 -0.00125 D2 3.13673 -0.00009 -0.00600 0.01183 0.00577 -3.14068 D3 -3.14128 0.00001 -0.00043 0.00330 0.00288 -3.13840 D4 0.00064 -0.00008 -0.00434 0.00908 0.00470 0.00535 D5 -0.00367 0.00003 0.00124 -0.00062 0.00064 -0.00303 D6 -3.13864 0.00001 0.00102 -0.00059 0.00043 -3.13821 D7 3.13242 0.00001 -0.00042 0.00214 0.00172 3.13414 D8 -0.00254 0.00000 -0.00064 0.00217 0.00151 -0.00104 D9 0.00861 -0.00003 0.00047 -0.00641 -0.00595 0.00266 D10 3.13171 0.00007 -0.00225 0.01244 0.01000 -3.14147 D11 -3.13332 0.00006 0.00438 -0.01219 -0.00778 -3.14109 D12 -0.01022 0.00016 0.00165 0.00666 0.00818 -0.00204 D13 -0.00320 0.00004 0.00197 0.00140 0.00339 0.00019 D14 -3.13002 0.00003 -0.00241 -0.00560 -0.00810 -3.13812 D15 -3.12625 -0.00007 0.00469 -0.01714 -0.01257 -3.13881 D16 0.03011 -0.00008 0.00031 -0.02414 -0.02405 0.00606 D17 -0.26427 -0.00021 0.00486 -0.09330 -0.08846 -0.35274 D18 1.80703 -0.00010 0.00696 -0.11101 -0.10399 1.70304 D19 2.85868 -0.00010 0.00212 -0.07447 -0.07240 2.78628 D20 -1.35320 0.00001 0.00422 -0.09218 -0.08793 -1.44113 D21 -0.00564 -0.00002 -0.00283 0.00399 0.00115 -0.00449 D22 3.13005 0.00003 -0.00061 0.00299 0.00242 3.13246 D23 3.12191 -0.00002 0.00130 0.01106 0.01217 3.13407 D24 -0.02559 0.00003 0.00352 0.01006 0.01343 -0.01216 D25 -2.47816 -0.00052 -0.01542 0.21619 0.20085 -2.27731 D26 1.65626 0.00013 -0.00961 0.22012 0.21046 1.86672 D27 -0.39817 0.00016 -0.01042 0.24176 0.23131 -0.16686 D28 0.67796 -0.00053 -0.01971 0.20915 0.18952 0.86748 D29 -1.47081 0.00012 -0.01390 0.21308 0.19913 -1.27168 D30 2.75795 0.00015 -0.01471 0.23472 0.21998 2.97793 D31 0.00911 -0.00001 0.00123 -0.00440 -0.00318 0.00593 D32 -3.13912 0.00000 0.00146 -0.00445 -0.00298 3.14108 D33 -3.12659 -0.00006 -0.00098 -0.00339 -0.00444 -3.13103 D34 0.00837 -0.00005 -0.00076 -0.00344 -0.00424 0.00413 D35 -0.13278 -0.00087 0.01331 -0.33126 -0.31812 -0.45089 D36 2.01408 -0.00018 0.01842 -0.33026 -0.31162 1.70245 D37 -2.25673 -0.00067 0.01210 -0.31529 -0.30324 -2.55997 D38 -1.19126 -0.00090 -0.01012 0.20156 0.19143 -0.99982 Item Value Threshold Converged? Maximum Force 0.001619 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.413560 0.001800 NO RMS Displacement 0.110700 0.001200 NO Predicted change in Energy=-1.270715D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.321143 -2.812929 0.235027 2 6 0 -1.962277 -2.840226 -0.066636 3 6 0 -1.259207 -1.644053 -0.308143 4 6 0 -1.935246 -0.415786 -0.240477 5 6 0 -3.308986 -0.400849 0.068911 6 6 0 -3.998752 -1.587701 0.301485 7 1 0 0.650684 -2.659784 -0.300214 8 1 0 -3.858913 -3.740680 0.423739 9 1 0 -1.437889 -3.792879 -0.118643 10 6 0 0.195237 -1.708675 -0.628686 11 6 0 -1.287842 0.920436 -0.483542 12 1 0 -3.837332 0.550182 0.131295 13 1 0 -5.060179 -1.566683 0.540414 14 16 0 1.113949 -0.214134 0.124758 15 1 0 -1.536276 1.626908 0.338321 16 1 0 -1.608825 1.333759 -1.464074 17 1 0 0.354483 -1.659696 -1.725815 18 8 0 0.137149 0.942479 -0.594045 19 8 0 0.895613 -0.281340 1.569331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.392215 0.000000 3 C 2.431642 1.408354 0.000000 4 C 2.809467 2.430814 1.403654 0.000000 5 C 2.417823 2.789723 2.426792 1.408228 0.000000 6 C 1.401697 2.419000 2.807121 2.434167 1.392295 7 H 4.010654 2.629578 2.163205 3.424342 4.573622 8 H 1.088821 2.156041 3.419059 3.898281 3.403351 9 H 2.152215 1.088686 2.164553 3.415694 3.878408 10 C 3.785538 2.500234 1.490748 2.522146 3.804816 11 C 4.311457 3.843338 2.570640 1.504560 2.477100 12 H 3.404075 3.879416 3.413868 2.165465 1.089725 13 H 2.161165 3.404030 3.895308 3.420463 2.155960 14 S 5.141589 4.049217 2.804273 3.077605 4.427227 15 H 4.786289 4.505635 3.345724 2.160274 2.706821 16 H 4.797291 4.415870 3.213374 2.159780 2.872187 17 H 4.322623 3.084461 2.148030 2.999400 4.269279 18 O 5.172063 4.358280 2.953252 2.502941 3.757644 19 O 5.096110 4.170350 3.166251 3.362624 4.465892 6 7 8 9 10 6 C 0.000000 7 H 4.809226 0.000000 8 H 2.160977 4.693496 0.000000 9 H 3.405487 2.383067 2.481584 0.000000 10 C 4.297604 1.104506 4.655402 2.696507 0.000000 11 C 3.775719 4.075471 5.399960 4.729799 3.022055 12 H 2.150713 5.534651 4.300871 4.968096 4.684188 13 H 1.088189 5.874987 2.486547 4.302475 5.385754 14 S 5.296946 2.525157 6.103710 4.402106 1.909283 15 H 4.049550 4.854507 5.849183 5.439907 3.880638 16 H 4.166999 4.733744 5.863162 5.303001 3.634408 17 H 4.802685 1.766422 5.167570 3.216530 1.109707 18 O 4.930463 3.650527 6.239902 5.013020 2.652016 19 O 5.221956 3.035158 5.990403 4.541519 2.712764 11 12 13 14 15 11 C 0.000000 12 H 2.648586 0.000000 13 H 4.633009 2.478680 0.000000 14 S 2.725047 5.009931 6.334195 0.000000 15 H 1.111881 2.548932 4.760017 3.233997 0.000000 16 H 1.111445 2.850515 4.933800 3.511960 1.827520 17 H 3.301144 5.089570 5.870521 2.468007 4.317104 18 O 1.429439 4.059127 5.881761 1.675879 2.034233 19 O 3.228936 5.015988 6.179178 1.462525 3.327293 16 17 18 19 16 H 0.000000 17 H 3.589409 0.000000 18 O 1.989592 2.845953 0.000000 19 O 4.252329 3.612572 2.598691 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.915784 -0.866339 -0.164704 2 6 0 1.700436 -1.434382 0.207478 3 6 0 0.557537 -0.629475 0.378847 4 6 0 0.646193 0.755586 0.169103 5 6 0 1.880189 1.317997 -0.210443 6 6 0 3.007166 0.516771 -0.373061 7 1 0 -0.738808 -2.351928 0.558015 8 1 0 3.795389 -1.493947 -0.298624 9 1 0 1.631626 -2.508714 0.369687 10 6 0 -0.728254 -1.269600 0.777987 11 6 0 -0.505895 1.710312 0.326880 12 1 0 1.953176 2.391489 -0.383035 13 1 0 3.956588 0.959868 -0.667029 14 16 0 -2.202317 -0.387728 -0.055562 15 1 0 -0.589116 2.368417 -0.565449 16 1 0 -0.382293 2.317432 1.249614 17 1 0 -0.883180 -1.181708 1.873306 18 8 0 -1.803818 1.139432 0.507955 19 8 0 -1.989337 -0.502243 -1.497958 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0462001 0.7490911 0.6306309 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 342.8807651811 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.023736 -0.007033 -0.001610 Ang= -2.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.751540948430E-01 A.U. after 18 cycles NFock= 17 Conv=0.28D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688331 0.000352517 0.000040453 2 6 0.000374470 0.000267405 -0.000397201 3 6 0.007665709 0.001825525 0.000311528 4 6 -0.001156263 0.000094463 -0.000117031 5 6 0.000903297 0.000305007 -0.000041742 6 6 -0.000043943 -0.000814325 0.000221606 7 1 0.000895703 0.004606074 0.001873351 8 1 0.000093716 -0.000072320 -0.000095689 9 1 0.000017250 0.000065476 0.000329550 10 6 0.006747965 0.013897980 0.003815331 11 6 0.000240482 -0.002201327 0.001667786 12 1 -0.000123902 -0.000079195 -0.000034734 13 1 -0.000046574 0.000120935 -0.000037848 14 16 -0.019587876 -0.021309161 -0.005810824 15 1 0.000028906 0.000647019 -0.000882013 16 1 -0.000057330 0.001259181 0.000261622 17 1 0.000069501 0.001357627 0.003191415 18 8 0.002665800 -0.000563885 -0.000951186 19 8 0.002001418 0.000241005 -0.003344373 ------------------------------------------------------------------- Cartesian Forces: Max 0.021309161 RMS 0.004706805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.092848661 RMS 0.018292691 Search for a local minimum. Step number 45 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 40 41 42 43 45 44 DE= 2.18D-03 DEPred=-1.27D-04 R=-1.71D+01 Trust test=-1.71D+01 RLast= 7.91D-01 DXMaxT set to 3.72D-01 ITU= -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.82021. Iteration 1 RMS(Cart)= 0.09402092 RMS(Int)= 0.01205866 Iteration 2 RMS(Cart)= 0.02648537 RMS(Int)= 0.00063394 Iteration 3 RMS(Cart)= 0.00091830 RMS(Int)= 0.00000980 Iteration 4 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63090 0.00522 0.00233 0.00000 0.00233 2.63324 R2 2.64882 0.00676 -0.00141 0.00000 -0.00141 2.64742 R3 2.05757 0.00000 0.00017 0.00000 0.00017 2.05774 R4 2.66140 -0.00250 -0.00272 0.00000 -0.00272 2.65869 R5 2.05732 -0.00006 0.00016 0.00000 0.00016 2.05748 R6 2.65252 -0.01941 0.00436 0.00000 0.00435 2.65688 R7 2.81711 0.00475 -0.00418 0.00000 -0.00418 2.81293 R8 2.66117 -0.00526 -0.00420 0.00000 -0.00420 2.65697 R9 2.84321 -0.02434 -0.00284 0.00000 -0.00284 2.84037 R10 2.63106 0.00277 0.00274 0.00000 0.00274 2.63380 R11 2.05928 -0.00001 0.00003 0.00000 0.00003 2.05931 R12 2.05638 0.00004 -0.00009 0.00000 -0.00009 2.05629 R13 2.08721 -0.00304 0.00000 0.00000 0.00000 2.08722 R14 2.09704 -0.00309 -0.00218 0.00000 -0.00218 2.09486 R15 2.10115 -0.00025 -0.00016 0.00000 -0.00016 2.10099 R16 2.10033 0.00025 -0.00229 0.00000 -0.00229 2.09804 R17 2.70125 -0.01443 0.00407 0.00000 0.00407 2.70532 R18 3.16695 0.00036 -0.00480 0.00000 -0.00480 3.16215 R19 2.76377 -0.00361 -0.00233 0.00000 -0.00233 2.76145 A1 2.09353 0.00243 0.00126 0.00000 0.00126 2.09480 A2 2.09777 -0.00135 -0.00218 0.00000 -0.00218 2.09558 A3 2.09188 -0.00109 0.00092 0.00000 0.00092 2.09279 A4 2.10338 -0.00697 -0.00114 0.00000 -0.00114 2.10223 A5 2.09167 0.00346 -0.00005 0.00000 -0.00005 2.09163 A6 2.08813 0.00351 0.00119 0.00000 0.00119 2.08933 A7 2.08807 0.00029 -0.00100 0.00000 -0.00100 2.08707 A8 2.07957 0.02960 0.01337 0.00000 0.01337 2.09295 A9 2.11554 -0.02990 -0.01249 0.00000 -0.01248 2.10306 A10 2.08255 0.01660 0.00267 0.00000 0.00267 2.08522 A11 2.16774 -0.06655 -0.02127 0.00000 -0.02127 2.14647 A12 2.03290 0.04996 0.01853 0.00000 0.01854 2.05143 A13 2.10708 -0.01220 -0.00218 0.00000 -0.00218 2.10489 A14 2.08840 0.00624 0.00213 0.00000 0.00213 2.09054 A15 2.08770 0.00596 0.00004 0.00000 0.00004 2.08774 A16 2.09175 -0.00016 0.00036 0.00000 0.00036 2.09211 A17 2.09304 0.00020 0.00117 0.00000 0.00117 2.09420 A18 2.09838 -0.00004 -0.00153 0.00000 -0.00153 2.09685 A19 1.95594 0.00365 0.00499 0.00000 0.00500 1.96094 A20 1.92909 0.00139 0.00949 0.00000 0.00950 1.93859 A21 1.84716 0.00092 0.00249 0.00000 0.00250 1.84966 A22 1.92702 0.01467 0.01391 0.00000 0.01394 1.94096 A23 1.92680 0.02890 0.00570 0.00000 0.00571 1.93250 A24 2.04333 -0.09285 -0.01059 0.00000 -0.01059 2.03273 A25 1.92974 -0.00659 -0.00450 0.00000 -0.00450 1.92524 A26 1.84428 0.03918 -0.02122 0.00000 -0.02122 1.82306 A27 1.78643 0.01769 0.01526 0.00000 0.01525 1.80168 A28 1.94803 0.00267 0.00595 0.00000 0.00595 1.95397 A29 2.13796 -0.06272 0.01336 0.00000 0.01336 2.15132 D1 -0.00125 -0.00145 -0.00324 0.00000 -0.00324 -0.00448 D2 -3.14068 -0.00317 -0.00474 0.00000 -0.00473 3.13778 D3 -3.13840 0.00032 -0.00236 0.00000 -0.00236 -3.14077 D4 0.00535 -0.00141 -0.00386 0.00000 -0.00385 0.00150 D5 -0.00303 0.00125 -0.00052 0.00000 -0.00053 -0.00356 D6 -3.13821 0.00131 -0.00035 0.00000 -0.00035 -3.13856 D7 3.13414 -0.00050 -0.00141 0.00000 -0.00141 3.13273 D8 -0.00104 -0.00045 -0.00123 0.00000 -0.00123 -0.00227 D9 0.00266 -0.00100 0.00488 0.00000 0.00489 0.00754 D10 -3.14147 -0.00646 -0.00820 0.00000 -0.00818 3.13354 D11 -3.14109 0.00073 0.00638 0.00000 0.00637 -3.13472 D12 -0.00204 -0.00473 -0.00671 0.00000 -0.00669 -0.00873 D13 0.00019 0.00359 -0.00278 0.00000 -0.00278 -0.00259 D14 -3.13812 -0.00069 0.00665 0.00000 0.00666 -3.13146 D15 -3.13881 0.00908 0.01031 0.00000 0.01032 -3.12849 D16 0.00606 0.00480 0.01973 0.00000 0.01976 0.02582 D17 -0.35274 -0.00050 0.07256 0.00000 0.07256 -0.28018 D18 1.70304 0.00388 0.08530 0.00000 0.08529 1.78833 D19 2.78628 -0.00600 0.05938 0.00000 0.05939 2.84567 D20 -1.44113 -0.00162 0.07212 0.00000 0.07212 -1.36901 D21 -0.00449 -0.00380 -0.00095 0.00000 -0.00094 -0.00543 D22 3.13246 -0.00216 -0.00198 0.00000 -0.00199 3.13047 D23 3.13407 -0.00006 -0.00998 0.00000 -0.00995 3.12413 D24 -0.01216 0.00159 -0.01102 0.00000 -0.01099 -0.02315 D25 -2.27731 0.02132 -0.16474 0.00000 -0.16475 -2.44206 D26 1.86672 0.00007 -0.17262 0.00000 -0.17261 1.69410 D27 -0.16686 0.01732 -0.18972 0.00000 -0.18972 -0.35658 D28 0.86748 0.01719 -0.15545 0.00000 -0.15546 0.71202 D29 -1.27168 -0.00405 -0.16333 0.00000 -0.16332 -1.43500 D30 2.97793 0.01320 -0.18043 0.00000 -0.18042 2.79750 D31 0.00593 0.00134 0.00261 0.00000 0.00261 0.00854 D32 3.14108 0.00129 0.00245 0.00000 0.00244 -3.13966 D33 -3.13103 -0.00030 0.00364 0.00000 0.00365 -3.12737 D34 0.00413 -0.00036 0.00348 0.00000 0.00348 0.00761 D35 -0.45089 0.02109 0.26092 0.00000 0.26094 -0.18995 D36 1.70245 0.00907 0.25560 0.00000 0.25556 1.95802 D37 -2.55997 0.02400 0.24872 0.00000 0.24873 -2.31124 D38 -0.99982 -0.00289 -0.15702 0.00000 -0.15702 -1.15684 Item Value Threshold Converged? Maximum Force 0.092849 0.000450 NO RMS Force 0.018293 0.000300 NO Maximum Displacement 0.344869 0.001800 NO RMS Displacement 0.092194 0.001200 NO Predicted change in Energy=-1.478208D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.300523 -2.805296 0.268872 2 6 0 -1.946496 -2.827144 -0.059507 3 6 0 -1.258247 -1.629528 -0.326790 4 6 0 -1.943107 -0.403927 -0.252028 5 6 0 -3.307829 -0.393543 0.086028 6 6 0 -3.984940 -1.584980 0.340056 7 1 0 0.660001 -2.629987 -0.401976 8 1 0 -3.826930 -3.735888 0.475320 9 1 0 -1.416644 -3.776921 -0.110502 10 6 0 0.190588 -1.665783 -0.666358 11 6 0 -1.287022 0.918586 -0.534333 12 1 0 -3.840986 0.554318 0.155583 13 1 0 -5.041619 -1.568342 0.599304 14 16 0 1.052063 -0.293265 0.198726 15 1 0 -1.629183 1.698094 0.180778 16 1 0 -1.484499 1.240185 -1.578459 17 1 0 0.347830 -1.538547 -1.756300 18 8 0 0.141352 0.954152 -0.445187 19 8 0 0.810439 -0.463837 1.629777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393449 0.000000 3 C 2.430666 1.406916 0.000000 4 C 2.807221 2.430855 1.405958 0.000000 5 C 2.418686 2.792279 2.428757 1.406007 0.000000 6 C 1.400952 2.420306 2.807405 2.431980 1.393747 7 H 4.020762 2.636282 2.164775 3.428411 4.580776 8 H 1.088911 2.155896 3.417348 3.896124 3.404745 9 H 2.153365 1.088770 2.164063 3.416764 3.881038 10 C 3.789591 2.506821 1.488538 2.513286 3.797842 11 C 4.308901 3.832866 2.556714 1.503059 2.488010 12 H 3.404694 3.881964 3.416490 2.164792 1.089741 13 H 2.161170 3.405643 3.895548 3.417806 2.156300 14 S 5.025955 3.934283 2.720165 3.030919 4.362501 15 H 4.804338 4.542709 3.386486 2.168955 2.683612 16 H 4.803800 4.366213 3.138967 2.161677 2.960425 17 H 4.360786 3.131057 2.152036 2.966242 4.250771 18 O 5.146828 4.336595 2.940799 2.495328 3.741032 19 O 4.922855 4.004946 3.076760 3.335685 4.398663 6 7 8 9 10 6 C 0.000000 7 H 4.818520 0.000000 8 H 2.160942 4.703745 0.000000 9 H 3.406429 2.390161 2.480797 0.000000 10 C 4.295862 1.104507 4.661461 2.710917 0.000000 11 C 3.783009 4.049789 5.397653 4.716378 2.979887 12 H 2.152057 5.541621 4.302127 4.970701 4.675257 13 H 1.088143 5.885416 2.487790 4.303730 5.383993 14 S 5.201913 2.444346 5.977686 4.280887 1.836931 15 H 4.043950 4.930746 5.868987 5.486876 3.917254 16 H 4.232548 4.578343 5.870800 5.227892 3.475988 17 H 4.813498 1.767168 5.218914 3.291251 1.108552 18 O 4.908165 3.621728 6.212172 4.992236 2.629715 19 O 5.090776 2.973694 5.791742 4.354882 2.664793 11 12 13 14 15 11 C 0.000000 12 H 2.670470 0.000000 13 H 4.644022 2.478728 0.000000 14 S 2.734461 4.966104 6.238528 0.000000 15 H 1.111796 2.490167 4.742308 3.339897 0.000000 16 H 1.110235 3.005053 5.028277 3.456009 1.823603 17 H 3.194284 5.057822 5.881829 2.422560 4.258720 18 O 1.431595 4.047198 5.858082 1.673340 2.019920 19 O 3.315691 4.984541 6.043872 1.461295 3.567254 16 17 18 19 16 H 0.000000 17 H 3.333228 0.000000 18 O 2.002377 2.824040 0.000000 19 O 4.296884 3.582530 2.600739 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.859512 -0.897402 -0.155370 2 6 0 1.640177 -1.429557 0.259039 3 6 0 0.521563 -0.594983 0.436810 4 6 0 0.636941 0.783372 0.184726 5 6 0 1.870630 1.308319 -0.238707 6 6 0 2.976718 0.476447 -0.403296 7 1 0 -0.809714 -2.274282 0.743243 8 1 0 3.721096 -1.549171 -0.291739 9 1 0 1.551476 -2.498226 0.447449 10 6 0 -0.777971 -1.177525 0.869937 11 6 0 -0.503879 1.745873 0.361664 12 1 0 1.962894 2.374268 -0.445527 13 1 0 3.928415 0.890990 -0.729613 14 16 0 -2.141109 -0.398526 -0.083651 15 1 0 -0.524071 2.500144 -0.454889 16 1 0 -0.443834 2.248963 1.349550 17 1 0 -0.959824 -0.989403 1.947169 18 8 0 -1.819982 1.182548 0.360363 19 8 0 -1.868872 -0.634315 -1.499869 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0084471 0.7742863 0.6485724 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.0713651088 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003809 -0.000942 -0.000183 Ang= -0.45 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.019900 0.006088 0.001437 Ang= 2.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.773633733133E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000494909 0.000368372 0.000041370 2 6 0.000619830 0.000254570 -0.000625657 3 6 0.001623494 -0.000015210 -0.000019721 4 6 -0.000522694 0.000096891 -0.000400623 5 6 0.000633848 0.000117131 0.000060382 6 6 0.000227848 -0.000571339 0.000034765 7 1 0.000004300 0.000449024 0.000487533 8 1 0.000021333 -0.000045597 -0.000053293 9 1 -0.000027876 0.000098751 0.000239764 10 6 -0.000464450 0.001143854 -0.000129329 11 6 0.000527875 -0.001385147 0.001901678 12 1 -0.000023457 -0.000061700 -0.000087838 13 1 -0.000081151 0.000051634 0.000043102 14 16 -0.002705402 -0.001776952 0.000871008 15 1 -0.000369546 0.000182843 -0.000943018 16 1 -0.000440583 0.000832507 -0.000058935 17 1 -0.000438150 0.000178009 0.000913260 18 8 0.001151656 0.000035325 -0.001103433 19 8 0.000758035 0.000047034 -0.001171013 ------------------------------------------------------------------- Cartesian Forces: Max 0.002705402 RMS 0.000746073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007941842 RMS 0.001684638 Search for a local minimum. Step number 46 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 41 42 43 44 46 ITU= 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 ITU= -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.01003 0.01171 0.01873 0.02002 Eigenvalues --- 0.02098 0.02117 0.02139 0.02173 0.02298 Eigenvalues --- 0.02945 0.04486 0.05557 0.07596 0.09808 Eigenvalues --- 0.11134 0.13705 0.14322 0.15245 0.15997 Eigenvalues --- 0.16001 0.16037 0.16047 0.17542 0.21965 Eigenvalues --- 0.22052 0.22536 0.23743 0.24726 0.24996 Eigenvalues --- 0.26002 0.28815 0.32535 0.33638 0.33677 Eigenvalues --- 0.33685 0.33716 0.35756 0.38174 0.39948 Eigenvalues --- 0.40888 0.41889 0.42213 0.44284 0.46492 Eigenvalues --- 0.48543 0.50924 0.60912 0.82691 1.49001 Eigenvalues --- 9.60669 RFO step: Lambda=-1.85231542D-04 EMin= 8.07058298D-04 Quartic linear search produced a step of 0.11489. Iteration 1 RMS(Cart)= 0.02818243 RMS(Int)= 0.00063450 Iteration 2 RMS(Cart)= 0.00152650 RMS(Int)= 0.00002417 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00002413 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63324 0.00063 -0.00006 0.00067 0.00062 2.63385 R2 2.64742 0.00020 0.00004 -0.00153 -0.00149 2.64592 R3 2.05774 0.00002 0.00000 0.00016 0.00016 2.05790 R4 2.65869 -0.00075 0.00007 -0.00095 -0.00088 2.65781 R5 2.05748 -0.00011 0.00000 -0.00085 -0.00085 2.05662 R6 2.65688 -0.00196 -0.00011 -0.00123 -0.00134 2.65554 R7 2.81293 -0.00121 0.00011 -0.00392 -0.00382 2.80911 R8 2.65697 -0.00089 0.00011 -0.00062 -0.00052 2.65645 R9 2.84037 -0.00219 0.00007 -0.00087 -0.00080 2.83957 R10 2.63380 0.00043 -0.00007 0.00022 0.00015 2.63395 R11 2.05931 -0.00005 0.00000 -0.00033 -0.00033 2.05898 R12 2.05629 0.00009 0.00000 0.00085 0.00086 2.05715 R13 2.08722 -0.00027 0.00000 0.00018 0.00018 2.08739 R14 2.09486 -0.00094 0.00005 -0.00300 -0.00294 2.09192 R15 2.10099 -0.00036 0.00000 -0.00282 -0.00282 2.09817 R16 2.09804 0.00037 0.00006 0.00351 0.00356 2.10160 R17 2.70532 -0.00092 -0.00010 0.00028 0.00018 2.70550 R18 3.16215 0.00011 0.00012 0.00141 0.00153 3.16368 R19 2.76145 -0.00128 0.00006 -0.00379 -0.00373 2.75772 A1 2.09480 0.00012 -0.00003 -0.00081 -0.00084 2.09395 A2 2.09558 -0.00011 0.00005 0.00040 0.00046 2.09604 A3 2.09279 -0.00001 -0.00002 0.00040 0.00038 2.09317 A4 2.10223 -0.00069 0.00003 -0.00067 -0.00066 2.10158 A5 2.09163 0.00031 0.00000 -0.00044 -0.00045 2.09118 A6 2.08933 0.00038 -0.00003 0.00111 0.00107 2.09040 A7 2.08707 0.00029 0.00003 0.00221 0.00224 2.08931 A8 2.09295 0.00241 -0.00034 -0.00523 -0.00557 2.08738 A9 2.10306 -0.00270 0.00032 0.00308 0.00339 2.10645 A10 2.08522 0.00133 -0.00007 -0.00210 -0.00218 2.08304 A11 2.14647 -0.00585 0.00054 0.00488 0.00540 2.15186 A12 2.05143 0.00452 -0.00047 -0.00267 -0.00315 2.04828 A13 2.10489 -0.00104 0.00005 0.00086 0.00091 2.10580 A14 2.09054 0.00055 -0.00005 -0.00050 -0.00056 2.08998 A15 2.08774 0.00049 0.00000 -0.00033 -0.00034 2.08740 A16 2.09211 -0.00001 -0.00001 0.00052 0.00051 2.09262 A17 2.09420 0.00005 -0.00003 -0.00016 -0.00019 2.09401 A18 2.09685 -0.00004 0.00004 -0.00036 -0.00032 2.09654 A19 1.96094 0.00022 -0.00012 -0.00284 -0.00298 1.95796 A20 1.93859 -0.00042 -0.00024 -0.00896 -0.00921 1.92938 A21 1.84966 0.00048 -0.00006 0.00545 0.00537 1.85503 A22 1.94096 0.00171 -0.00035 -0.00004 -0.00052 1.94044 A23 1.93250 0.00222 -0.00014 -0.00160 -0.00176 1.93074 A24 2.03273 -0.00794 0.00027 0.00484 0.00505 2.03778 A25 1.92524 -0.00125 0.00011 -0.01822 -0.01812 1.90712 A26 1.82306 0.00380 0.00053 0.01843 0.01889 1.84195 A27 1.80168 0.00148 -0.00039 -0.00428 -0.00465 1.79703 A28 1.95397 0.00120 -0.00015 0.00853 0.00838 1.96235 A29 2.15132 -0.00700 -0.00034 -0.01186 -0.01220 2.13913 D1 -0.00448 -0.00015 0.00008 -0.00273 -0.00265 -0.00714 D2 3.13778 -0.00042 0.00012 -0.01173 -0.01162 3.12616 D3 -3.14077 0.00004 0.00006 -0.00058 -0.00052 -3.14128 D4 0.00150 -0.00022 0.00010 -0.00957 -0.00948 -0.00798 D5 -0.00356 0.00016 0.00001 0.00526 0.00528 0.00172 D6 -3.13856 0.00014 0.00001 0.00495 0.00495 -3.13361 D7 3.13273 -0.00004 0.00004 0.00311 0.00314 3.13587 D8 -0.00227 -0.00005 0.00003 0.00279 0.00282 0.00055 D9 0.00754 -0.00013 -0.00012 -0.00495 -0.00508 0.00246 D10 3.13354 -0.00062 0.00021 0.00003 0.00021 3.13375 D11 -3.13472 0.00013 -0.00016 0.00404 0.00388 -3.13084 D12 -0.00873 -0.00035 0.00017 0.00901 0.00917 0.00045 D13 -0.00259 0.00041 0.00007 0.01003 0.01010 0.00751 D14 -3.13146 -0.00003 -0.00017 -0.00107 -0.00125 -3.13271 D15 -3.12849 0.00085 -0.00026 0.00511 0.00483 -3.12366 D16 0.02582 0.00041 -0.00049 -0.00600 -0.00652 0.01930 D17 -0.28018 -0.00016 -0.00183 -0.03359 -0.03542 -0.31560 D18 1.78833 0.00030 -0.00215 -0.03464 -0.03677 1.75155 D19 2.84567 -0.00062 -0.00149 -0.02858 -0.03009 2.81559 D20 -1.36901 -0.00016 -0.00182 -0.02963 -0.03144 -1.40045 D21 -0.00543 -0.00041 0.00002 -0.00759 -0.00756 -0.01300 D22 3.13047 -0.00019 0.00005 -0.00099 -0.00093 3.12954 D23 3.12413 -0.00006 0.00025 0.00297 0.00319 3.12731 D24 -0.02315 0.00016 0.00028 0.00957 0.00982 -0.01334 D25 -2.44206 0.00143 0.00415 0.03427 0.03843 -2.40364 D26 1.69410 0.00025 0.00435 0.05881 0.06314 1.75725 D27 -0.35658 0.00207 0.00478 0.06232 0.06712 -0.28946 D28 0.71202 0.00101 0.00391 0.02336 0.02728 0.73930 D29 -1.43500 -0.00016 0.00411 0.04790 0.05199 -1.38301 D30 2.79750 0.00165 0.00454 0.05142 0.05597 2.85347 D31 0.00854 0.00012 -0.00007 -0.00007 -0.00013 0.00841 D32 -3.13966 0.00014 -0.00006 0.00025 0.00019 -3.13946 D33 -3.12737 -0.00010 -0.00009 -0.00665 -0.00675 -3.13413 D34 0.00761 -0.00009 -0.00009 -0.00634 -0.00643 0.00118 D35 -0.18995 0.00059 -0.00657 -0.08464 -0.09129 -0.28123 D36 1.95802 0.00067 -0.00644 -0.06760 -0.07394 1.88408 D37 -2.31124 0.00133 -0.00626 -0.08231 -0.08860 -2.39984 D38 -1.15684 -0.00091 0.00395 0.03853 0.04249 -1.11435 Item Value Threshold Converged? Maximum Force 0.007942 0.000450 NO RMS Force 0.001685 0.000300 NO Maximum Displacement 0.101471 0.001800 NO RMS Displacement 0.028803 0.001200 NO Predicted change in Energy=-1.022764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305705 -2.807878 0.253329 2 6 0 -1.949403 -2.830189 -0.066913 3 6 0 -1.258398 -1.632138 -0.322427 4 6 0 -1.940772 -0.405763 -0.251005 5 6 0 -3.305777 -0.395335 0.084761 6 6 0 -3.986258 -1.586673 0.330535 7 1 0 0.656696 -2.632679 -0.356163 8 1 0 -3.835597 -3.738606 0.450487 9 1 0 -1.419613 -3.779777 -0.112085 10 6 0 0.190340 -1.676206 -0.652502 11 6 0 -1.285439 0.919609 -0.519031 12 1 0 -3.838484 0.552669 0.153034 13 1 0 -5.043826 -1.568663 0.587958 14 16 0 1.060917 -0.281375 0.177290 15 1 0 -1.607772 1.683178 0.219779 16 1 0 -1.527283 1.275940 -1.544387 17 1 0 0.342972 -1.581724 -1.744847 18 8 0 0.145851 0.946720 -0.498883 19 8 0 0.841801 -0.412763 1.614074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393775 0.000000 3 C 2.430088 1.406450 0.000000 4 C 2.808479 2.431421 1.405251 0.000000 5 C 2.418425 2.791285 2.426364 1.405734 0.000000 6 C 1.400163 2.419314 2.805289 2.432438 1.393824 7 H 4.012829 2.629530 2.160974 3.423018 4.571796 8 H 1.088995 2.156537 3.417098 3.897473 3.404692 9 H 2.153011 1.088317 2.163929 3.416852 3.879538 10 C 3.784646 2.500618 1.486517 2.513337 3.795658 11 C 4.309545 3.834872 2.559452 1.502634 2.485037 12 H 3.403997 3.880816 3.414131 2.164059 1.089564 13 H 2.160717 3.405255 3.893879 3.418354 2.156553 14 S 5.045432 3.951976 2.730110 3.034641 4.369161 15 H 4.801426 4.535349 3.377480 2.167072 2.687316 16 H 4.803346 4.384222 3.165817 2.161465 2.934335 17 H 4.336934 3.103080 2.142476 2.971520 4.250689 18 O 5.155198 4.340706 2.941693 2.498929 3.749065 19 O 4.978957 4.057152 3.106083 3.349818 4.420578 6 7 8 9 10 6 C 0.000000 7 H 4.808608 0.000000 8 H 2.160533 4.696217 0.000000 9 H 3.404891 2.384632 2.480960 0.000000 10 C 4.291661 1.104602 4.655990 2.703518 0.000000 11 C 3.781222 4.051810 5.398355 4.718881 2.988978 12 H 2.151773 5.532845 4.301573 4.969036 4.674206 13 H 1.088596 5.875325 2.487442 4.302791 5.380223 14 S 5.215483 2.444707 6.000244 4.298323 1.841742 15 H 4.044921 4.907764 5.866189 5.476259 3.908906 16 H 4.213839 4.632379 5.869710 5.255792 3.529993 17 H 4.800986 1.769568 5.189611 3.256386 1.106996 18 O 4.917351 3.618484 6.221375 4.994003 2.627798 19 O 5.131831 2.973907 5.856041 4.407993 2.675454 11 12 13 14 15 11 C 0.000000 12 H 2.665400 0.000000 13 H 4.641379 2.478318 0.000000 14 S 2.726282 4.969945 6.252491 0.000000 15 H 1.110305 2.501715 4.745154 3.314088 0.000000 16 H 1.112121 2.957365 5.000473 3.476806 1.812347 17 H 3.226610 5.063809 5.870242 2.429190 4.280741 18 O 1.431688 4.056500 5.868656 1.674149 2.033234 19 O 3.294010 4.997176 6.085197 1.459322 3.512469 16 17 18 19 16 H 0.000000 17 H 3.421152 0.000000 18 O 2.000210 2.825653 0.000000 19 O 4.294199 3.591330 2.607130 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.873556 -0.889646 -0.152904 2 6 0 1.653610 -1.430163 0.249814 3 6 0 0.529666 -0.602086 0.420519 4 6 0 0.638608 0.778169 0.180194 5 6 0 1.871228 1.309675 -0.237224 6 6 0 2.982927 0.484496 -0.398320 7 1 0 -0.794459 -2.290818 0.674851 8 1 0 3.740430 -1.535645 -0.283765 9 1 0 1.567839 -2.500706 0.425928 10 6 0 -0.765141 -1.199160 0.840889 11 6 0 -0.505763 1.737445 0.347869 12 1 0 1.960035 2.377213 -0.436283 13 1 0 3.933824 0.905587 -0.720061 14 16 0 -2.147242 -0.397743 -0.075376 15 1 0 -0.539446 2.471152 -0.484787 16 1 0 -0.421986 2.282134 1.313845 17 1 0 -0.930180 -1.045465 1.924670 18 8 0 -1.818528 1.169770 0.412093 19 8 0 -1.910513 -0.598763 -1.501269 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0195213 0.7688235 0.6448089 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.8736303160 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005017 -0.001976 -0.000396 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774280585405E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000095722 -0.000130500 0.000155900 2 6 -0.000306850 0.000118794 0.000293456 3 6 0.001354425 -0.000017204 0.000144576 4 6 -0.000264902 0.000083958 0.000689403 5 6 0.000006393 0.000189073 -0.000517910 6 6 -0.000382374 -0.000136762 0.000022233 7 1 0.000295640 0.000467600 0.000187111 8 1 0.000080630 -0.000021430 -0.000061450 9 1 0.000013092 -0.000106897 -0.000138550 10 6 0.000963176 0.001930569 0.001564900 11 6 -0.000073053 -0.000262504 -0.000699062 12 1 -0.000103858 0.000040363 0.000144191 13 1 0.000082064 0.000086722 -0.000047480 14 16 -0.001775635 -0.002860146 -0.002373707 15 1 0.000726764 0.000199609 0.000381548 16 1 0.000104827 0.000253471 0.000024537 17 1 0.000627296 0.000575526 0.000332894 18 8 -0.000881013 -0.000119014 0.000016537 19 8 -0.000370899 -0.000291228 -0.000119127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002860146 RMS 0.000735580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.012996016 RMS 0.002751481 Search for a local minimum. Step number 47 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 42 43 45 44 46 47 DE= -6.47D-05 DEPred=-1.02D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 6.2602D-01 6.4756D-01 Trust test= 6.32D-01 RLast= 2.16D-01 DXMaxT set to 6.26D-01 ITU= 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 ITU= 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.01025 0.01203 0.01890 0.02002 Eigenvalues --- 0.02099 0.02137 0.02158 0.02222 0.02299 Eigenvalues --- 0.02983 0.04801 0.05589 0.07635 0.09936 Eigenvalues --- 0.11122 0.14040 0.14338 0.15583 0.15974 Eigenvalues --- 0.16001 0.16021 0.16052 0.17620 0.21996 Eigenvalues --- 0.22326 0.22640 0.23946 0.24722 0.25477 Eigenvalues --- 0.25982 0.28804 0.32659 0.33643 0.33683 Eigenvalues --- 0.33685 0.33720 0.35880 0.38265 0.40260 Eigenvalues --- 0.40829 0.41963 0.42371 0.44751 0.47287 Eigenvalues --- 0.48544 0.50869 0.62696 0.83473 1.51219 Eigenvalues --- 3.11140 RFO step: Lambda=-2.09456627D-04 EMin= 1.99399220D-03 Quartic linear search produced a step of -0.25518. Iteration 1 RMS(Cart)= 0.00789202 RMS(Int)= 0.00003690 Iteration 2 RMS(Cart)= 0.00003960 RMS(Int)= 0.00000618 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000618 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63385 0.00084 -0.00016 0.00057 0.00041 2.63427 R2 2.64592 0.00117 0.00038 -0.00049 -0.00011 2.64582 R3 2.05790 -0.00003 -0.00004 0.00004 0.00000 2.05790 R4 2.65781 -0.00003 0.00022 -0.00047 -0.00025 2.65756 R5 2.05662 0.00011 0.00022 -0.00034 -0.00012 2.05650 R6 2.65554 -0.00233 0.00034 0.00003 0.00037 2.65591 R7 2.80911 0.00129 0.00097 -0.00029 0.00068 2.80980 R8 2.65645 -0.00051 0.00013 -0.00060 -0.00047 2.65598 R9 2.83957 -0.00321 0.00020 -0.00078 -0.00057 2.83900 R10 2.63395 0.00054 -0.00004 0.00034 0.00030 2.63424 R11 2.05898 0.00009 0.00009 -0.00013 -0.00005 2.05893 R12 2.05715 -0.00009 -0.00022 0.00024 0.00002 2.05717 R13 2.08739 -0.00023 -0.00005 0.00040 0.00036 2.08775 R14 2.09192 -0.00019 0.00075 -0.00137 -0.00062 2.09130 R15 2.09817 0.00018 0.00072 -0.00105 -0.00033 2.09785 R16 2.10160 0.00004 -0.00091 0.00184 0.00093 2.10254 R17 2.70550 -0.00312 -0.00004 -0.00145 -0.00149 2.70400 R18 3.16368 0.00013 -0.00039 0.00432 0.00393 3.16761 R19 2.75772 -0.00004 0.00095 -0.00086 0.00009 2.75781 A1 2.09395 0.00038 0.00022 -0.00002 0.00019 2.09414 A2 2.09604 -0.00028 -0.00012 -0.00022 -0.00033 2.09571 A3 2.09317 -0.00010 -0.00010 0.00024 0.00015 2.09332 A4 2.10158 -0.00082 0.00017 -0.00038 -0.00021 2.10137 A5 2.09118 0.00040 0.00011 -0.00028 -0.00016 2.09102 A6 2.09040 0.00042 -0.00027 0.00065 0.00038 2.09077 A7 2.08931 -0.00025 -0.00057 0.00038 -0.00019 2.08912 A8 2.08738 0.00460 0.00142 -0.00196 -0.00054 2.08684 A9 2.10645 -0.00436 -0.00087 0.00164 0.00077 2.10722 A10 2.08304 0.00248 0.00056 -0.00001 0.00055 2.08359 A11 2.15186 -0.00939 -0.00138 -0.00133 -0.00270 2.14916 A12 2.04828 0.00691 0.00080 0.00134 0.00215 2.05043 A13 2.10580 -0.00171 -0.00023 -0.00018 -0.00041 2.10539 A14 2.08998 0.00096 0.00014 0.00022 0.00036 2.09035 A15 2.08740 0.00075 0.00009 -0.00004 0.00005 2.08745 A16 2.09262 -0.00008 -0.00013 0.00021 0.00008 2.09270 A17 2.09401 0.00013 0.00005 0.00017 0.00022 2.09423 A18 2.09654 -0.00005 0.00008 -0.00037 -0.00029 2.09624 A19 1.95796 0.00066 0.00076 -0.00200 -0.00124 1.95672 A20 1.92938 0.00125 0.00235 -0.00297 -0.00062 1.92877 A21 1.85503 -0.00012 -0.00137 0.00275 0.00139 1.85641 A22 1.94044 0.00202 0.00013 0.00011 0.00027 1.94071 A23 1.93074 0.00465 0.00045 0.00174 0.00219 1.93293 A24 2.03778 -0.01300 -0.00129 -0.00166 -0.00293 2.03484 A25 1.90712 -0.00080 0.00462 -0.00919 -0.00457 1.90255 A26 1.84195 0.00588 -0.00482 0.00683 0.00202 1.84397 A27 1.79703 0.00154 0.00119 0.00165 0.00283 1.79986 A28 1.96235 -0.00007 -0.00214 0.00054 -0.00160 1.96075 A29 2.13913 -0.00917 0.00311 -0.00694 -0.00383 2.13530 D1 -0.00714 -0.00029 0.00068 0.00023 0.00091 -0.00622 D2 3.12616 -0.00064 0.00296 -0.00175 0.00122 3.12738 D3 -3.14128 0.00006 0.00013 -0.00052 -0.00039 3.14151 D4 -0.00798 -0.00029 0.00242 -0.00250 -0.00008 -0.00807 D5 0.00172 0.00029 -0.00135 0.00200 0.00065 0.00237 D6 -3.13361 0.00027 -0.00126 0.00206 0.00080 -3.13281 D7 3.13587 -0.00006 -0.00080 0.00275 0.00195 3.13782 D8 0.00055 -0.00008 -0.00072 0.00281 0.00209 0.00265 D9 0.00246 -0.00029 0.00130 -0.00312 -0.00182 0.00064 D10 3.13375 -0.00158 -0.00005 0.00334 0.00328 3.13703 D11 -3.13084 0.00006 -0.00099 -0.00114 -0.00213 -3.13297 D12 0.00045 -0.00124 -0.00234 0.00532 0.00298 0.00343 D13 0.00751 0.00087 -0.00258 0.00375 0.00117 0.00869 D14 -3.13271 0.00024 0.00032 0.00230 0.00262 -3.13009 D15 -3.12366 0.00213 -0.00123 -0.00276 -0.00399 -3.12765 D16 0.01930 0.00149 0.00166 -0.00421 -0.00254 0.01676 D17 -0.31560 0.00020 0.00904 -0.02097 -0.01193 -0.32753 D18 1.75155 0.00131 0.00938 -0.02078 -0.01140 1.74016 D19 2.81559 -0.00109 0.00768 -0.01445 -0.00677 2.80881 D20 -1.40045 0.00003 0.00802 -0.01426 -0.00624 -1.40669 D21 -0.01300 -0.00088 0.00193 -0.00154 0.00039 -0.01261 D22 3.12954 -0.00049 0.00024 -0.00024 -0.00001 3.12954 D23 3.12731 -0.00029 -0.00081 -0.00018 -0.00099 3.12632 D24 -0.01334 0.00010 -0.00251 0.00112 -0.00138 -0.01472 D25 -2.40364 0.00421 -0.00981 0.02144 0.01163 -2.39201 D26 1.75725 0.00066 -0.01611 0.03185 0.01574 1.77299 D27 -0.28946 0.00398 -0.01713 0.02950 0.01237 -0.27710 D28 0.73930 0.00358 -0.00696 0.02002 0.01306 0.75235 D29 -1.38301 0.00004 -0.01327 0.03043 0.01717 -1.36584 D30 2.85347 0.00335 -0.01428 0.02807 0.01379 2.86726 D31 0.00841 0.00028 0.00003 -0.00134 -0.00131 0.00710 D32 -3.13946 0.00030 -0.00005 -0.00140 -0.00145 -3.14091 D33 -3.13413 -0.00010 0.00172 -0.00264 -0.00091 -3.13504 D34 0.00118 -0.00008 0.00164 -0.00270 -0.00105 0.00013 D35 -0.28123 0.00381 0.02329 -0.03047 -0.00715 -0.28839 D36 1.88408 0.00235 0.01887 -0.02601 -0.00717 1.87690 D37 -2.39984 0.00433 0.02261 -0.03290 -0.01029 -2.41013 D38 -1.11435 0.00123 -0.01084 0.00822 -0.00262 -1.11697 Item Value Threshold Converged? Maximum Force 0.012996 0.000450 NO RMS Force 0.002751 0.000300 NO Maximum Displacement 0.028317 0.001800 NO RMS Displacement 0.007888 0.001200 NO Predicted change in Energy=-1.127757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.304485 -2.807385 0.252064 2 6 0 -1.947178 -2.827913 -0.064978 3 6 0 -1.257146 -1.628810 -0.317451 4 6 0 -1.942074 -0.403499 -0.248361 5 6 0 -3.307837 -0.394715 0.083304 6 6 0 -3.986972 -1.587239 0.327940 7 1 0 0.659947 -2.624870 -0.343114 8 1 0 -3.833641 -3.739100 0.446517 9 1 0 -1.416519 -3.776945 -0.110139 10 6 0 0.191833 -1.671809 -0.648244 11 6 0 -1.285439 0.920704 -0.517281 12 1 0 -3.842298 0.552406 0.149705 13 1 0 -5.045010 -1.570544 0.583556 14 16 0 1.054538 -0.296360 0.165983 15 1 0 -1.599200 1.682695 0.226572 16 1 0 -1.537077 1.285419 -1.537855 17 1 0 0.342745 -1.586170 -1.741225 18 8 0 0.145312 0.939467 -0.509134 19 8 0 0.844750 -0.416986 1.605148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393994 0.000000 3 C 2.430017 1.406320 0.000000 4 C 2.808070 2.431345 1.405449 0.000000 5 C 2.418567 2.791743 2.426711 1.405484 0.000000 6 C 1.400107 2.419590 2.805389 2.432071 1.393982 7 H 4.013012 2.629769 2.160564 3.422569 4.571512 8 H 1.088995 2.156532 3.416913 3.897065 3.404894 9 H 2.153056 1.088255 2.163992 3.416935 3.879946 10 C 3.784749 2.500429 1.486880 2.514373 3.796553 11 C 4.308954 3.833354 2.557489 1.502332 2.486186 12 H 3.404103 3.881253 3.414520 2.164039 1.089540 13 H 2.160807 3.405603 3.893985 3.417937 2.156524 14 S 5.031276 3.933497 2.711644 3.027019 4.364266 15 H 4.803068 4.533395 3.373281 2.166871 2.693621 16 H 4.804018 4.388286 3.171825 2.163160 2.930290 17 H 4.332073 3.097657 2.142102 2.974517 4.251496 18 O 5.149701 4.332314 2.932520 2.495745 3.749034 19 O 4.976042 4.049291 3.095621 3.346949 4.422724 6 7 8 9 10 6 C 0.000000 7 H 4.808414 0.000000 8 H 2.160573 4.696526 0.000000 9 H 3.404989 2.386056 2.480680 0.000000 10 C 4.292143 1.104790 4.655817 2.703322 0.000000 11 C 3.781859 4.047956 5.397778 4.717081 2.986738 12 H 2.151925 5.532464 4.301767 4.969426 4.675261 13 H 1.088606 5.875104 2.487736 4.302948 5.380716 14 S 5.206670 2.415955 5.985436 4.277480 1.816338 15 H 4.050210 4.897285 5.868301 5.473062 3.902024 16 H 4.211335 4.641625 5.870071 5.261220 3.539171 17 H 4.798739 1.770375 5.183003 3.248838 1.106669 18 O 4.915354 3.605122 6.215651 4.984281 2.615392 19 O 5.132864 2.950360 5.853734 4.398280 2.660575 11 12 13 14 15 11 C 0.000000 12 H 2.667966 0.000000 13 H 4.642470 2.478237 0.000000 14 S 2.724626 4.969876 6.245190 0.000000 15 H 1.110132 2.512956 4.752326 3.310990 0.000000 16 H 1.112614 2.949442 4.996249 3.481603 1.809666 17 H 3.230083 5.065936 5.867943 2.409917 4.281221 18 O 1.430897 4.060162 5.868012 1.676229 2.033955 19 O 3.291174 5.002645 6.087990 1.459369 3.504572 16 17 18 19 16 H 0.000000 17 H 3.438185 0.000000 18 O 2.002094 2.817067 0.000000 19 O 4.295318 3.580113 2.607560 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.868342 -0.895732 -0.147000 2 6 0 1.644367 -1.431568 0.250473 3 6 0 0.522696 -0.599246 0.414271 4 6 0 0.638676 0.780726 0.174455 5 6 0 1.875060 1.307628 -0.236783 6 6 0 2.984168 0.477745 -0.392856 7 1 0 -0.810285 -2.281787 0.659735 8 1 0 3.733530 -1.545115 -0.272148 9 1 0 1.554302 -2.501472 0.427937 10 6 0 -0.775301 -1.191267 0.833231 11 6 0 -0.504175 1.741836 0.339263 12 1 0 1.969163 2.374779 -0.435351 13 1 0 3.937900 0.895032 -0.711179 14 16 0 -2.137853 -0.399890 -0.070240 15 1 0 -0.541228 2.468860 -0.498863 16 1 0 -0.415687 2.298722 1.298407 17 1 0 -0.937113 -1.042756 1.917886 18 8 0 -1.814537 1.171917 0.414151 19 8 0 -1.911454 -0.598012 -1.498263 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0233378 0.7716949 0.6462048 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.1098396411 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000873 0.000270 0.000846 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774095913501E-01 A.U. after 16 cycles NFock= 15 Conv=0.48D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091259 -0.000095582 0.000109223 2 6 -0.000366320 0.000219814 0.000373852 3 6 -0.000267051 -0.000742806 -0.000356770 4 6 -0.000142021 -0.000177420 0.000373889 5 6 0.000054716 0.000137728 -0.000408355 6 6 -0.000307288 -0.000172559 0.000061585 7 1 0.000071136 -0.001078426 -0.000342052 8 1 0.000077890 -0.000013080 -0.000017152 9 1 0.000028872 -0.000129784 -0.000122840 10 6 -0.002203497 -0.003177794 -0.000405650 11 6 -0.000356574 0.000307923 -0.000748087 12 1 -0.000076963 0.000061078 0.000125551 13 1 0.000062973 0.000062004 -0.000081013 14 16 0.003939301 0.004689181 0.000859488 15 1 0.000727570 0.000206384 0.000612408 16 1 0.000333864 -0.000076927 0.000165042 17 1 0.000460430 0.000153817 -0.000717373 18 8 -0.001139567 0.000154855 -0.000044963 19 8 -0.000806214 -0.000328406 0.000563217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004689181 RMS 0.001037550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018186585 RMS 0.003617480 Search for a local minimum. Step number 48 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 38 42 43 45 44 46 48 47 DE= 1.85D-05 DEPred=-1.13D-04 R=-1.64D-01 Trust test=-1.64D-01 RLast= 4.41D-02 DXMaxT set to 3.13D-01 ITU= -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 ITU= 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53382. Iteration 1 RMS(Cart)= 0.00420674 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001154 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63427 -0.00086 -0.00022 0.00000 -0.00022 2.63405 R2 2.64582 -0.00138 0.00006 0.00000 0.00006 2.64588 R3 2.05790 -0.00003 0.00000 0.00000 0.00000 2.05790 R4 2.65756 0.00073 0.00013 0.00000 0.00013 2.65769 R5 2.05650 0.00013 0.00006 0.00000 0.00006 2.05657 R6 2.65591 0.00458 -0.00020 0.00000 -0.00020 2.65571 R7 2.80980 -0.00118 -0.00037 0.00000 -0.00037 2.80943 R8 2.65598 0.00107 0.00025 0.00000 0.00025 2.65623 R9 2.83900 0.00529 0.00030 0.00000 0.00030 2.83930 R10 2.63424 -0.00028 -0.00016 0.00000 -0.00016 2.63409 R11 2.05893 0.00010 0.00002 0.00000 0.00002 2.05896 R12 2.05717 -0.00008 -0.00001 0.00000 -0.00001 2.05716 R13 2.08775 0.00087 -0.00019 0.00000 -0.00019 2.08756 R14 2.09130 0.00078 0.00033 0.00000 0.00033 2.09163 R15 2.09785 0.00035 0.00018 0.00000 0.00018 2.09802 R16 2.10254 -0.00025 -0.00050 0.00000 -0.00050 2.10204 R17 2.70400 0.00206 0.00080 0.00000 0.00080 2.70480 R18 3.16761 -0.00094 -0.00210 0.00000 -0.00210 3.16552 R19 2.75781 0.00070 -0.00005 0.00000 -0.00005 2.75776 A1 2.09414 -0.00045 -0.00010 0.00000 -0.00010 2.09404 A2 2.09571 0.00015 0.00018 0.00000 0.00018 2.09588 A3 2.09332 0.00030 -0.00008 0.00000 -0.00008 2.09324 A4 2.10137 0.00168 0.00011 0.00000 0.00011 2.10148 A5 2.09102 -0.00085 0.00009 0.00000 0.00009 2.09110 A6 2.09077 -0.00083 -0.00020 0.00000 -0.00020 2.09057 A7 2.08912 -0.00052 0.00010 0.00000 0.00010 2.08922 A8 2.08684 -0.00562 0.00029 0.00000 0.00029 2.08713 A9 2.10722 0.00615 -0.00041 0.00000 -0.00041 2.10681 A10 2.08359 -0.00317 -0.00029 0.00000 -0.00029 2.08330 A11 2.14916 0.01321 0.00144 0.00000 0.00144 2.15060 A12 2.05043 -0.01004 -0.00115 0.00000 -0.00115 2.04929 A13 2.10539 0.00252 0.00022 0.00000 0.00022 2.10561 A14 2.09035 -0.00119 -0.00019 0.00000 -0.00019 2.09015 A15 2.08745 -0.00133 -0.00003 0.00000 -0.00003 2.08743 A16 2.09270 -0.00005 -0.00004 0.00000 -0.00004 2.09266 A17 2.09423 0.00009 -0.00012 0.00000 -0.00012 2.09411 A18 2.09624 -0.00005 0.00016 0.00000 0.00016 2.09640 A19 1.95672 -0.00050 0.00066 0.00000 0.00066 1.95738 A20 1.92877 0.00057 0.00033 0.00000 0.00033 1.92910 A21 1.85641 -0.00031 -0.00074 0.00000 -0.00074 1.85567 A22 1.94071 -0.00296 -0.00015 0.00000 -0.00015 1.94057 A23 1.93293 -0.00488 -0.00117 0.00000 -0.00117 1.93176 A24 2.03484 0.01819 0.00157 0.00000 0.00157 2.03641 A25 1.90255 0.00134 0.00244 0.00000 0.00244 1.90499 A26 1.84397 -0.00832 -0.00108 0.00000 -0.00108 1.84289 A27 1.79986 -0.00398 -0.00151 0.00000 -0.00151 1.79835 A28 1.96075 -0.00070 0.00085 0.00000 0.00085 1.96161 A29 2.13530 0.01289 0.00205 0.00000 0.00205 2.13734 D1 -0.00622 0.00025 -0.00049 0.00000 -0.00049 -0.00671 D2 3.12738 0.00058 -0.00065 0.00000 -0.00065 3.12673 D3 3.14151 -0.00008 0.00021 0.00000 0.00021 -3.14146 D4 -0.00807 0.00025 0.00004 0.00000 0.00004 -0.00802 D5 0.00237 -0.00022 -0.00035 0.00000 -0.00035 0.00202 D6 -3.13281 -0.00026 -0.00042 0.00000 -0.00042 -3.13323 D7 3.13782 0.00010 -0.00104 0.00000 -0.00104 3.13678 D8 0.00265 0.00006 -0.00112 0.00000 -0.00112 0.00153 D9 0.00064 0.00019 0.00097 0.00000 0.00097 0.00161 D10 3.13703 0.00107 -0.00175 0.00000 -0.00175 3.13528 D11 -3.13297 -0.00014 0.00114 0.00000 0.00114 -3.13183 D12 0.00343 0.00074 -0.00159 0.00000 -0.00159 0.00184 D13 0.00869 -0.00067 -0.00063 0.00000 -0.00063 0.00806 D14 -3.13009 0.00028 -0.00140 0.00000 -0.00140 -3.13149 D15 -3.12765 -0.00153 0.00213 0.00000 0.00213 -3.12552 D16 0.01676 -0.00058 0.00136 0.00000 0.00136 0.01812 D17 -0.32753 0.00013 0.00637 0.00000 0.00637 -0.32116 D18 1.74016 -0.00020 0.00608 0.00000 0.00608 1.74624 D19 2.80881 0.00100 0.00362 0.00000 0.00362 2.81243 D20 -1.40669 0.00067 0.00333 0.00000 0.00333 -1.40336 D21 -0.01261 0.00069 -0.00021 0.00000 -0.00021 -0.01282 D22 3.12954 0.00041 0.00000 0.00000 0.00000 3.12954 D23 3.12632 -0.00018 0.00053 0.00000 0.00053 3.12685 D24 -0.01472 -0.00046 0.00074 0.00000 0.00074 -0.01398 D25 -2.39201 -0.00351 -0.00621 0.00000 -0.00621 -2.39821 D26 1.77299 0.00014 -0.00840 0.00000 -0.00840 1.76458 D27 -0.27710 -0.00342 -0.00660 0.00000 -0.00660 -0.28370 D28 0.75235 -0.00258 -0.00697 0.00000 -0.00697 0.74538 D29 -1.36584 0.00107 -0.00916 0.00000 -0.00916 -1.37500 D30 2.86726 -0.00249 -0.00736 0.00000 -0.00736 2.85990 D31 0.00710 -0.00023 0.00070 0.00000 0.00070 0.00780 D32 -3.14091 -0.00019 0.00077 0.00000 0.00077 -3.14014 D33 -3.13504 0.00005 0.00049 0.00000 0.00049 -3.13455 D34 0.00013 0.00009 0.00056 0.00000 0.00056 0.00069 D35 -0.28839 -0.00279 0.00382 0.00000 0.00382 -0.28457 D36 1.87690 -0.00095 0.00383 0.00000 0.00383 1.88073 D37 -2.41013 -0.00430 0.00549 0.00000 0.00549 -2.40464 D38 -1.11697 0.00185 0.00140 0.00000 0.00140 -1.11557 Item Value Threshold Converged? Maximum Force 0.018187 0.000450 NO RMS Force 0.003617 0.000300 NO Maximum Displacement 0.015090 0.001800 NO RMS Displacement 0.004209 0.001200 NO Predicted change in Energy=-5.499023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.305136 -2.807648 0.252740 2 6 0 -1.948363 -2.829127 -0.066010 3 6 0 -1.257812 -1.630584 -0.320106 4 6 0 -1.941379 -0.404705 -0.249771 5 6 0 -3.306739 -0.395045 0.084083 6 6 0 -3.986592 -1.586937 0.329326 7 1 0 0.658215 -2.629045 -0.350074 8 1 0 -3.834685 -3.738837 0.448636 9 1 0 -1.418168 -3.778455 -0.111176 10 6 0 0.191038 -1.674152 -0.650514 11 6 0 -1.285441 0.920123 -0.518215 12 1 0 -3.840266 0.552547 0.151483 13 1 0 -5.044380 -1.569541 0.585905 14 16 0 1.057961 -0.288375 0.172011 15 1 0 -1.603784 1.682962 0.222955 16 1 0 -1.531866 1.280358 -1.541362 17 1 0 0.342866 -1.583791 -1.743165 18 8 0 0.145616 0.943340 -0.503658 19 8 0 0.843166 -0.414743 1.609919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393877 0.000000 3 C 2.430055 1.406389 0.000000 4 C 2.808288 2.431386 1.405343 0.000000 5 C 2.418492 2.791499 2.426526 1.405618 0.000000 6 C 1.400137 2.419442 2.805336 2.432267 1.393898 7 H 4.012908 2.629634 2.160783 3.422811 4.571664 8 H 1.088995 2.156535 3.417012 3.897283 3.404786 9 H 2.153032 1.088288 2.163959 3.416891 3.879728 10 C 3.784695 2.500530 1.486686 2.513821 3.796077 11 C 4.309271 3.834166 2.558538 1.502493 2.485573 12 H 3.404046 3.881020 3.414312 2.164050 1.089553 13 H 2.160759 3.405418 3.893929 3.418159 2.156540 14 S 5.038835 3.943356 2.721490 3.031084 4.366888 15 H 4.802193 4.534444 3.375529 2.166978 2.690251 16 H 4.803653 4.386114 3.168620 2.162255 2.932443 17 H 4.334671 3.100555 2.142302 2.972918 4.251067 18 O 5.152643 4.336795 2.937411 2.497445 3.749062 19 O 4.977584 4.053471 3.101189 3.348468 4.421570 6 7 8 9 10 6 C 0.000000 7 H 4.808514 0.000000 8 H 2.160552 4.696353 0.000000 9 H 3.404937 2.385284 2.480830 0.000000 10 C 4.291887 1.104689 4.655911 2.703428 0.000000 11 C 3.781520 4.050020 5.398088 4.718043 2.987936 12 H 2.151844 5.532669 4.301663 4.969218 4.674699 13 H 1.088600 5.875219 2.487579 4.302864 5.380454 14 S 5.211384 2.431277 5.993346 4.288597 1.829886 15 H 4.047385 4.902898 5.867176 5.474776 3.905708 16 H 4.212664 4.636707 5.869871 5.258322 3.534281 17 H 4.799941 1.769945 5.186535 3.252872 1.106843 18 O 4.916432 3.612240 6.218717 4.989470 2.622002 19 O 5.132302 2.962924 5.854953 4.403448 2.668509 11 12 13 14 15 11 C 0.000000 12 H 2.666597 0.000000 13 H 4.641889 2.478280 0.000000 14 S 2.725511 4.969929 6.249101 0.000000 15 H 1.110225 2.506950 4.748495 3.312650 0.000000 16 H 1.112351 2.953667 4.998495 3.479048 1.811099 17 H 3.228230 5.064803 5.869173 2.420199 4.280975 18 O 1.431319 4.058224 5.868371 1.675119 2.033570 19 O 3.292687 4.999723 6.086490 1.459344 3.508789 16 17 18 19 16 H 0.000000 17 H 3.429095 0.000000 18 O 2.001088 2.821644 0.000000 19 O 4.294731 3.586105 2.607331 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.871126 -0.892495 -0.150138 2 6 0 1.649293 -1.430822 0.250137 3 6 0 0.526406 -0.600758 0.417613 4 6 0 0.638638 0.779367 0.177514 5 6 0 1.873023 1.308719 -0.237024 6 6 0 2.983515 0.481338 -0.395770 7 1 0 -0.801859 -2.286608 0.667822 8 1 0 3.737218 -1.540078 -0.278329 9 1 0 1.561515 -2.501068 0.426888 10 6 0 -0.769894 -1.195469 0.837328 11 6 0 -0.505020 1.739506 0.343845 12 1 0 1.964306 2.376078 -0.435863 13 1 0 3.935740 0.900650 -0.715919 14 16 0 -2.142866 -0.398747 -0.072982 15 1 0 -0.540265 2.470097 -0.491376 16 1 0 -0.419043 2.289897 1.306654 17 1 0 -0.933424 -1.044176 1.921519 18 8 0 -1.816674 1.170778 0.413035 19 8 0 -1.910931 -0.598422 -1.499874 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0213020 0.7701620 0.6454595 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.9835098921 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000411 0.000128 0.000395 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000462 -0.000142 -0.000451 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.774811706874E-01 A.U. after 7 cycles NFock= 6 Conv=0.97D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000094170 -0.000113913 0.000134162 2 6 -0.000334022 0.000166671 0.000330446 3 6 0.000605148 -0.000351964 -0.000088894 4 6 -0.000207158 -0.000039327 0.000541696 5 6 0.000029340 0.000165580 -0.000467161 6 6 -0.000347244 -0.000153871 0.000040544 7 1 0.000189102 -0.000241774 -0.000062414 8 1 0.000079390 -0.000017495 -0.000040787 9 1 0.000020479 -0.000117517 -0.000131219 10 6 -0.000457618 -0.000378159 0.000687996 11 6 -0.000205275 0.000002492 -0.000722139 12 1 -0.000091297 0.000049972 0.000135480 13 1 0.000073201 0.000075219 -0.000063093 14 16 0.000826784 0.000577219 -0.000905073 15 1 0.000726733 0.000202914 0.000489112 16 1 0.000211630 0.000099846 0.000091241 17 1 0.000549968 0.000381199 -0.000151973 18 8 -0.001000660 0.000004719 -0.000012252 19 8 -0.000574332 -0.000311811 0.000194326 ------------------------------------------------------------------- Cartesian Forces: Max 0.001000660 RMS 0.000368326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001521431 RMS 0.000445092 Search for a local minimum. Step number 49 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 38 42 43 45 44 46 48 47 49 ITU= 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 ITU= -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01030 0.01201 0.01962 0.01999 Eigenvalues --- 0.02097 0.02138 0.02159 0.02253 0.02307 Eigenvalues --- 0.03021 0.04960 0.05624 0.07571 0.09992 Eigenvalues --- 0.11118 0.13635 0.14196 0.15636 0.15980 Eigenvalues --- 0.16001 0.16025 0.16056 0.18198 0.21995 Eigenvalues --- 0.22304 0.22538 0.23961 0.24883 0.25834 Eigenvalues --- 0.26133 0.28808 0.32868 0.33652 0.33685 Eigenvalues --- 0.33691 0.33744 0.35328 0.38489 0.40295 Eigenvalues --- 0.41534 0.41992 0.42353 0.44989 0.48472 Eigenvalues --- 0.48735 0.50787 0.64190 0.81470 1.53929 Eigenvalues --- 6.95474 RFO step: Lambda=-1.28804256D-04 EMin= 5.44377796D-04 Quartic linear search produced a step of 0.00000. Iteration 1 RMS(Cart)= 0.05247828 RMS(Int)= 0.00197532 Iteration 2 RMS(Cart)= 0.00412205 RMS(Int)= 0.00001867 Iteration 3 RMS(Cart)= 0.00001198 RMS(Int)= 0.00001534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63405 0.00007 0.00000 -0.00003 -0.00003 2.63401 R2 2.64588 0.00001 0.00000 -0.00016 -0.00016 2.64571 R3 2.05790 -0.00003 0.00000 -0.00006 -0.00006 2.05785 R4 2.65769 0.00031 0.00000 0.00053 0.00053 2.65822 R5 2.05657 0.00012 0.00000 -0.00030 -0.00030 2.05626 R6 2.65571 0.00082 0.00000 -0.00104 -0.00104 2.65468 R7 2.80943 0.00018 0.00000 0.00086 0.00086 2.81029 R8 2.65623 0.00020 0.00000 0.00075 0.00075 2.65698 R9 2.83930 0.00066 0.00000 0.00058 0.00058 2.83988 R10 2.63409 0.00017 0.00000 -0.00038 -0.00039 2.63370 R11 2.05896 0.00010 0.00000 -0.00005 -0.00005 2.05890 R12 2.05716 -0.00008 0.00000 0.00023 0.00023 2.05739 R13 2.08756 0.00027 0.00000 0.00072 0.00072 2.08828 R14 2.09163 0.00026 0.00000 -0.00090 -0.00090 2.09074 R15 2.09802 0.00026 0.00000 -0.00068 -0.00068 2.09734 R16 2.10204 -0.00010 0.00000 0.00281 0.00281 2.10485 R17 2.70480 -0.00075 0.00000 -0.00369 -0.00369 2.70111 R18 3.16552 -0.00034 0.00000 0.00617 0.00617 3.17169 R19 2.75776 0.00030 0.00000 0.00000 0.00000 2.75776 A1 2.09404 0.00000 0.00000 -0.00057 -0.00057 2.09347 A2 2.09588 -0.00009 0.00000 0.00026 0.00026 2.09615 A3 2.09324 0.00008 0.00000 0.00031 0.00031 2.09355 A4 2.10148 0.00032 0.00000 0.00054 0.00055 2.10203 A5 2.09110 -0.00017 0.00000 -0.00067 -0.00067 2.09043 A6 2.09057 -0.00015 0.00000 0.00012 0.00012 2.09069 A7 2.08922 -0.00038 0.00000 0.00011 0.00009 2.08931 A8 2.08713 -0.00004 0.00000 -0.00749 -0.00752 2.07961 A9 2.10681 0.00042 0.00000 0.00747 0.00744 2.11425 A10 2.08330 -0.00009 0.00000 -0.00076 -0.00076 2.08254 A11 2.15060 0.00088 0.00000 0.00647 0.00647 2.15707 A12 2.04929 -0.00080 0.00000 -0.00571 -0.00571 2.04358 A13 2.10561 0.00021 0.00000 0.00079 0.00079 2.10640 A14 2.09015 -0.00002 0.00000 -0.00035 -0.00035 2.08980 A15 2.08743 -0.00019 0.00000 -0.00044 -0.00044 2.08699 A16 2.09266 -0.00006 0.00000 -0.00011 -0.00011 2.09255 A17 2.09411 0.00011 0.00000 0.00018 0.00019 2.09430 A18 2.09640 -0.00005 0.00000 -0.00008 -0.00007 2.09632 A19 1.95738 0.00013 0.00000 -0.00382 -0.00383 1.95355 A20 1.92910 0.00094 0.00000 -0.00632 -0.00633 1.92276 A21 1.85567 -0.00021 0.00000 0.00315 0.00313 1.85881 A22 1.94057 -0.00026 0.00000 -0.00495 -0.00499 1.93558 A23 1.93176 0.00034 0.00000 0.00182 0.00181 1.93358 A24 2.03641 0.00120 0.00000 0.00204 0.00203 2.03844 A25 1.90499 0.00017 0.00000 -0.00959 -0.00959 1.89540 A26 1.84289 -0.00058 0.00000 0.01435 0.01435 1.85724 A27 1.79835 -0.00096 0.00000 -0.00409 -0.00408 1.79427 A28 1.96161 -0.00036 0.00000 -0.00152 -0.00152 1.96009 A29 2.13734 0.00091 0.00000 -0.01280 -0.01280 2.12454 D1 -0.00671 -0.00004 0.00000 0.00165 0.00164 -0.00507 D2 3.12673 -0.00008 0.00000 0.00093 0.00091 3.12764 D3 -3.14146 0.00000 0.00000 -0.00039 -0.00039 3.14133 D4 -0.00802 -0.00004 0.00000 -0.00111 -0.00112 -0.00914 D5 0.00202 0.00006 0.00000 0.00191 0.00191 0.00393 D6 -3.13323 0.00003 0.00000 0.00176 0.00176 -3.13147 D7 3.13678 0.00001 0.00000 0.00395 0.00394 3.14073 D8 0.00153 -0.00002 0.00000 0.00380 0.00379 0.00532 D9 0.00161 -0.00007 0.00000 -0.00437 -0.00436 -0.00275 D10 3.13528 -0.00037 0.00000 0.00888 0.00882 -3.13908 D11 -3.13183 -0.00003 0.00000 -0.00364 -0.00363 -3.13546 D12 0.00184 -0.00033 0.00000 0.00960 0.00956 0.01139 D13 0.00806 0.00017 0.00000 0.00350 0.00350 0.01156 D14 -3.13149 0.00026 0.00000 0.00091 0.00092 -3.13057 D15 -3.12552 0.00048 0.00000 -0.00983 -0.00988 -3.13540 D16 0.01812 0.00056 0.00000 -0.01242 -0.01247 0.00565 D17 -0.32116 0.00017 0.00000 -0.05475 -0.05475 -0.37591 D18 1.74624 0.00062 0.00000 -0.05747 -0.05746 1.68878 D19 2.81243 -0.00013 0.00000 -0.04140 -0.04141 2.77102 D20 -1.40336 0.00032 0.00000 -0.04412 -0.04411 -1.44747 D21 -0.01282 -0.00016 0.00000 0.00003 0.00002 -0.01279 D22 3.12954 -0.00008 0.00000 0.00107 0.00107 3.13061 D23 3.12685 -0.00024 0.00000 0.00248 0.00246 3.12931 D24 -0.01398 -0.00016 0.00000 0.00352 0.00350 -0.01048 D25 -2.39821 0.00070 0.00000 0.09728 0.09729 -2.30092 D26 1.76458 0.00042 0.00000 0.11157 0.11156 1.87615 D27 -0.28370 0.00061 0.00000 0.11415 0.11415 -0.16955 D28 0.74538 0.00078 0.00000 0.09474 0.09475 0.84014 D29 -1.37500 0.00051 0.00000 0.10903 0.10903 -1.26598 D30 2.85990 0.00069 0.00000 0.11161 0.11161 2.97151 D31 0.00780 0.00005 0.00000 -0.00275 -0.00275 0.00505 D32 -3.14014 0.00008 0.00000 -0.00260 -0.00259 3.14045 D33 -3.13455 -0.00003 0.00000 -0.00379 -0.00380 -3.13835 D34 0.00069 0.00000 0.00000 -0.00363 -0.00364 -0.00295 D35 -0.28457 0.00084 0.00000 -0.14638 -0.14641 -0.43098 D36 1.88073 0.00086 0.00000 -0.14006 -0.14002 1.74072 D37 -2.40464 0.00043 0.00000 -0.14687 -0.14688 -2.55152 D38 -1.11557 0.00152 0.00000 0.07902 0.07902 -1.03656 Item Value Threshold Converged? Maximum Force 0.001521 0.000450 NO RMS Force 0.000445 0.000300 NO Maximum Displacement 0.177971 0.001800 NO RMS Displacement 0.054227 0.001200 NO Predicted change in Energy=-7.397792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315606 -2.811515 0.232485 2 6 0 -1.954622 -2.833788 -0.067639 3 6 0 -1.257308 -1.635206 -0.304031 4 6 0 -1.939312 -0.408738 -0.240064 5 6 0 -3.309736 -0.398550 0.074126 6 6 0 -3.995192 -1.589670 0.305990 7 1 0 0.656056 -2.634572 -0.279018 8 1 0 -3.850084 -3.742712 0.414277 9 1 0 -1.426406 -3.784109 -0.111213 10 6 0 0.193643 -1.692440 -0.625058 11 6 0 -1.284723 0.920649 -0.490369 12 1 0 -3.843032 0.549538 0.135663 13 1 0 -5.056130 -1.570767 0.549641 14 16 0 1.084448 -0.261665 0.119866 15 1 0 -1.543135 1.645982 0.308951 16 1 0 -1.606968 1.341727 -1.469901 17 1 0 0.343788 -1.652475 -1.720463 18 8 0 0.140699 0.927224 -0.596273 19 8 0 0.897869 -0.320564 1.566034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393861 0.000000 3 C 2.430667 1.406672 0.000000 4 C 2.809061 2.431220 1.404794 0.000000 5 C 2.418163 2.790487 2.425857 1.406016 0.000000 6 C 1.400052 2.418957 2.805389 2.432985 1.393693 7 H 4.008371 2.626786 2.158777 3.419326 4.566400 8 H 1.088965 2.156656 3.417607 3.898025 3.404571 9 H 2.152474 1.088128 2.164153 3.416549 3.878569 10 C 3.781870 2.495683 1.487143 2.519049 3.799562 11 C 4.309994 3.837090 2.562786 1.502801 2.481858 12 H 3.403561 3.879989 3.413562 2.164166 1.089524 13 H 2.160896 3.405233 3.894093 3.418845 2.156410 14 S 5.086737 3.985840 2.747749 3.048656 4.396553 15 H 4.797580 4.514363 3.350170 2.163388 2.712219 16 H 4.802810 4.418385 3.216154 2.164967 2.883054 17 H 4.306802 3.067575 2.137776 2.991824 4.259239 18 O 5.158590 4.337630 2.933577 2.497623 3.756675 19 O 5.073121 4.137860 3.141690 3.364426 4.464954 6 7 8 9 10 6 C 0.000000 7 H 4.802932 0.000000 8 H 2.160642 4.691901 0.000000 9 H 3.404157 2.384584 2.480337 0.000000 10 C 4.292289 1.105071 4.651405 2.695121 0.000000 11 C 3.779224 4.055969 5.398741 4.722138 3.005319 12 H 2.151366 5.527414 4.301289 4.968051 4.679734 13 H 1.088721 5.869193 2.488015 4.302385 5.380971 14 S 5.253663 2.444037 6.045989 4.331905 1.842705 15 H 4.059807 4.848225 5.862690 5.447573 3.877348 16 H 4.177378 4.727624 5.867983 5.305924 3.627965 17 H 4.789279 1.771945 5.149249 3.204237 1.106369 18 O 4.924878 3.612842 6.225421 4.988763 2.620356 19 O 5.209644 2.969398 5.964957 4.495726 2.679339 11 12 13 14 15 11 C 0.000000 12 H 2.659809 0.000000 13 H 4.638134 2.477636 0.000000 14 S 2.717208 4.993832 6.293263 0.000000 15 H 1.109863 2.553771 4.769334 3.252546 0.000000 16 H 1.113837 2.864504 4.945492 3.513110 1.805814 17 H 3.284227 5.081686 5.858256 2.422755 4.307995 18 O 1.429365 4.067983 5.878785 1.678384 2.042386 19 O 3.245476 5.027841 6.168158 1.459344 3.377286 16 17 18 19 16 H 0.000000 17 H 3.582384 0.000000 18 O 1.997343 2.821329 0.000000 19 O 4.272508 3.589158 2.608803 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.896458 -0.882644 -0.148141 2 6 0 1.671858 -1.434909 0.223618 3 6 0 0.538730 -0.616062 0.379299 4 6 0 0.644503 0.767706 0.161483 5 6 0 1.882633 1.311434 -0.223582 6 6 0 3.001902 0.494898 -0.374862 7 1 0 -0.781060 -2.315742 0.551240 8 1 0 3.770209 -1.521636 -0.266856 9 1 0 1.590066 -2.507675 0.386425 10 6 0 -0.752802 -1.234961 0.779925 11 6 0 -0.504453 1.723948 0.316115 12 1 0 1.969844 2.382321 -0.404294 13 1 0 3.955810 0.925738 -0.674445 14 16 0 -2.165879 -0.394383 -0.052063 15 1 0 -0.579002 2.398618 -0.561984 16 1 0 -0.380921 2.345448 1.232145 17 1 0 -0.898007 -1.141067 1.872698 18 8 0 -1.801045 1.149680 0.495420 19 8 0 -1.982185 -0.528721 -1.493553 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0465205 0.7591481 0.6370871 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5784052544 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009433 -0.003233 0.000217 Ang= -1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.775217567335E-01 A.U. after 15 cycles NFock= 14 Conv=0.70D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026192 -0.000196206 0.000048525 2 6 -0.000766415 0.000184653 0.000737268 3 6 0.001686335 0.000139989 -0.000241170 4 6 -0.000127862 -0.000344599 0.000192322 5 6 0.000018100 0.000192277 -0.000399187 6 6 -0.000465795 -0.000091577 0.000155989 7 1 0.000349572 0.000585017 0.000056110 8 1 0.000100239 0.000005997 0.000015804 9 1 0.000072471 -0.000179988 -0.000165216 10 6 0.001751775 0.002538547 0.002415368 11 6 -0.001112309 0.000792513 -0.001088172 12 1 -0.000094439 0.000070899 0.000166087 13 1 0.000117543 0.000057303 -0.000154018 14 16 -0.003106894 -0.003712112 -0.003212243 15 1 0.001138617 0.000226195 0.001053109 16 1 0.000786567 -0.000451067 0.000223054 17 1 0.000792228 0.000312082 -0.000332102 18 8 -0.000623289 0.000027774 0.000372921 19 8 -0.000542636 -0.000157697 0.000155551 ------------------------------------------------------------------- Cartesian Forces: Max 0.003712112 RMS 0.001047594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.017298468 RMS 0.003507568 Search for a local minimum. Step number 50 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 47 49 50 DE= -4.06D-05 DEPred=-7.40D-05 R= 5.49D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 5.2642D-01 1.1560D+00 Trust test= 5.49D-01 RLast= 3.85D-01 DXMaxT set to 5.26D-01 ITU= 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 ITU= 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.00995 0.01205 0.01750 0.02003 Eigenvalues --- 0.02084 0.02098 0.02139 0.02169 0.02295 Eigenvalues --- 0.02854 0.04140 0.05521 0.07542 0.09615 Eigenvalues --- 0.11158 0.13627 0.13742 0.15107 0.15976 Eigenvalues --- 0.16001 0.16014 0.16028 0.17286 0.21752 Eigenvalues --- 0.22013 0.22485 0.23672 0.24338 0.24887 Eigenvalues --- 0.25904 0.28824 0.32379 0.33632 0.33671 Eigenvalues --- 0.33685 0.33713 0.35296 0.37874 0.39845 Eigenvalues --- 0.40745 0.41838 0.42133 0.44143 0.46273 Eigenvalues --- 0.48537 0.50800 0.60660 0.80682 1.46975 Eigenvalues --- 8.71211 RFO step: Lambda=-1.68334485D-04 EMin= 1.25621496D-03 Quartic linear search produced a step of -0.28786. Iteration 1 RMS(Cart)= 0.00971736 RMS(Int)= 0.00008828 Iteration 2 RMS(Cart)= 0.00008724 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63401 0.00091 0.00001 -0.00065 -0.00064 2.63338 R2 2.64571 0.00140 0.00005 0.00096 0.00100 2.64672 R3 2.05785 -0.00005 0.00002 -0.00022 -0.00020 2.05764 R4 2.65822 0.00018 -0.00015 0.00141 0.00126 2.65948 R5 2.05626 0.00020 0.00009 0.00071 0.00080 2.05706 R6 2.65468 -0.00252 0.00030 0.00044 0.00074 2.65541 R7 2.81029 0.00223 -0.00025 0.00368 0.00343 2.81372 R8 2.65698 -0.00065 -0.00022 0.00100 0.00078 2.65777 R9 2.83988 -0.00399 -0.00017 0.00178 0.00161 2.84149 R10 2.63370 0.00057 0.00011 -0.00035 -0.00024 2.63346 R11 2.05890 0.00012 0.00002 0.00035 0.00037 2.05927 R12 2.05739 -0.00015 -0.00007 -0.00063 -0.00070 2.05669 R13 2.08828 -0.00033 -0.00021 0.00067 0.00046 2.08874 R14 2.09074 0.00045 0.00026 0.00221 0.00247 2.09320 R15 2.09734 0.00064 0.00020 0.00283 0.00303 2.10037 R16 2.10485 -0.00059 -0.00081 -0.00201 -0.00281 2.10203 R17 2.70111 -0.00408 0.00106 -0.00223 -0.00117 2.69994 R18 3.17169 -0.00062 -0.00178 0.00191 0.00014 3.17182 R19 2.75776 0.00023 0.00000 0.00336 0.00336 2.76112 A1 2.09347 0.00054 0.00016 0.00013 0.00029 2.09377 A2 2.09615 -0.00035 -0.00008 -0.00026 -0.00033 2.09582 A3 2.09355 -0.00019 -0.00009 0.00014 0.00005 2.09360 A4 2.10203 -0.00085 -0.00016 0.00178 0.00161 2.10364 A5 2.09043 0.00043 0.00019 -0.00048 -0.00030 2.09014 A6 2.09069 0.00042 -0.00003 -0.00124 -0.00128 2.08941 A7 2.08931 -0.00069 -0.00003 -0.00269 -0.00272 2.08659 A8 2.07961 0.00556 0.00216 -0.00178 0.00040 2.08001 A9 2.11425 -0.00487 -0.00214 0.00445 0.00231 2.11657 A10 2.08254 0.00321 0.00022 0.00152 0.00172 2.08426 A11 2.15707 -0.01173 -0.00186 0.00141 -0.00046 2.15661 A12 2.04358 0.00851 0.00164 -0.00292 -0.00128 2.04229 A13 2.10640 -0.00211 -0.00023 0.00021 -0.00003 2.10637 A14 2.08980 0.00114 0.00010 0.00007 0.00017 2.08996 A15 2.08699 0.00097 0.00013 -0.00027 -0.00015 2.08684 A16 2.09255 -0.00012 0.00003 -0.00084 -0.00082 2.09173 A17 2.09430 0.00013 -0.00005 0.00056 0.00051 2.09481 A18 2.09632 -0.00001 0.00002 0.00028 0.00031 2.09663 A19 1.95355 0.00080 0.00110 -0.00072 0.00039 1.95394 A20 1.92276 0.00133 0.00182 0.00263 0.00446 1.92722 A21 1.85881 -0.00034 -0.00090 -0.00239 -0.00329 1.85551 A22 1.93558 0.00269 0.00144 -0.00444 -0.00306 1.93252 A23 1.93358 0.00617 -0.00052 0.00491 0.00439 1.93797 A24 2.03844 -0.01730 -0.00059 -0.00272 -0.00334 2.03510 A25 1.89540 -0.00054 0.00276 0.01071 0.01346 1.90886 A26 1.85724 0.00720 -0.00413 -0.00685 -0.01104 1.84621 A27 1.79427 0.00242 0.00118 -0.00046 0.00073 1.79499 A28 1.96009 -0.00064 0.00044 -0.00965 -0.00921 1.95087 A29 2.12454 -0.01235 0.00369 -0.00145 0.00224 2.12677 D1 -0.00507 -0.00035 -0.00047 0.00344 0.00296 -0.00211 D2 3.12764 -0.00067 -0.00026 0.01085 0.01060 3.13824 D3 3.14133 0.00005 0.00011 0.00003 0.00014 3.14147 D4 -0.00914 -0.00027 0.00032 0.00745 0.00777 -0.00137 D5 0.00393 0.00026 -0.00055 -0.00421 -0.00476 -0.00082 D6 -3.13147 0.00027 -0.00051 -0.00445 -0.00496 -3.13643 D7 3.14073 -0.00014 -0.00114 -0.00080 -0.00194 3.13879 D8 0.00532 -0.00013 -0.00109 -0.00105 -0.00214 0.00318 D9 -0.00275 -0.00018 0.00126 0.00317 0.00442 0.00167 D10 -3.13908 -0.00168 -0.00254 0.00828 0.00576 -3.13332 D11 -3.13546 0.00014 0.00105 -0.00425 -0.00321 -3.13867 D12 0.01139 -0.00136 -0.00275 0.00086 -0.00188 0.00951 D13 0.01156 0.00083 -0.00101 -0.00890 -0.00991 0.00165 D14 -3.13057 -0.00011 -0.00026 -0.00216 -0.00242 -3.13299 D15 -3.13540 0.00239 0.00284 -0.01414 -0.01128 3.13651 D16 0.00565 0.00144 0.00359 -0.00740 -0.00379 0.00187 D17 -0.37591 0.00027 0.01576 -0.01708 -0.00132 -0.37723 D18 1.68878 0.00123 0.01654 -0.01881 -0.00227 1.68651 D19 2.77102 -0.00126 0.01192 -0.01187 0.00005 2.77107 D20 -1.44747 -0.00030 0.01270 -0.01360 -0.00090 -1.44837 D21 -0.01279 -0.00092 -0.00001 0.00819 0.00819 -0.00460 D22 3.13061 -0.00057 -0.00031 0.00298 0.00268 3.13329 D23 3.12931 -0.00003 -0.00071 0.00188 0.00118 3.13049 D24 -0.01048 0.00032 -0.00101 -0.00332 -0.00433 -0.01480 D25 -2.30092 0.00546 -0.02801 0.05792 0.02991 -2.27102 D26 1.87615 0.00022 -0.03211 0.04409 0.01197 1.88811 D27 -0.16955 0.00421 -0.03286 0.04281 0.00997 -0.15958 D28 0.84014 0.00454 -0.02728 0.06452 0.03723 0.87737 D29 -1.26598 -0.00070 -0.03138 0.05069 0.01929 -1.24668 D30 2.97151 0.00328 -0.03213 0.04941 0.01729 2.98881 D31 0.00505 0.00036 0.00079 -0.00165 -0.00085 0.00420 D32 3.14045 0.00035 0.00075 -0.00140 -0.00066 3.13980 D33 -3.13835 0.00001 0.00109 0.00355 0.00465 -3.13370 D34 -0.00295 0.00000 0.00105 0.00379 0.00484 0.00190 D35 -0.43098 0.00531 0.04215 -0.04864 -0.00652 -0.43750 D36 1.74072 0.00256 0.04031 -0.06201 -0.02167 1.71904 D37 -2.55152 0.00573 0.04228 -0.05293 -0.01065 -2.56217 D38 -1.03656 0.00124 -0.02275 0.03244 0.00970 -1.02686 Item Value Threshold Converged? Maximum Force 0.017298 0.000450 NO RMS Force 0.003508 0.000300 NO Maximum Displacement 0.040812 0.001800 NO RMS Displacement 0.009720 0.001200 NO Predicted change in Energy=-8.641222D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.315428 -2.810965 0.236426 2 6 0 -1.954016 -2.832226 -0.060245 3 6 0 -1.255769 -1.634062 -0.299945 4 6 0 -1.940206 -0.408466 -0.236663 5 6 0 -3.313304 -0.398926 0.067564 6 6 0 -3.998478 -1.589899 0.300255 7 1 0 0.659603 -2.634088 -0.277599 8 1 0 -3.848499 -3.742393 0.420515 9 1 0 -1.425814 -3.782941 -0.105899 10 6 0 0.196144 -1.692601 -0.624772 11 6 0 -1.286857 0.922485 -0.487022 12 1 0 -3.847639 0.549016 0.125676 13 1 0 -5.060700 -1.571825 0.536615 14 16 0 1.085726 -0.263931 0.107190 15 1 0 -1.524070 1.637095 0.330548 16 1 0 -1.615201 1.351915 -1.459183 17 1 0 0.348633 -1.656614 -1.721312 18 8 0 0.137116 0.924344 -0.603694 19 8 0 0.893008 -0.317570 1.554550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393524 0.000000 3 C 2.432075 1.407338 0.000000 4 C 2.808389 2.430211 1.405185 0.000000 5 C 2.417943 2.790152 2.427772 1.406430 0.000000 6 C 1.400583 2.419330 2.807961 2.433218 1.393566 7 H 4.012029 2.630115 2.160833 3.422583 4.571551 8 H 1.088858 2.156061 3.418533 3.897247 3.404376 9 H 2.152339 1.088550 2.164313 3.415960 3.878694 10 C 3.784645 2.498124 1.488957 2.522622 3.803834 11 C 4.310119 3.837329 2.563571 1.503654 2.481972 12 H 3.403672 3.879842 3.415373 2.164801 1.089718 13 H 2.161378 3.405339 3.896307 3.418896 2.156176 14 S 5.086673 3.982989 2.743286 3.048834 4.401280 15 H 4.796150 4.506928 3.342152 2.163150 2.723216 16 H 4.805771 4.424800 3.223210 2.167747 2.877491 17 H 4.311683 3.073011 2.143571 3.000140 4.265166 18 O 5.155424 4.333588 2.928794 2.495268 3.755933 19 O 5.066103 4.127542 3.128825 3.353178 4.462153 6 7 8 9 10 6 C 0.000000 7 H 4.808530 0.000000 8 H 2.161061 4.694537 0.000000 9 H 3.404848 2.387113 2.479548 0.000000 10 C 4.296636 1.105315 4.653322 2.696201 0.000000 11 C 3.779520 4.059776 5.398770 4.722881 3.009476 12 H 2.151323 5.532632 4.301525 4.968372 4.684038 13 H 1.088351 5.874795 2.488830 4.302819 5.384962 14 S 5.257813 2.438706 6.045200 4.328588 1.835272 15 H 4.066584 4.835419 5.860883 5.438468 3.867642 16 H 4.174914 4.739103 5.871359 5.313567 3.639546 17 H 4.794638 1.771007 5.153039 3.206164 1.107676 18 O 4.923584 3.611340 6.221942 4.984886 2.617696 19 O 5.207563 2.962686 5.957964 4.488076 2.669415 11 12 13 14 15 11 C 0.000000 12 H 2.659414 0.000000 13 H 4.638029 2.477571 0.000000 14 S 2.718423 4.999932 6.298694 0.000000 15 H 1.111467 2.573881 4.779894 3.236484 0.000000 16 H 1.112347 2.853104 4.939932 3.515607 1.814599 17 H 3.293942 5.087717 5.862278 2.413771 4.308789 18 O 1.428746 4.068308 5.877794 1.678457 2.034788 19 O 3.233815 5.026568 6.168953 1.461119 3.340832 16 17 18 19 16 H 0.000000 17 H 3.602305 0.000000 18 O 1.996319 2.820488 0.000000 19 O 4.261558 3.580594 2.602257 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.895029 -0.885219 -0.148410 2 6 0 1.668303 -1.436377 0.216660 3 6 0 0.534730 -0.617175 0.373250 4 6 0 0.644604 0.766890 0.156831 5 6 0 1.886806 1.311478 -0.215193 6 6 0 3.005532 0.494117 -0.364862 7 1 0 -0.788229 -2.317105 0.544186 8 1 0 3.767414 -1.525839 -0.267417 9 1 0 1.585534 -2.509264 0.380989 10 6 0 -0.758528 -1.236452 0.774463 11 6 0 -0.503564 1.725835 0.308848 12 1 0 1.976246 2.383040 -0.391941 13 1 0 3.962023 0.924959 -0.654704 14 16 0 -2.166919 -0.394541 -0.047634 15 1 0 -0.590366 2.380401 -0.585226 16 1 0 -0.379798 2.356188 1.216952 17 1 0 -0.906789 -1.147283 1.868544 18 8 0 -1.797663 1.149952 0.495880 19 8 0 -1.976436 -0.521330 -1.490725 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0506141 0.7599401 0.6370604 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6608876495 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000558 0.000353 0.000465 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776300686823E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000238813 0.000168114 -0.000080395 2 6 -0.000022514 0.000252157 0.000058353 3 6 0.001526874 0.000010666 -0.000354184 4 6 -0.000145396 -0.000287405 -0.001087461 5 6 0.000480563 0.000147648 0.000188100 6 6 0.000034774 -0.000352173 0.000174502 7 1 0.000087718 0.000426806 0.000161021 8 1 0.000043564 -0.000009843 0.000045223 9 1 0.000032156 -0.000014848 0.000129360 10 6 0.000380961 0.001377401 0.001078993 11 6 -0.000415904 0.000103564 0.001392225 12 1 -0.000005890 -0.000010939 -0.000020449 13 1 -0.000014126 0.000018863 -0.000089188 14 16 -0.003078268 -0.002115450 -0.000412761 15 1 0.000045638 0.000228557 0.000054645 16 1 0.000435520 -0.000161434 0.000238313 17 1 -0.000014384 -0.000034674 -0.000042500 18 8 0.000621342 0.000189853 -0.000953234 19 8 0.000246186 0.000063137 -0.000480562 ------------------------------------------------------------------- Cartesian Forces: Max 0.003078268 RMS 0.000675412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010308379 RMS 0.002015241 Search for a local minimum. Step number 51 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 47 49 50 51 DE= -1.08D-04 DEPred=-8.64D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 8.8532D-01 2.1540D-01 Trust test= 1.25D+00 RLast= 7.18D-02 DXMaxT set to 5.26D-01 ITU= 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 ITU= 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00054 0.01028 0.01240 0.01931 0.02004 Eigenvalues --- 0.02097 0.02138 0.02156 0.02248 0.02299 Eigenvalues --- 0.03213 0.04752 0.05583 0.07619 0.10060 Eigenvalues --- 0.11120 0.13557 0.13849 0.15511 0.15975 Eigenvalues --- 0.16001 0.16018 0.16028 0.17646 0.21987 Eigenvalues --- 0.22109 0.22553 0.24063 0.24685 0.25264 Eigenvalues --- 0.26178 0.28818 0.32652 0.33637 0.33672 Eigenvalues --- 0.33686 0.33714 0.35771 0.38394 0.40186 Eigenvalues --- 0.41533 0.41981 0.42109 0.44787 0.47018 Eigenvalues --- 0.48529 0.50763 0.66441 0.85099 1.42640 Eigenvalues --- 8.23397 RFO step: Lambda=-6.92392062D-05 EMin= 5.40495150D-04 Quartic linear search produced a step of 0.19880. Iteration 1 RMS(Cart)= 0.02435158 RMS(Int)= 0.00041451 Iteration 2 RMS(Cart)= 0.00080215 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63338 0.00053 -0.00013 0.00008 -0.00004 2.63334 R2 2.64672 0.00041 0.00020 -0.00048 -0.00028 2.64643 R3 2.05764 -0.00001 -0.00004 -0.00007 -0.00011 2.05753 R4 2.65948 -0.00028 0.00025 0.00025 0.00050 2.65998 R5 2.05706 0.00002 0.00016 0.00030 0.00046 2.05752 R6 2.65541 -0.00147 0.00015 0.00029 0.00044 2.65585 R7 2.81372 0.00011 0.00068 -0.00070 -0.00002 2.81370 R8 2.65777 -0.00077 0.00016 -0.00024 -0.00008 2.65768 R9 2.84149 -0.00240 0.00032 0.00126 0.00158 2.84307 R10 2.63346 0.00035 -0.00005 0.00031 0.00026 2.63372 R11 2.05927 -0.00001 0.00007 0.00019 0.00026 2.05953 R12 2.05669 -0.00001 -0.00014 -0.00010 -0.00024 2.05645 R13 2.08874 -0.00028 0.00009 0.00075 0.00084 2.08958 R14 2.09320 0.00004 0.00049 0.00035 0.00084 2.09405 R15 2.10037 0.00018 0.00060 0.00133 0.00193 2.10230 R16 2.10203 -0.00040 -0.00056 -0.00101 -0.00157 2.10046 R17 2.69994 -0.00205 -0.00023 -0.00122 -0.00145 2.69849 R18 3.17182 -0.00053 0.00003 0.00160 0.00162 3.17345 R19 2.76112 -0.00051 0.00067 0.00069 0.00136 2.76247 A1 2.09377 0.00024 0.00006 -0.00039 -0.00034 2.09343 A2 2.09582 -0.00016 -0.00007 -0.00032 -0.00039 2.09543 A3 2.09360 -0.00008 0.00001 0.00071 0.00072 2.09432 A4 2.10364 -0.00050 0.00032 0.00148 0.00180 2.10544 A5 2.09014 0.00024 -0.00006 -0.00088 -0.00094 2.08919 A6 2.08941 0.00026 -0.00026 -0.00060 -0.00086 2.08855 A7 2.08659 -0.00026 -0.00054 -0.00153 -0.00207 2.08452 A8 2.08001 0.00268 0.00008 -0.00263 -0.00255 2.07746 A9 2.11657 -0.00242 0.00046 0.00415 0.00461 2.12118 A10 2.08426 0.00167 0.00034 0.00029 0.00062 2.08488 A11 2.15661 -0.00628 -0.00009 0.00273 0.00263 2.15925 A12 2.04229 0.00462 -0.00025 -0.00298 -0.00324 2.03906 A13 2.10637 -0.00110 -0.00001 0.00077 0.00076 2.10713 A14 2.08996 0.00056 0.00003 -0.00014 -0.00011 2.08985 A15 2.08684 0.00055 -0.00003 -0.00062 -0.00065 2.08619 A16 2.09173 -0.00005 -0.00016 -0.00061 -0.00078 2.09096 A17 2.09481 0.00005 0.00010 0.00076 0.00086 2.09567 A18 2.09663 0.00000 0.00006 -0.00015 -0.00008 2.09655 A19 1.95394 0.00033 0.00008 -0.00105 -0.00098 1.95296 A20 1.92722 -0.00001 0.00089 -0.00140 -0.00052 1.92670 A21 1.85551 0.00005 -0.00065 0.00086 0.00020 1.85572 A22 1.93252 0.00188 -0.00061 -0.00110 -0.00172 1.93080 A23 1.93797 0.00318 0.00087 0.00367 0.00454 1.94251 A24 2.03510 -0.01031 -0.00066 -0.00106 -0.00173 2.03337 A25 1.90886 -0.00065 0.00268 -0.00002 0.00265 1.91152 A26 1.84621 0.00437 -0.00219 0.00286 0.00065 1.84686 A27 1.79499 0.00177 0.00014 -0.00453 -0.00438 1.79061 A28 1.95087 0.00024 -0.00183 -0.00380 -0.00563 1.94524 A29 2.12677 -0.00897 0.00044 -0.00904 -0.00860 2.11818 D1 -0.00211 -0.00020 0.00059 -0.00066 -0.00007 -0.00217 D2 3.13824 -0.00041 0.00211 -0.00071 0.00140 3.13964 D3 3.14147 0.00004 0.00003 -0.00031 -0.00028 3.14119 D4 -0.00137 -0.00017 0.00155 -0.00036 0.00118 -0.00019 D5 -0.00082 0.00012 -0.00095 -0.00073 -0.00168 -0.00250 D6 -3.13643 0.00014 -0.00099 -0.00120 -0.00218 -3.13861 D7 3.13879 -0.00012 -0.00039 -0.00108 -0.00146 3.13732 D8 0.00318 -0.00010 -0.00042 -0.00154 -0.00197 0.00121 D9 0.00167 -0.00004 0.00088 0.00173 0.00261 0.00428 D10 -3.13332 -0.00073 0.00114 0.00198 0.00312 -3.13020 D11 -3.13867 0.00017 -0.00064 0.00179 0.00115 -3.13753 D12 0.00951 -0.00052 -0.00037 0.00203 0.00166 0.01117 D13 0.00165 0.00036 -0.00197 -0.00142 -0.00339 -0.00173 D14 -3.13299 -0.00034 -0.00048 -0.00839 -0.00888 3.14131 D15 3.13651 0.00109 -0.00224 -0.00170 -0.00394 3.13257 D16 0.00187 0.00039 -0.00075 -0.00867 -0.00943 -0.00757 D17 -0.37723 0.00004 -0.00026 -0.02124 -0.02150 -0.39873 D18 1.68651 0.00030 -0.00045 -0.02176 -0.02221 1.66430 D19 2.77107 -0.00067 0.00001 -0.02096 -0.02095 2.75012 D20 -1.44837 -0.00041 -0.00018 -0.02148 -0.02166 -1.47003 D21 -0.00460 -0.00044 0.00163 0.00004 0.00168 -0.00293 D22 3.13329 -0.00027 0.00053 -0.00001 0.00053 3.13382 D23 3.13049 0.00017 0.00024 0.00659 0.00682 3.13731 D24 -0.01480 0.00034 -0.00086 0.00654 0.00567 -0.00913 D25 -2.27102 0.00248 0.00595 0.04884 0.05479 -2.21623 D26 1.88811 -0.00016 0.00238 0.04711 0.04949 1.93760 D27 -0.15958 0.00222 0.00198 0.05100 0.05298 -0.10660 D28 0.87737 0.00181 0.00740 0.04201 0.04941 0.92678 D29 -1.24668 -0.00083 0.00384 0.04028 0.04411 -1.20257 D30 2.98881 0.00155 0.00344 0.04417 0.04761 3.03641 D31 0.00420 0.00020 -0.00017 0.00104 0.00087 0.00506 D32 3.13980 0.00018 -0.00013 0.00150 0.00137 3.14117 D33 -3.13370 0.00002 0.00092 0.00109 0.00201 -3.13169 D34 0.00190 0.00001 0.00096 0.00156 0.00252 0.00442 D35 -0.43750 0.00194 -0.00130 -0.05924 -0.06054 -0.49804 D36 1.71904 0.00091 -0.00431 -0.05913 -0.06343 1.65561 D37 -2.56217 0.00260 -0.00212 -0.05995 -0.06207 -2.62424 D38 -1.02686 -0.00042 0.00193 0.02917 0.03109 -0.99577 Item Value Threshold Converged? Maximum Force 0.010308 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.082248 0.001800 NO RMS Displacement 0.024616 0.001200 NO Predicted change in Energy=-3.947180D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.319021 -2.812143 0.230814 2 6 0 -1.956014 -2.832982 -0.058360 3 6 0 -1.255005 -1.635845 -0.296672 4 6 0 -1.940362 -0.410366 -0.236010 5 6 0 -3.315285 -0.400824 0.059655 6 6 0 -4.002739 -1.591332 0.288801 7 1 0 0.660079 -2.634689 -0.247482 8 1 0 -3.852138 -3.743802 0.413235 9 1 0 -1.427974 -3.784219 -0.100644 10 6 0 0.197651 -1.700671 -0.616903 11 6 0 -1.287573 0.924180 -0.473377 12 1 0 -3.849802 0.547340 0.115050 13 1 0 -5.066560 -1.572429 0.517188 14 16 0 1.091686 -0.254029 0.080056 15 1 0 -1.490211 1.615842 0.374072 16 1 0 -1.642065 1.384133 -1.421135 17 1 0 0.352026 -1.689483 -1.714162 18 8 0 0.130514 0.919090 -0.641083 19 8 0 0.907039 -0.279424 1.529963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393501 0.000000 3 C 2.433532 1.407601 0.000000 4 C 2.808409 2.429171 1.405416 0.000000 5 C 2.417389 2.788717 2.428374 1.406386 0.000000 6 C 1.400432 2.418946 2.809769 2.433826 1.393704 7 H 4.011670 2.630404 2.160476 3.421993 4.570340 8 H 1.088797 2.155755 3.419436 3.897204 3.404223 9 H 2.151943 1.088791 2.164222 3.415224 3.877500 10 C 3.784306 2.496471 1.488946 2.526077 3.806317 11 C 4.310774 3.838661 2.566323 1.504490 2.480196 12 H 3.403124 3.878541 3.415959 2.164810 1.089858 13 H 2.161664 3.405253 3.897991 3.419183 2.156144 14 S 5.101079 3.994825 2.749236 3.052483 4.409462 15 H 4.792924 4.493997 3.328467 2.163413 2.738009 16 H 4.811429 4.442947 3.245690 2.171113 2.859803 17 H 4.303474 3.062077 2.143527 3.012660 4.272733 18 O 5.155734 4.332575 2.926769 2.494006 3.755893 19 O 5.095296 4.152168 3.138616 3.353132 4.472646 6 7 8 9 10 6 C 0.000000 7 H 4.808124 0.000000 8 H 2.161316 4.693269 0.000000 9 H 3.404385 2.388084 2.478362 0.000000 10 C 4.298317 1.105758 4.651489 2.692648 0.000000 11 C 3.779000 4.063240 5.399363 4.725216 3.019326 12 H 2.151162 5.531343 4.301490 4.967311 4.687342 13 H 1.088225 5.874309 2.490078 4.302679 5.386513 14 S 5.271159 2.441538 6.060603 4.340919 1.837885 15 H 4.075050 4.803862 5.857134 5.421245 3.850996 16 H 4.165340 4.777893 5.877504 5.338670 3.680674 17 H 4.794317 1.771853 5.140140 3.187438 1.108122 18 O 4.924498 3.614513 6.222191 4.984183 2.620733 19 O 5.231396 2.961008 5.991557 4.516055 2.670619 11 12 13 14 15 11 C 0.000000 12 H 2.655799 0.000000 13 H 4.636271 2.477021 0.000000 14 S 2.712073 5.006168 6.312943 0.000000 15 H 1.112488 2.603163 4.793310 3.201415 0.000000 16 H 1.111516 2.816769 4.921943 3.522860 1.816457 17 H 3.325518 5.099485 5.861203 2.413885 4.322007 18 O 1.427978 4.068519 5.878676 1.679316 2.035375 19 O 3.205987 5.031208 6.195277 1.461838 3.267251 16 17 18 19 16 H 0.000000 17 H 3.675512 0.000000 18 O 1.991678 2.829350 0.000000 19 O 4.239615 3.580594 2.598628 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.903674 -0.880022 -0.148996 2 6 0 1.675716 -1.437119 0.202584 3 6 0 0.537658 -0.623727 0.359295 4 6 0 0.645593 0.762257 0.152914 5 6 0 1.889093 1.313446 -0.204605 6 6 0 3.012085 0.501341 -0.352205 7 1 0 -0.781862 -2.329347 0.491141 8 1 0 3.778073 -1.517904 -0.267363 9 1 0 1.595507 -2.511797 0.357824 10 6 0 -0.753164 -1.254689 0.749965 11 6 0 -0.506338 1.719726 0.293612 12 1 0 1.976445 2.386684 -0.372891 13 1 0 3.969388 0.938255 -0.629532 14 16 0 -2.172983 -0.393943 -0.038105 15 1 0 -0.614236 2.340458 -0.623273 16 1 0 -0.375595 2.381582 1.176970 17 1 0 -0.895796 -1.194663 1.847229 18 8 0 -1.791144 1.141227 0.525416 19 8 0 -1.997618 -0.490909 -1.486143 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0611211 0.7570803 0.6345729 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5811780467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004125 -0.000938 -0.000165 Ang= -0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776778946287E-01 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000179101 0.000196431 -0.000099399 2 6 0.000175593 0.000066702 -0.000153433 3 6 0.001138798 0.000209881 -0.000068931 4 6 0.000138699 0.000031418 -0.001317238 5 6 0.000329127 0.000088580 0.000287629 6 6 0.000179666 -0.000214100 0.000108861 7 1 0.000045050 0.000754425 0.000152230 8 1 -0.000006244 -0.000001039 0.000047549 9 1 -0.000000859 0.000046629 0.000155600 10 6 0.000980921 0.002326362 0.001077465 11 6 -0.000248204 0.000078594 0.002153884 12 1 0.000033390 -0.000049999 -0.000075721 13 1 -0.000039612 -0.000014521 -0.000038813 14 16 -0.003648177 -0.003232025 -0.000212321 15 1 -0.000343274 -0.000005437 -0.000287433 16 1 0.000012420 -0.000132421 0.000047275 17 1 -0.000118829 -0.000093563 0.000162474 18 8 0.001105938 -0.000143639 -0.001217642 19 8 0.000444700 0.000087723 -0.000722036 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648177 RMS 0.000877898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014602886 RMS 0.002837712 Search for a local minimum. Step number 52 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 50 51 52 DE= -4.78D-05 DEPred=-3.95D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 8.8532D-01 5.1828D-01 Trust test= 1.21D+00 RLast= 1.73D-01 DXMaxT set to 5.26D-01 ITU= 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 ITU= -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00857 0.01244 0.01564 0.02006 Eigenvalues --- 0.02050 0.02132 0.02142 0.02202 0.02283 Eigenvalues --- 0.02619 0.03598 0.05611 0.07635 0.09299 Eigenvalues --- 0.10870 0.12941 0.13903 0.15405 0.15908 Eigenvalues --- 0.15997 0.16001 0.16027 0.16798 0.21399 Eigenvalues --- 0.21999 0.22600 0.23742 0.24344 0.25158 Eigenvalues --- 0.26043 0.28693 0.32478 0.33606 0.33665 Eigenvalues --- 0.33686 0.33708 0.35908 0.38255 0.39761 Eigenvalues --- 0.41439 0.41697 0.42137 0.44620 0.46558 Eigenvalues --- 0.48514 0.50637 0.66188 0.84202 1.26511 Eigenvalues --- 6.47735 RFO step: Lambda=-3.83002235D-04 EMin= 1.55113161D-03 Quartic linear search produced a step of 0.13808. Iteration 1 RMS(Cart)= 0.02823050 RMS(Int)= 0.00047488 Iteration 2 RMS(Cart)= 0.00054706 RMS(Int)= 0.00010064 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00010064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63334 0.00075 -0.00001 -0.00041 -0.00041 2.63292 R2 2.64643 0.00081 -0.00004 -0.00041 -0.00045 2.64598 R3 2.05753 0.00001 -0.00002 -0.00050 -0.00051 2.05702 R4 2.65998 -0.00049 0.00007 0.00170 0.00178 2.66176 R5 2.05752 -0.00005 0.00006 0.00297 0.00304 2.06055 R6 2.65585 -0.00293 0.00006 0.00443 0.00449 2.66035 R7 2.81370 0.00046 0.00000 -0.00065 -0.00065 2.81305 R8 2.65768 -0.00101 -0.00001 -0.00130 -0.00131 2.65638 R9 2.84307 -0.00409 0.00022 0.00639 0.00661 2.84968 R10 2.63372 0.00037 0.00004 0.00180 0.00184 2.63555 R11 2.05953 -0.00006 0.00004 0.00145 0.00149 2.06102 R12 2.05645 0.00003 -0.00003 -0.00185 -0.00188 2.05457 R13 2.08958 -0.00057 0.00012 0.00241 0.00252 2.09210 R14 2.09405 -0.00018 0.00012 0.00673 0.00685 2.10090 R15 2.10230 -0.00016 0.00027 0.01090 0.01117 2.11346 R16 2.10046 -0.00010 -0.00022 -0.01341 -0.01363 2.08683 R17 2.69849 -0.00182 -0.00020 -0.00022 -0.00042 2.69807 R18 3.17345 -0.00004 0.00022 -0.00535 -0.00512 3.16832 R19 2.76247 -0.00077 0.00019 0.00776 0.00794 2.77042 A1 2.09343 0.00035 -0.00005 -0.00031 -0.00039 2.09304 A2 2.09543 -0.00016 -0.00005 -0.00237 -0.00240 2.09302 A3 2.09432 -0.00019 0.00010 0.00267 0.00279 2.09711 A4 2.10544 -0.00107 0.00025 0.00755 0.00776 2.11320 A5 2.08919 0.00052 -0.00013 -0.00296 -0.00309 2.08610 A6 2.08855 0.00055 -0.00012 -0.00460 -0.00473 2.08383 A7 2.08452 0.00007 -0.00029 -0.01033 -0.01071 2.07381 A8 2.07746 0.00428 -0.00035 0.00400 0.00357 2.08103 A9 2.12118 -0.00434 0.00064 0.00648 0.00704 2.12822 A10 2.08488 0.00246 0.00009 0.00463 0.00466 2.08954 A11 2.15925 -0.00979 0.00036 0.00037 0.00071 2.15996 A12 2.03906 0.00733 -0.00045 -0.00498 -0.00546 2.03360 A13 2.10713 -0.00181 0.00010 0.00193 0.00199 2.10912 A14 2.08985 0.00088 -0.00002 0.00030 0.00028 2.09014 A15 2.08619 0.00092 -0.00009 -0.00227 -0.00235 2.08383 A16 2.09096 0.00000 -0.00011 -0.00356 -0.00370 2.08725 A17 2.09567 -0.00001 0.00012 0.00373 0.00387 2.09954 A18 2.09655 0.00001 -0.00001 -0.00016 -0.00016 2.09639 A19 1.95296 0.00047 -0.00013 0.00432 0.00417 1.95713 A20 1.92670 -0.00015 -0.00007 0.01335 0.01325 1.93996 A21 1.85572 0.00008 0.00003 -0.00686 -0.00687 1.84885 A22 1.93080 0.00231 -0.00024 0.00121 0.00042 1.93122 A23 1.94251 0.00417 0.00063 0.01693 0.01735 1.95986 A24 2.03337 -0.01460 -0.00024 -0.01261 -0.01298 2.02039 A25 1.91152 -0.00096 0.00037 0.03645 0.03642 1.94794 A26 1.84686 0.00640 0.00009 -0.02884 -0.02899 1.81787 A27 1.79061 0.00307 -0.00060 -0.01227 -0.01278 1.77783 A28 1.94524 0.00049 -0.00078 -0.02527 -0.02604 1.91920 A29 2.11818 -0.01077 -0.00119 -0.01059 -0.01177 2.10640 D1 -0.00217 -0.00023 -0.00001 -0.00254 -0.00258 -0.00475 D2 3.13964 -0.00051 0.00019 0.00881 0.00899 -3.13456 D3 3.14119 0.00007 -0.00004 -0.00040 -0.00047 3.14072 D4 -0.00019 -0.00021 0.00016 0.01095 0.01110 0.01092 D5 -0.00250 0.00017 -0.00023 -0.01261 -0.01286 -0.01536 D6 -3.13861 0.00019 -0.00030 -0.01463 -0.01493 3.12965 D7 3.13732 -0.00012 -0.00020 -0.01476 -0.01499 3.12233 D8 0.00121 -0.00010 -0.00027 -0.01677 -0.01705 -0.01584 D9 0.00428 -0.00011 0.00036 0.02115 0.02145 0.02573 D10 -3.13020 -0.00090 0.00043 -0.00284 -0.00235 -3.13255 D11 -3.13753 0.00017 0.00016 0.00981 0.00990 -3.12763 D12 0.01117 -0.00062 0.00023 -0.01418 -0.01390 -0.00273 D13 -0.00173 0.00050 -0.00047 -0.02449 -0.02488 -0.02661 D14 3.14131 -0.00031 -0.00123 -0.03989 -0.04109 3.10023 D15 3.13257 0.00135 -0.00054 0.00010 -0.00043 3.13214 D16 -0.00757 0.00053 -0.00130 -0.01530 -0.01663 -0.02420 D17 -0.39873 -0.00002 -0.00297 0.01433 0.01141 -0.38732 D18 1.66430 0.00029 -0.00307 0.01725 0.01426 1.67857 D19 2.75012 -0.00085 -0.00289 -0.01011 -0.01308 2.73704 D20 -1.47003 -0.00054 -0.00299 -0.00719 -0.01023 -1.48026 D21 -0.00293 -0.00057 0.00023 0.00963 0.00991 0.00698 D22 3.13382 -0.00033 0.00007 0.00016 0.00026 3.13407 D23 3.13731 0.00018 0.00094 0.02399 0.02497 -3.12090 D24 -0.00913 0.00041 0.00078 0.01452 0.01532 0.00619 D25 -2.21623 0.00308 0.00756 0.06236 0.07003 -2.14621 D26 1.93760 -0.00017 0.00683 0.00342 0.01004 1.94764 D27 -0.10660 0.00275 0.00732 0.01544 0.02282 -0.08378 D28 0.92678 0.00228 0.00682 0.04733 0.05429 0.98107 D29 -1.20257 -0.00096 0.00609 -0.01161 -0.00570 -1.20827 D30 3.03641 0.00196 0.00657 0.00041 0.00708 3.04350 D31 0.00506 0.00022 0.00012 0.00905 0.00919 0.01426 D32 3.14117 0.00020 0.00019 0.01108 0.01126 -3.13075 D33 -3.13169 -0.00001 0.00028 0.01849 0.01880 -3.11289 D34 0.00442 -0.00003 0.00035 0.02052 0.02087 0.02529 D35 -0.49804 0.00282 -0.00836 0.00826 -0.00027 -0.49831 D36 1.65561 0.00109 -0.00876 -0.02121 -0.02975 1.62586 D37 -2.62424 0.00371 -0.00857 0.00312 -0.00550 -2.62974 D38 -0.99577 -0.00080 0.00429 -0.00276 0.00153 -0.99423 Item Value Threshold Converged? Maximum Force 0.014603 0.000450 NO RMS Force 0.002838 0.000300 NO Maximum Displacement 0.124144 0.001800 NO RMS Displacement 0.028196 0.001200 NO Predicted change in Energy=-1.971228D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.311867 -2.808395 0.248038 2 6 0 -1.949691 -2.824552 -0.044287 3 6 0 -1.249580 -1.632284 -0.313238 4 6 0 -1.943713 -0.409056 -0.251787 5 6 0 -3.318256 -0.401749 0.042412 6 6 0 -4.004322 -1.591918 0.283103 7 1 0 0.671936 -2.625985 -0.251281 8 1 0 -3.834489 -3.741174 0.452192 9 1 0 -1.418243 -3.776131 -0.076368 10 6 0 0.202947 -1.698296 -0.632200 11 6 0 -1.294342 0.934661 -0.468047 12 1 0 -3.855077 0.546059 0.097106 13 1 0 -5.069608 -1.573273 0.499632 14 16 0 1.057224 -0.282857 0.061745 15 1 0 -1.453470 1.596968 0.418992 16 1 0 -1.632000 1.417626 -1.401972 17 1 0 0.372750 -1.699421 -1.730903 18 8 0 0.122704 0.918246 -0.641836 19 8 0 0.841345 -0.300119 1.511702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393284 0.000000 3 C 2.439527 1.408542 0.000000 4 C 2.806866 2.424399 1.407794 0.000000 5 C 2.415422 2.783965 2.433131 1.405694 0.000000 6 C 1.400192 2.418280 2.818839 2.435442 1.394675 7 H 4.019114 2.637272 2.164140 3.428760 4.577676 8 H 1.088527 2.153870 3.422726 3.895335 3.403847 9 H 2.151177 1.090399 2.163477 3.412343 3.874353 10 C 3.789598 2.499588 1.488600 2.532785 3.812480 11 C 4.312035 3.839366 2.571999 1.507987 2.478465 12 H 3.401502 3.874469 3.420845 2.165014 1.090646 13 H 2.162979 3.405206 3.906002 3.419248 2.156097 14 S 5.049950 3.938653 2.698687 3.019909 4.377138 15 H 4.784358 4.473332 3.317500 2.171270 2.759368 16 H 4.837741 4.465457 3.260911 2.181022 2.870510 17 H 4.326943 3.082908 2.155513 3.036252 4.295594 18 O 5.145484 4.319770 2.914849 2.486754 3.748438 19 O 5.013728 4.072315 3.078480 3.298228 4.412644 6 7 8 9 10 6 C 0.000000 7 H 4.818947 0.000000 8 H 2.162576 4.695358 0.000000 9 H 3.404087 2.392129 2.473629 0.000000 10 C 4.306995 1.107094 4.652972 2.693438 0.000000 11 C 3.780452 4.073259 5.400242 4.728671 3.033362 12 H 2.151236 5.538690 4.301962 4.964834 4.694313 13 H 1.087229 5.885355 2.495508 4.303118 5.394118 14 S 5.232770 2.395137 6.003438 4.283687 1.792991 15 H 4.085866 4.774930 5.845179 5.396000 3.835035 16 H 4.186256 4.794059 5.907800 5.364516 3.697100 17 H 4.819392 1.771247 5.160962 3.202791 1.111747 18 O 4.918208 3.607737 6.210191 4.973072 2.617790 19 O 5.163205 2.923434 5.901428 4.439636 2.637948 11 12 13 14 15 11 C 0.000000 12 H 2.650994 0.000000 13 H 4.634519 2.475618 0.000000 14 S 2.700536 4.981873 6.276543 0.000000 15 H 1.118396 2.641162 4.809718 3.156732 0.000000 16 H 1.104303 2.819385 4.937481 3.502290 1.838463 17 H 3.363390 5.124287 5.883066 2.385108 4.338584 18 O 1.427758 4.062918 5.871177 1.676605 2.017510 19 O 3.163107 4.977297 6.130626 1.466041 3.171613 16 17 18 19 16 H 0.000000 17 H 3.720645 0.000000 18 O 1.976404 2.846184 0.000000 19 O 4.190177 3.562599 2.576545 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.884628 -0.881529 -0.153075 2 6 0 1.653159 -1.434166 0.192348 3 6 0 0.516569 -0.621943 0.372475 4 6 0 0.634546 0.765716 0.166635 5 6 0 1.880962 1.315327 -0.180282 6 6 0 3.003782 0.502068 -0.331956 7 1 0 -0.811395 -2.327275 0.481362 8 1 0 3.751015 -1.526808 -0.286792 9 1 0 1.569209 -2.511728 0.336504 10 6 0 -0.776175 -1.254528 0.752709 11 6 0 -0.519176 1.730386 0.277811 12 1 0 1.971483 2.389383 -0.346776 13 1 0 3.964272 0.940935 -0.590653 14 16 0 -2.141520 -0.404958 -0.040312 15 1 0 -0.647856 2.302795 -0.674345 16 1 0 -0.419569 2.404141 1.147073 17 1 0 -0.935285 -1.212490 1.852208 18 8 0 -1.799773 1.142334 0.507502 19 8 0 -1.931143 -0.480786 -1.489198 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0591467 0.7704797 0.6430959 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 344.3793405540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000443 0.003186 -0.000557 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.767832509994E-01 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328897 0.000670222 -0.000063681 2 6 0.002268117 -0.000747678 -0.002262124 3 6 -0.004630130 -0.000727677 0.001437038 4 6 0.001133621 0.001831121 -0.002067160 5 6 -0.000112864 -0.000264243 0.000783240 6 6 0.001373339 0.000126956 -0.000432283 7 1 -0.000900030 -0.001414124 -0.000363312 8 1 -0.000300882 -0.000016286 -0.000039623 9 1 -0.000268460 0.000525278 0.000465398 10 6 -0.005051606 -0.006398706 -0.004745957 11 6 0.002733189 -0.002171089 0.006871272 12 1 0.000272997 -0.000287312 -0.000484821 13 1 -0.000334943 -0.000148670 0.000404430 14 16 0.008958706 0.010207929 0.009246480 15 1 -0.003534038 -0.000834310 -0.003208200 16 1 -0.003239577 0.001440932 -0.000959477 17 1 -0.001668006 -0.000802701 0.000548735 18 8 0.002501867 -0.000818485 -0.003858752 19 8 0.001127597 -0.000171155 -0.001271202 ------------------------------------------------------------------- Cartesian Forces: Max 0.010207929 RMS 0.003064154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.046217172 RMS 0.009179238 Search for a local minimum. Step number 53 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 48 50 51 53 52 DE= 8.95D-04 DEPred=-1.97D-04 R=-4.54D+00 Trust test=-4.54D+00 RLast= 1.46D-01 DXMaxT set to 2.63D-01 ITU= -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 ITU= 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.84512. Iteration 1 RMS(Cart)= 0.02371927 RMS(Int)= 0.00032941 Iteration 2 RMS(Cart)= 0.00040498 RMS(Int)= 0.00001317 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00001317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63292 -0.00220 0.00035 0.00000 0.00035 2.63327 R2 2.64598 -0.00382 0.00038 0.00000 0.00038 2.64636 R3 2.05702 0.00015 0.00043 0.00000 0.00043 2.05745 R4 2.66176 -0.00047 -0.00150 0.00000 -0.00150 2.66026 R5 2.06055 -0.00060 -0.00257 0.00000 -0.00257 2.05799 R6 2.66035 0.00644 -0.00380 0.00000 -0.00380 2.65655 R7 2.81305 -0.00608 0.00055 0.00000 0.00055 2.81360 R8 2.65638 0.00166 0.00111 0.00000 0.00111 2.65748 R9 2.84968 0.00952 -0.00559 0.00000 -0.00559 2.84410 R10 2.63555 -0.00150 -0.00155 0.00000 -0.00155 2.63400 R11 2.06102 -0.00041 -0.00126 0.00000 -0.00126 2.05976 R12 2.05457 0.00041 0.00159 0.00000 0.00159 2.05616 R13 2.09210 0.00068 -0.00213 0.00000 -0.00213 2.08997 R14 2.10090 -0.00080 -0.00579 0.00000 -0.00579 2.09511 R15 2.11346 -0.00254 -0.00944 0.00000 -0.00944 2.10403 R16 2.08683 0.00243 0.01152 0.00000 0.01152 2.09835 R17 2.69807 0.01189 0.00035 0.00000 0.00035 2.69842 R18 3.16832 0.00178 0.00433 0.00000 0.00433 3.17265 R19 2.77042 -0.00142 -0.00671 0.00000 -0.00671 2.76370 A1 2.09304 -0.00147 0.00033 0.00000 0.00033 2.09337 A2 2.09302 0.00099 0.00203 0.00000 0.00203 2.09505 A3 2.09711 0.00049 -0.00235 0.00000 -0.00236 2.09475 A4 2.11320 0.00202 -0.00656 0.00000 -0.00655 2.10665 A5 2.08610 -0.00111 0.00262 0.00000 0.00262 2.08872 A6 2.08383 -0.00091 0.00399 0.00000 0.00399 2.08782 A7 2.07381 0.00214 0.00905 0.00000 0.00906 2.08288 A8 2.08103 -0.01419 -0.00302 0.00000 -0.00300 2.07802 A9 2.12822 0.01211 -0.00595 0.00000 -0.00594 2.12228 A10 2.08954 -0.00870 -0.00394 0.00000 -0.00393 2.08561 A11 2.15996 0.03218 -0.00060 0.00000 -0.00059 2.15936 A12 2.03360 -0.02345 0.00461 0.00000 0.00462 2.03822 A13 2.10912 0.00559 -0.00168 0.00000 -0.00168 2.10745 A14 2.09014 -0.00300 -0.00024 0.00000 -0.00024 2.08990 A15 2.08383 -0.00260 0.00199 0.00000 0.00199 2.08582 A16 2.08725 0.00041 0.00313 0.00000 0.00313 2.09039 A17 2.09954 -0.00039 -0.00327 0.00000 -0.00327 2.09627 A18 2.09639 -0.00002 0.00013 0.00000 0.00013 2.09652 A19 1.95713 -0.00193 -0.00352 0.00000 -0.00352 1.95361 A20 1.93996 -0.00289 -0.01120 0.00000 -0.01120 1.92876 A21 1.84885 0.00060 0.00580 0.00000 0.00581 1.85466 A22 1.93122 -0.00534 -0.00035 0.00000 -0.00028 1.93094 A23 1.95986 -0.01718 -0.01466 0.00000 -0.01464 1.94522 A24 2.02039 0.04622 0.01097 0.00000 0.01099 2.03138 A25 1.94794 0.00151 -0.03078 0.00000 -0.03073 1.91721 A26 1.81787 -0.01703 0.02450 0.00000 0.02453 1.84240 A27 1.77783 -0.00752 0.01080 0.00000 0.01079 1.78862 A28 1.91920 0.00207 0.02201 0.00000 0.02201 1.94121 A29 2.10640 0.03113 0.00995 0.00000 0.00995 2.11635 D1 -0.00475 0.00094 0.00218 0.00000 0.00219 -0.00257 D2 -3.13456 0.00158 -0.00760 0.00000 -0.00760 3.14103 D3 3.14072 -0.00006 0.00039 0.00000 0.00040 3.14112 D4 0.01092 0.00058 -0.00938 0.00000 -0.00938 0.00153 D5 -0.01536 -0.00059 0.01087 0.00000 0.01087 -0.00449 D6 3.12965 -0.00070 0.01261 0.00000 0.01261 -3.14092 D7 3.12233 0.00041 0.01267 0.00000 0.01267 3.13501 D8 -0.01584 0.00030 0.01441 0.00000 0.01441 -0.00143 D9 0.02573 0.00031 -0.01813 0.00000 -0.01812 0.00761 D10 -3.13255 0.00394 0.00198 0.00000 0.00198 -3.13058 D11 -3.12763 -0.00033 -0.00836 0.00000 -0.00835 -3.13598 D12 -0.00273 0.00330 0.01175 0.00000 0.01174 0.00901 D13 -0.02661 -0.00171 0.02103 0.00000 0.02102 -0.00560 D14 3.10023 0.00033 0.03472 0.00000 0.03472 3.13495 D15 3.13214 -0.00517 0.00036 0.00000 0.00036 3.13250 D16 -0.02420 -0.00313 0.01406 0.00000 0.01406 -0.01014 D17 -0.38732 -0.00046 -0.00965 0.00000 -0.00965 -0.39697 D18 1.67857 -0.00291 -0.01205 0.00000 -0.01206 1.66650 D19 2.73704 0.00317 0.01106 0.00000 0.01107 2.74811 D20 -1.48026 0.00072 0.00865 0.00000 0.00865 -1.47161 D21 0.00698 0.00210 -0.00837 0.00000 -0.00838 -0.00140 D22 3.13407 0.00140 -0.00022 0.00000 -0.00022 3.13386 D23 -3.12090 -0.00025 -0.02110 0.00000 -0.02111 3.14117 D24 0.00619 -0.00096 -0.01295 0.00000 -0.01295 -0.00676 D25 -2.14621 -0.01394 -0.05918 0.00000 -0.05919 -2.20540 D26 1.94764 0.00115 -0.00848 0.00000 -0.00846 1.93918 D27 -0.08378 -0.00847 -0.01929 0.00000 -0.01929 -0.10307 D28 0.98107 -0.01186 -0.04588 0.00000 -0.04590 0.93517 D29 -1.20827 0.00323 0.00482 0.00000 0.00484 -1.20343 D30 3.04350 -0.00639 -0.00599 0.00000 -0.00600 3.03750 D31 0.01426 -0.00094 -0.00777 0.00000 -0.00777 0.00648 D32 -3.13075 -0.00083 -0.00952 0.00000 -0.00952 -3.14027 D33 -3.11289 -0.00024 -0.01589 0.00000 -0.01589 -3.12878 D34 0.02529 -0.00013 -0.01764 0.00000 -0.01764 0.00765 D35 -0.49831 -0.01507 0.00023 0.00000 0.00025 -0.49806 D36 1.62586 -0.00664 0.02514 0.00000 0.02511 1.65098 D37 -2.62974 -0.01397 0.00465 0.00000 0.00465 -2.62509 D38 -0.99423 -0.00151 -0.00130 0.00000 -0.00130 -0.99553 Item Value Threshold Converged? Maximum Force 0.046217 0.000450 NO RMS Force 0.009179 0.000300 NO Maximum Displacement 0.104851 0.001800 NO RMS Displacement 0.023826 0.001200 NO Predicted change in Energy=-5.260732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.317912 -2.811600 0.233500 2 6 0 -1.955032 -2.831714 -0.056165 3 6 0 -1.254152 -1.635289 -0.299240 4 6 0 -1.940881 -0.410161 -0.238468 5 6 0 -3.315744 -0.400967 0.056979 6 6 0 -4.002982 -1.591427 0.287932 7 1 0 0.661931 -2.633349 -0.248076 8 1 0 -3.849407 -3.743470 0.419293 9 1 0 -1.426467 -3.783013 -0.096873 10 6 0 0.198481 -1.700302 -0.619287 11 6 0 -1.288620 0.925822 -0.472607 12 1 0 -3.850620 0.547141 0.112257 13 1 0 -5.067037 -1.572537 0.514491 14 16 0 1.086396 -0.258512 0.077240 15 1 0 -1.484593 1.613141 0.381122 16 1 0 -1.640497 1.389389 -1.418267 17 1 0 0.355235 -1.691035 -1.716794 18 8 0 0.129318 0.918990 -0.641220 19 8 0 0.896830 -0.282757 1.527188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393468 0.000000 3 C 2.434466 1.407747 0.000000 4 C 2.808180 2.428446 1.405784 0.000000 5 C 2.417089 2.787987 2.429116 1.406279 0.000000 6 C 1.400395 2.418846 2.811185 2.434080 1.393855 7 H 4.012835 2.631478 2.161045 3.423052 4.571486 8 H 1.088755 2.155462 3.419951 3.896931 3.404173 9 H 2.151826 1.089040 2.164108 3.414792 3.877019 10 C 3.785135 2.496962 1.488892 2.527124 3.807281 11 C 4.311026 3.838829 2.567204 1.505031 2.479932 12 H 3.402884 3.877922 3.416720 2.164841 1.089980 13 H 2.161867 3.405253 3.899254 3.419198 2.156136 14 S 5.093191 3.986157 2.741426 3.047470 4.404490 15 H 4.791783 4.491021 3.326904 2.164681 2.741316 16 H 4.815639 4.446568 3.248102 2.172681 2.861500 17 H 4.307125 3.065317 2.145389 3.016328 4.276287 18 O 5.154205 4.330656 2.924941 2.492905 3.754759 19 O 5.082591 4.139723 3.129203 3.344604 4.463325 6 7 8 9 10 6 C 0.000000 7 H 4.809815 0.000000 8 H 2.161511 4.693605 0.000000 9 H 3.404344 2.388723 2.477626 0.000000 10 C 4.299674 1.105965 4.651729 2.692779 0.000000 11 C 3.779250 4.064820 5.399575 4.725813 3.021509 12 H 2.151174 5.532493 4.301583 4.966940 4.688430 13 H 1.088070 5.876045 2.490910 4.302757 5.387713 14 S 5.265246 2.434307 6.051783 4.332078 1.830929 15 H 4.076791 4.799597 5.855518 5.417595 3.848696 16 H 4.168660 4.780475 5.882360 5.342812 3.683260 17 H 4.798219 1.771765 5.143382 3.189825 1.108684 18 O 4.923558 3.613495 6.220408 4.982531 2.620297 19 O 5.220779 2.955000 5.977519 4.504118 2.665423 11 12 13 14 15 11 C 0.000000 12 H 2.655054 0.000000 13 H 4.636011 2.476791 0.000000 14 S 2.710291 5.002442 6.307343 0.000000 15 H 1.113403 2.608971 4.795856 3.194591 0.000000 16 H 1.110399 2.817185 4.924403 3.519668 1.819938 17 H 3.331396 5.103339 5.864614 2.409413 4.324788 18 O 1.427944 4.067666 5.877540 1.678896 2.032668 19 O 3.199380 5.022852 6.185208 1.462489 3.252548 16 17 18 19 16 H 0.000000 17 H 3.682537 0.000000 18 O 1.989302 2.831982 0.000000 19 O 4.231998 3.577708 2.595239 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.900725 -0.880289 -0.149609 2 6 0 1.672221 -1.436680 0.201046 3 6 0 0.534390 -0.623424 0.361376 4 6 0 0.643896 0.762816 0.155037 5 6 0 1.887852 1.313744 -0.200873 6 6 0 3.010809 0.501446 -0.349101 7 1 0 -0.786455 -2.329005 0.489739 8 1 0 3.773884 -1.519356 -0.270331 9 1 0 1.591427 -2.511807 0.354612 10 6 0 -0.756731 -1.254624 0.750469 11 6 0 -0.508342 1.721426 0.291178 12 1 0 1.975701 2.387104 -0.368910 13 1 0 3.968614 0.938678 -0.623574 14 16 0 -2.168140 -0.395667 -0.038466 15 1 0 -0.619513 2.334840 -0.631334 16 1 0 -0.382456 2.385198 1.172396 17 1 0 -0.901892 -1.197352 1.848115 18 8 0 -1.792510 1.141459 0.522639 19 8 0 -1.987241 -0.489475 -1.486689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0607305 0.7591392 0.6358841 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.7027601235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000052 0.000493 -0.000087 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000390 -0.002693 0.000471 Ang= 0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777078062463E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199928 0.000270845 -0.000092929 2 6 0.000500344 -0.000053697 -0.000480278 3 6 0.000269620 0.000080583 0.000163447 4 6 0.000303813 0.000307919 -0.001440492 5 6 0.000260567 0.000032310 0.000364830 6 6 0.000366158 -0.000159245 0.000024164 7 1 -0.000109409 0.000432973 0.000070328 8 1 -0.000051840 -0.000002898 0.000034012 9 1 -0.000042463 0.000120700 0.000204453 10 6 0.000120682 0.001111555 0.000254338 11 6 0.000200323 -0.000235787 0.002891461 12 1 0.000070641 -0.000086676 -0.000139637 13 1 -0.000084610 -0.000036017 0.000030052 14 16 -0.001799275 -0.001307105 0.001172472 15 1 -0.000819583 -0.000166894 -0.000755166 16 1 -0.000492054 0.000098019 -0.000103246 17 1 -0.000362890 -0.000203640 0.000232382 18 8 0.001316728 -0.000256917 -0.001607721 19 8 0.000553176 0.000053970 -0.000822467 ------------------------------------------------------------------- Cartesian Forces: Max 0.002891461 RMS 0.000686521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.005928397 RMS 0.001179077 Search for a local minimum. Step number 54 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 50 51 53 52 54 ITU= 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 -1 ITU= 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.01024 0.01200 0.01916 0.02005 Eigenvalues --- 0.02084 0.02138 0.02159 0.02243 0.02304 Eigenvalues --- 0.02930 0.05015 0.05491 0.07690 0.10087 Eigenvalues --- 0.11287 0.13544 0.14128 0.15478 0.15975 Eigenvalues --- 0.15995 0.16001 0.16024 0.17087 0.21994 Eigenvalues --- 0.22064 0.22662 0.24131 0.24546 0.25850 Eigenvalues --- 0.26990 0.28637 0.32957 0.33640 0.33682 Eigenvalues --- 0.33686 0.33748 0.35632 0.38376 0.40245 Eigenvalues --- 0.41450 0.41700 0.42033 0.44958 0.47476 Eigenvalues --- 0.48472 0.50563 0.62612 0.81134 1.36109 Eigenvalues --- 7.22705 RFO step: Lambda=-9.83441212D-05 EMin= 1.03318082D-03 Quartic linear search produced a step of 0.00027. Iteration 1 RMS(Cart)= 0.02494049 RMS(Int)= 0.00041729 Iteration 2 RMS(Cart)= 0.00084614 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63327 0.00032 0.00000 0.00053 0.00053 2.63380 R2 2.64636 0.00014 0.00000 -0.00104 -0.00104 2.64532 R3 2.05745 0.00003 0.00000 -0.00001 -0.00001 2.05744 R4 2.66026 -0.00050 0.00000 -0.00014 -0.00014 2.66012 R5 2.05799 -0.00013 0.00000 -0.00006 -0.00006 2.05792 R6 2.65655 -0.00163 0.00000 0.00035 0.00035 2.65689 R7 2.81360 -0.00052 0.00000 -0.00120 -0.00120 2.81240 R8 2.65748 -0.00063 0.00000 -0.00088 -0.00088 2.65660 R9 2.84410 -0.00218 0.00000 -0.00206 -0.00206 2.84203 R10 2.63400 0.00009 0.00000 0.00044 0.00044 2.63445 R11 2.05976 -0.00012 0.00000 -0.00009 -0.00009 2.05967 R12 2.05616 0.00009 0.00000 0.00010 0.00010 2.05626 R13 2.08997 -0.00039 0.00000 0.00067 0.00067 2.09064 R14 2.09511 -0.00028 0.00000 0.00018 0.00018 2.09529 R15 2.10403 -0.00054 0.00000 -0.00072 -0.00072 2.10330 R16 2.09835 0.00028 0.00000 0.00073 0.00073 2.09907 R17 2.69842 0.00023 0.00000 0.00060 0.00060 2.69903 R18 3.17265 0.00032 0.00000 0.00209 0.00209 3.17475 R19 2.76370 -0.00089 0.00000 -0.00042 -0.00042 2.76328 A1 2.09337 0.00009 0.00000 -0.00034 -0.00035 2.09303 A2 2.09505 0.00001 0.00000 -0.00028 -0.00028 2.09477 A3 2.09475 -0.00009 0.00000 0.00063 0.00063 2.09538 A4 2.10665 -0.00064 0.00000 0.00084 0.00084 2.10748 A5 2.08872 0.00030 0.00000 -0.00094 -0.00094 2.08778 A6 2.08782 0.00034 0.00000 0.00011 0.00011 2.08793 A7 2.08288 0.00039 0.00000 -0.00090 -0.00090 2.08197 A8 2.07802 0.00160 0.00000 -0.00306 -0.00306 2.07496 A9 2.12228 -0.00199 0.00000 0.00395 0.00394 2.12622 A10 2.08561 0.00085 0.00000 0.00014 0.00013 2.08574 A11 2.15936 -0.00381 0.00000 0.00182 0.00181 2.16118 A12 2.03822 0.00296 0.00000 -0.00197 -0.00197 2.03624 A13 2.10745 -0.00075 0.00000 0.00054 0.00054 2.10799 A14 2.08990 0.00032 0.00000 -0.00003 -0.00003 2.08986 A15 2.08582 0.00042 0.00000 -0.00050 -0.00050 2.08532 A16 2.09039 0.00006 0.00000 -0.00026 -0.00026 2.09013 A17 2.09627 -0.00007 0.00000 0.00060 0.00060 2.09687 A18 2.09652 0.00001 0.00000 -0.00033 -0.00033 2.09619 A19 1.95361 0.00009 0.00000 -0.00249 -0.00250 1.95111 A20 1.92876 -0.00058 0.00000 -0.00291 -0.00291 1.92585 A21 1.85466 0.00016 0.00000 0.00090 0.00089 1.85555 A22 1.93094 0.00101 0.00000 -0.00025 -0.00026 1.93068 A23 1.94522 0.00106 0.00000 0.00162 0.00162 1.94684 A24 2.03138 -0.00593 0.00000 -0.00261 -0.00262 2.02877 A25 1.91721 -0.00063 0.00000 -0.00565 -0.00565 1.91156 A26 1.84240 0.00303 0.00000 0.00802 0.00802 1.85042 A27 1.78862 0.00164 0.00000 -0.00130 -0.00130 1.78732 A28 1.94121 0.00073 0.00000 -0.00159 -0.00159 1.93962 A29 2.11635 -0.00464 0.00000 -0.00973 -0.00973 2.10662 D1 -0.00257 -0.00007 0.00000 -0.00045 -0.00045 -0.00302 D2 3.14103 -0.00023 0.00000 -0.00354 -0.00354 3.13749 D3 3.14112 0.00005 0.00000 0.00027 0.00027 3.14139 D4 0.00153 -0.00011 0.00000 -0.00282 -0.00282 -0.00129 D5 -0.00449 0.00007 0.00000 0.00075 0.00075 -0.00374 D6 -3.14092 0.00008 0.00000 -0.00013 -0.00014 -3.14106 D7 3.13501 -0.00005 0.00000 0.00003 0.00003 3.13504 D8 -0.00143 -0.00004 0.00000 -0.00085 -0.00086 -0.00228 D9 0.00761 -0.00006 0.00000 -0.00081 -0.00081 0.00681 D10 -3.13058 -0.00024 0.00000 0.00286 0.00285 -3.12773 D11 -3.13598 0.00010 0.00000 0.00228 0.00228 -3.13370 D12 0.00901 -0.00008 0.00000 0.00595 0.00594 0.01495 D13 -0.00560 0.00019 0.00000 0.00175 0.00175 -0.00385 D14 3.13495 -0.00018 0.00000 -0.00528 -0.00529 3.12966 D15 3.13250 0.00038 0.00000 -0.00203 -0.00204 3.13047 D16 -0.01014 0.00001 0.00000 -0.00906 -0.00907 -0.01921 D17 -0.39697 -0.00007 0.00000 -0.02667 -0.02667 -0.42364 D18 1.66650 -0.00018 0.00000 -0.02905 -0.02905 1.63745 D19 2.74811 -0.00026 0.00000 -0.02290 -0.02291 2.72520 D20 -1.47161 -0.00037 0.00000 -0.02529 -0.02529 -1.49690 D21 -0.00140 -0.00020 0.00000 -0.00146 -0.00146 -0.00286 D22 3.13386 -0.00010 0.00000 0.00032 0.00032 3.13418 D23 3.14117 0.00014 0.00000 0.00508 0.00507 -3.13694 D24 -0.00676 0.00025 0.00000 0.00686 0.00686 0.00010 D25 -2.20540 0.00061 0.00000 0.04737 0.04737 -2.15803 D26 1.93918 -0.00003 0.00000 0.05366 0.05366 1.99284 D27 -0.10307 0.00113 0.00000 0.05595 0.05595 -0.04712 D28 0.93517 0.00025 0.00000 0.04052 0.04052 0.97569 D29 -1.20343 -0.00039 0.00000 0.04681 0.04681 -1.15662 D30 3.03750 0.00077 0.00000 0.04911 0.04911 3.08661 D31 0.00648 0.00007 0.00000 0.00021 0.00021 0.00669 D32 -3.14027 0.00006 0.00000 0.00110 0.00110 -3.13917 D33 -3.12878 -0.00003 0.00000 -0.00157 -0.00157 -3.13035 D34 0.00765 -0.00004 0.00000 -0.00068 -0.00068 0.00697 D35 -0.49806 0.00026 0.00000 -0.06317 -0.06317 -0.56122 D36 1.65098 0.00002 0.00000 -0.05900 -0.05900 1.59198 D37 -2.62509 0.00113 0.00000 -0.06277 -0.06278 -2.68786 D38 -0.99553 -0.00092 0.00000 0.03006 0.03006 -0.96547 Item Value Threshold Converged? Maximum Force 0.005928 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.077744 0.001800 NO RMS Displacement 0.025266 0.001200 NO Predicted change in Energy=-5.064570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.321753 -2.812550 0.224323 2 6 0 -1.956819 -2.832254 -0.056933 3 6 0 -1.253485 -1.636156 -0.294026 4 6 0 -1.940954 -0.411067 -0.236667 5 6 0 -3.316937 -0.402128 0.051255 6 6 0 -4.006360 -1.592657 0.276687 7 1 0 0.660890 -2.631011 -0.212205 8 1 0 -3.854079 -3.744819 0.405637 9 1 0 -1.428305 -3.783743 -0.092667 10 6 0 0.199535 -1.706712 -0.608146 11 6 0 -1.288906 0.926005 -0.457809 12 1 0 -3.852245 0.545852 0.103529 13 1 0 -5.071882 -1.573075 0.496452 14 16 0 1.093402 -0.249019 0.048547 15 1 0 -1.454758 1.592615 0.417942 16 1 0 -1.670616 1.418946 -1.377127 17 1 0 0.356152 -1.725855 -1.705640 18 8 0 0.121803 0.911487 -0.680584 19 8 0 0.919566 -0.245513 1.500439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393749 0.000000 3 C 2.435224 1.407673 0.000000 4 C 2.808244 2.427901 1.405968 0.000000 5 C 2.416632 2.786959 2.428966 1.405813 0.000000 6 C 1.399846 2.418372 2.811748 2.434254 1.394088 7 H 4.010605 2.630020 2.158996 3.420284 4.567323 8 H 1.088748 2.155538 3.420391 3.896987 3.404070 9 H 2.151475 1.089007 2.164079 3.414453 3.875947 10 C 3.783562 2.494101 1.488259 2.529502 3.808191 11 C 4.309822 3.838140 2.567635 1.503939 2.477094 12 H 3.402187 3.876853 3.416543 2.164362 1.089933 13 H 2.161783 3.405200 3.899871 3.419128 2.156188 14 S 5.108442 3.998510 2.747615 3.052036 4.412997 15 H 4.788385 4.478509 3.312457 2.163248 2.753392 16 H 4.816269 4.460664 3.268142 2.173172 2.840239 17 H 4.293326 3.048309 2.142809 3.027085 4.281415 18 O 5.152220 4.327263 2.920843 2.490216 3.753146 19 O 5.119271 4.170159 3.142633 3.350749 4.480248 6 7 8 9 10 6 C 0.000000 7 H 4.806289 0.000000 8 H 2.161393 4.691188 0.000000 9 H 3.403476 2.389103 2.476733 0.000000 10 C 4.299475 1.106321 4.649023 2.688798 0.000000 11 C 3.777261 4.063790 5.398356 4.725938 3.028078 12 H 2.151036 5.528158 4.301294 4.965820 4.690143 13 H 1.088126 5.872487 2.491538 4.302299 5.387562 14 S 5.278730 2.434942 6.068418 4.344332 1.831697 15 H 4.083697 4.765719 5.851931 5.400616 3.830809 16 H 4.154582 4.816131 5.883046 5.364375 3.722705 17 H 4.793629 1.772716 5.124427 3.165576 1.108779 18 O 4.922279 3.613763 6.218416 4.979323 2.620354 19 O 5.251391 2.947993 6.019254 4.535367 2.664521 11 12 13 14 15 11 C 0.000000 12 H 2.651476 0.000000 13 H 4.633241 2.476237 0.000000 14 S 2.704158 5.009419 6.321746 0.000000 15 H 1.113021 2.634865 4.807426 3.165627 0.000000 16 H 1.110783 2.777435 4.902152 3.529086 1.816322 17 H 3.360902 5.113155 5.859702 2.408683 4.336040 18 O 1.428264 4.067134 5.876463 1.680003 2.038686 19 O 3.175616 5.034660 6.218349 1.462266 3.191854 16 17 18 19 16 H 0.000000 17 H 3.755726 0.000000 18 O 1.988832 2.839230 0.000000 19 O 4.214244 3.576002 2.594597 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.909466 -0.876489 -0.147445 2 6 0 1.679002 -1.437820 0.189306 3 6 0 0.537427 -0.629054 0.345024 4 6 0 0.645901 0.758946 0.148973 5 6 0 1.890929 1.314524 -0.193880 6 6 0 3.017522 0.506119 -0.337939 7 1 0 -0.780758 -2.336750 0.431207 8 1 0 3.784835 -1.513159 -0.264711 9 1 0 1.599686 -2.514442 0.332583 10 6 0 -0.751614 -1.269904 0.722649 11 6 0 -0.508418 1.714854 0.273950 12 1 0 1.977910 2.389180 -0.353571 13 1 0 3.976305 0.948088 -0.601406 14 16 0 -2.174674 -0.393572 -0.027055 15 1 0 -0.636969 2.299027 -0.664683 16 1 0 -0.370912 2.410970 1.128556 17 1 0 -0.887378 -1.243726 1.822773 18 8 0 -1.782500 1.133228 0.553886 19 8 0 -2.016153 -0.461864 -1.479098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0730161 0.7559982 0.6331583 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.6418842200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003656 -0.001267 0.000166 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777856457634E-01 A.U. after 16 cycles NFock= 15 Conv=0.69D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067660 0.000061129 -0.000058892 2 6 0.000320544 -0.000173940 -0.000207070 3 6 -0.000307804 0.000175235 0.000236509 4 6 0.000378768 -0.000292292 -0.001085620 5 6 -0.000239860 -0.000110125 0.000282512 6 6 0.000187749 0.000123626 -0.000046465 7 1 0.000006672 0.000577076 0.000027010 8 1 -0.000064143 0.000004474 0.000021389 9 1 -0.000037832 0.000086590 0.000062811 10 6 0.000837835 0.001364543 0.000148619 11 6 0.000707438 0.000576417 0.002100901 12 1 0.000042087 -0.000046789 -0.000078548 13 1 -0.000056958 -0.000050850 0.000049123 14 16 -0.001941338 -0.001962901 0.000583972 15 1 -0.000487825 -0.000178935 -0.000399738 16 1 -0.000263123 -0.000069602 -0.000177287 17 1 -0.000238247 -0.000242879 0.000172449 18 8 0.000575819 -0.000051264 -0.001310206 19 8 0.000512557 0.000210485 -0.000321466 ------------------------------------------------------------------- Cartesian Forces: Max 0.002100901 RMS 0.000611091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007617074 RMS 0.001485511 Search for a local minimum. Step number 55 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 50 51 53 52 54 55 DE= -7.78D-05 DEPred=-5.06D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-01 DXNew= 4.4266D-01 5.2024D-01 Trust test= 1.54D+00 RLast= 1.73D-01 DXMaxT set to 4.43D-01 ITU= 1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 0 ITU= -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.01013 0.01237 0.01864 0.02010 Eigenvalues --- 0.02082 0.02136 0.02155 0.02206 0.02296 Eigenvalues --- 0.02857 0.04538 0.05375 0.07736 0.09685 Eigenvalues --- 0.11257 0.13478 0.14564 0.15530 0.15976 Eigenvalues --- 0.15992 0.16001 0.16051 0.16883 0.21993 Eigenvalues --- 0.22173 0.22627 0.24094 0.24588 0.25790 Eigenvalues --- 0.26062 0.28682 0.32686 0.33631 0.33678 Eigenvalues --- 0.33686 0.33717 0.35645 0.38279 0.40254 Eigenvalues --- 0.41038 0.41797 0.42177 0.44744 0.46859 Eigenvalues --- 0.48480 0.50528 0.61391 0.82192 1.37467 Eigenvalues --- 5.76466 RFO step: Lambda=-8.66225219D-05 EMin= 8.52183170D-04 Quartic linear search produced a step of 0.78501. Iteration 1 RMS(Cart)= 0.02544825 RMS(Int)= 0.00043444 Iteration 2 RMS(Cart)= 0.00085488 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63380 0.00034 0.00042 0.00026 0.00068 2.63448 R2 2.64532 0.00058 -0.00082 -0.00022 -0.00104 2.64429 R3 2.05744 0.00003 -0.00001 0.00013 0.00012 2.05755 R4 2.66012 -0.00037 -0.00011 -0.00060 -0.00071 2.65941 R5 2.05792 -0.00010 -0.00005 -0.00044 -0.00049 2.05743 R6 2.65689 -0.00192 0.00027 -0.00044 -0.00017 2.65673 R7 2.81240 0.00044 -0.00094 -0.00053 -0.00147 2.81093 R8 2.65660 -0.00024 -0.00069 0.00061 -0.00008 2.65652 R9 2.84203 -0.00177 -0.00162 0.00342 0.00180 2.84383 R10 2.63445 0.00009 0.00035 0.00013 0.00047 2.63492 R11 2.05967 -0.00007 -0.00007 -0.00015 -0.00022 2.05946 R12 2.05626 0.00006 0.00008 0.00034 0.00043 2.05669 R13 2.09064 -0.00047 0.00053 -0.00021 0.00032 2.09096 R14 2.09529 -0.00020 0.00014 -0.00033 -0.00019 2.09510 R15 2.10330 -0.00035 -0.00057 -0.00188 -0.00244 2.10086 R16 2.09907 0.00021 0.00057 0.00208 0.00265 2.10173 R17 2.69903 -0.00066 0.00047 -0.00161 -0.00114 2.69789 R18 3.17475 0.00050 0.00164 0.00443 0.00607 3.18082 R19 2.76328 -0.00038 -0.00033 -0.00127 -0.00160 2.76168 A1 2.09303 0.00019 -0.00027 -0.00003 -0.00030 2.09273 A2 2.09477 -0.00004 -0.00022 0.00021 -0.00001 2.09476 A3 2.09538 -0.00016 0.00049 -0.00017 0.00032 2.09570 A4 2.10748 -0.00078 0.00066 -0.00097 -0.00032 2.10716 A5 2.08778 0.00038 -0.00074 0.00018 -0.00056 2.08721 A6 2.08793 0.00039 0.00008 0.00079 0.00087 2.08880 A7 2.08197 0.00042 -0.00071 0.00184 0.00114 2.08311 A8 2.07496 0.00228 -0.00240 -0.00081 -0.00321 2.07175 A9 2.12622 -0.00269 0.00310 -0.00104 0.00205 2.12827 A10 2.08574 0.00114 0.00010 -0.00127 -0.00117 2.08457 A11 2.16118 -0.00528 0.00142 0.00033 0.00173 2.16291 A12 2.03624 0.00414 -0.00155 0.00092 -0.00064 2.03560 A13 2.10799 -0.00103 0.00043 0.00000 0.00043 2.10842 A14 2.08986 0.00048 -0.00003 0.00005 0.00002 2.08989 A15 2.08532 0.00054 -0.00039 -0.00005 -0.00045 2.08487 A16 2.09013 0.00006 -0.00021 0.00044 0.00023 2.09036 A17 2.09687 -0.00009 0.00047 -0.00036 0.00011 2.09697 A18 2.09619 0.00003 -0.00026 -0.00007 -0.00034 2.09585 A19 1.95111 0.00035 -0.00196 0.00050 -0.00146 1.94965 A20 1.92585 -0.00040 -0.00228 -0.00237 -0.00466 1.92119 A21 1.85555 0.00004 0.00070 -0.00006 0.00063 1.85617 A22 1.93068 0.00133 -0.00020 0.00204 0.00181 1.93249 A23 1.94684 0.00165 0.00127 -0.00312 -0.00185 1.94499 A24 2.02877 -0.00762 -0.00205 -0.00023 -0.00230 2.02647 A25 1.91156 -0.00051 -0.00444 -0.00537 -0.00981 1.90175 A26 1.85042 0.00337 0.00630 0.00672 0.01300 1.86342 A27 1.78732 0.00201 -0.00102 -0.00025 -0.00127 1.78605 A28 1.93962 0.00044 -0.00125 0.00098 -0.00027 1.93935 A29 2.10662 -0.00558 -0.00764 -0.00779 -0.01543 2.09119 D1 -0.00302 -0.00007 -0.00035 -0.00030 -0.00065 -0.00367 D2 3.13749 -0.00016 -0.00278 -0.00174 -0.00452 3.13297 D3 3.14139 0.00002 0.00021 -0.00062 -0.00040 3.14099 D4 -0.00129 -0.00006 -0.00222 -0.00205 -0.00427 -0.00556 D5 -0.00374 0.00005 0.00059 0.00129 0.00188 -0.00186 D6 -3.14106 0.00009 -0.00011 0.00199 0.00189 -3.13917 D7 3.13504 -0.00005 0.00002 0.00161 0.00163 3.13666 D8 -0.00228 -0.00001 -0.00067 0.00231 0.00164 -0.00065 D9 0.00681 -0.00003 -0.00063 -0.00193 -0.00256 0.00424 D10 -3.12773 -0.00024 0.00224 -0.00102 0.00120 -3.12653 D11 -3.13370 0.00005 0.00179 -0.00049 0.00131 -3.13239 D12 0.01495 -0.00016 0.00466 0.00042 0.00507 0.02002 D13 -0.00385 0.00016 0.00137 0.00316 0.00453 0.00067 D14 3.12966 -0.00019 -0.00415 0.00035 -0.00381 3.12585 D15 3.13047 0.00040 -0.00160 0.00222 0.00061 3.13108 D16 -0.01921 0.00005 -0.00712 -0.00059 -0.00772 -0.02693 D17 -0.42364 -0.00016 -0.02094 -0.01334 -0.03428 -0.45792 D18 1.63745 -0.00015 -0.02280 -0.01464 -0.03743 1.60002 D19 2.72520 -0.00039 -0.01798 -0.01241 -0.03040 2.69480 D20 -1.49690 -0.00038 -0.01985 -0.01371 -0.03356 -1.53046 D21 -0.00286 -0.00019 -0.00115 -0.00221 -0.00336 -0.00622 D22 3.13418 -0.00012 0.00025 -0.00043 -0.00017 3.13401 D23 -3.13694 0.00018 0.00398 0.00040 0.00436 -3.13257 D24 0.00010 0.00024 0.00538 0.00218 0.00755 0.00765 D25 -2.15803 0.00113 0.03719 0.00215 0.03934 -2.11869 D26 1.99284 -0.00030 0.04212 0.00974 0.05186 2.04470 D27 -0.04712 0.00109 0.04392 0.01258 0.05650 0.00939 D28 0.97569 0.00077 0.03181 -0.00059 0.03122 1.00691 D29 -1.15662 -0.00066 0.03675 0.00700 0.04374 -1.11288 D30 3.08661 0.00074 0.03855 0.00984 0.04838 3.13499 D31 0.00669 0.00008 0.00016 -0.00002 0.00014 0.00683 D32 -3.13917 0.00004 0.00086 -0.00073 0.00013 -3.13904 D33 -3.13035 0.00002 -0.00123 -0.00181 -0.00304 -3.13340 D34 0.00697 -0.00002 -0.00054 -0.00251 -0.00305 0.00392 D35 -0.56122 0.00073 -0.04959 -0.01236 -0.06196 -0.62318 D36 1.59198 -0.00001 -0.04632 -0.00463 -0.05093 1.54105 D37 -2.68786 0.00153 -0.04928 -0.00816 -0.05744 -2.74531 D38 -0.96547 -0.00127 0.02360 -0.00432 0.01928 -0.94619 Item Value Threshold Converged? Maximum Force 0.007617 0.000450 NO RMS Force 0.001486 0.000300 NO Maximum Displacement 0.078825 0.001800 NO RMS Displacement 0.025771 0.001200 NO Predicted change in Energy=-7.461826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326017 -2.814372 0.212801 2 6 0 -1.959146 -2.834037 -0.060717 3 6 0 -1.254166 -1.637665 -0.289154 4 6 0 -1.940690 -0.412026 -0.234497 5 6 0 -3.317768 -0.403482 0.047939 6 6 0 -4.009256 -1.594398 0.266444 7 1 0 0.661135 -2.623567 -0.170787 8 1 0 -3.860140 -3.747008 0.387189 9 1 0 -1.431046 -3.785573 -0.093245 10 6 0 0.199353 -1.712473 -0.596209 11 6 0 -1.286416 0.927144 -0.442456 12 1 0 -3.853425 0.544259 0.098534 13 1 0 -5.075882 -1.574283 0.481883 14 16 0 1.096773 -0.242036 0.020764 15 1 0 -1.426639 1.576195 0.449177 16 1 0 -1.698009 1.446353 -1.335747 17 1 0 0.354404 -1.766801 -1.692648 18 8 0 0.113789 0.905917 -0.720291 19 8 0 0.947396 -0.203801 1.474026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394107 0.000000 3 C 2.434987 1.407297 0.000000 4 C 2.808999 2.428308 1.405879 0.000000 5 C 2.416535 2.786621 2.428022 1.405769 0.000000 6 C 1.399297 2.417993 2.810887 2.434731 1.394339 7 H 4.010103 2.631023 2.157404 3.415329 4.561610 8 H 1.088810 2.155902 3.420214 3.897806 3.404177 9 H 2.151235 1.088747 2.164064 3.414749 3.875331 10 C 3.781126 2.490739 1.487481 2.530175 3.807693 11 C 4.311413 3.839892 2.569590 1.504891 2.477387 12 H 3.401709 3.876407 3.415735 2.164242 1.089817 13 H 2.161540 3.405207 3.899234 3.419571 2.156396 14 S 5.120046 4.007961 2.751499 3.052907 4.417576 15 H 4.789634 4.471432 3.302087 2.164413 2.767036 16 H 4.816866 4.473883 3.286871 2.173757 2.821365 17 H 4.274768 3.025674 2.138684 3.037939 4.286388 18 O 5.152036 4.326586 2.920101 2.488745 3.752371 19 O 5.164090 4.209698 3.164118 3.362060 4.501691 6 7 8 9 10 6 C 0.000000 7 H 4.802386 0.000000 8 H 2.161144 4.692055 0.000000 9 H 3.402616 2.394470 2.476450 0.000000 10 C 4.297733 1.106489 4.646062 2.684943 0.000000 11 C 3.778171 4.058856 5.400006 4.727850 3.032941 12 H 2.150891 5.521676 4.300970 4.965093 4.690471 13 H 1.088351 5.868589 2.491532 4.301791 5.386045 14 S 5.287796 2.428614 6.081947 4.354253 1.829810 15 H 4.093406 4.730873 5.853398 5.389137 3.814711 16 H 4.141866 4.846333 5.883393 5.384063 3.758335 17 H 4.786366 1.773187 5.099933 3.133905 1.108679 18 O 4.921862 3.613696 6.218386 4.978933 2.622724 19 O 5.287761 2.939834 6.070249 4.576288 2.668619 11 12 13 14 15 11 C 0.000000 12 H 2.651189 0.000000 13 H 4.633744 2.475798 0.000000 14 S 2.694652 5.012861 6.331602 0.000000 15 H 1.111727 2.660289 4.821157 3.139603 0.000000 16 H 1.112185 2.741670 4.882422 3.535758 1.810098 17 H 3.393024 5.123978 5.852662 2.410767 4.351453 18 O 1.427661 4.066947 5.876163 1.683216 2.046911 19 O 3.153071 5.049698 6.256391 1.461419 3.139226 16 17 18 19 16 H 0.000000 17 H 3.829377 0.000000 18 O 1.988333 2.854259 0.000000 19 O 4.197142 3.580842 2.596421 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.919263 -0.870935 -0.144966 2 6 0 1.687739 -1.438449 0.178776 3 6 0 0.542455 -0.634434 0.328332 4 6 0 0.646997 0.755234 0.142885 5 6 0 1.892504 1.316176 -0.189145 6 6 0 3.023219 0.512334 -0.328795 7 1 0 -0.776450 -2.341331 0.365482 8 1 0 3.798061 -1.503865 -0.257316 9 1 0 1.611043 -2.516201 0.312711 10 6 0 -0.744424 -1.285031 0.693388 11 6 0 -0.512595 1.707509 0.257852 12 1 0 1.977717 2.391990 -0.341013 13 1 0 3.982219 0.959305 -0.583830 14 16 0 -2.176881 -0.394063 -0.015447 15 1 0 -0.656541 2.268484 -0.691108 16 1 0 -0.362155 2.433004 1.087298 17 1 0 -0.865947 -1.296475 1.795327 18 8 0 -1.773686 1.124955 0.587240 19 8 0 -2.052414 -0.432996 -1.471035 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0840558 0.7527284 0.6304036 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.5355752350 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.003907 -0.001545 -0.000206 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778641175062E-01 A.U. after 16 cycles NFock= 15 Conv=0.80D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000341716 -0.000229729 -0.000063507 2 6 -0.000270370 -0.000244400 0.000202404 3 6 -0.000618934 0.000429940 0.000156462 4 6 0.000378505 0.000096017 -0.000348455 5 6 -0.000309057 -0.000146473 -0.000057217 6 6 -0.000038046 0.000465022 -0.000040010 7 1 0.000006972 0.000221452 -0.000100254 8 1 -0.000031023 0.000027122 0.000035152 9 1 0.000019268 -0.000013710 -0.000105977 10 6 0.001130680 0.001099765 0.000600391 11 6 -0.000437624 0.000688282 0.000206455 12 1 0.000035162 0.000017900 0.000022065 13 1 0.000026007 -0.000040584 0.000005156 14 16 -0.000393222 -0.001070754 -0.001078097 15 1 0.000180778 -0.000333181 0.000318677 16 1 0.000054447 -0.000406198 -0.000060403 17 1 0.000188579 0.000039388 0.000076811 18 8 -0.000068021 -0.000606138 -0.000081443 19 8 -0.000195816 0.000006280 0.000311790 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130680 RMS 0.000389000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004947952 RMS 0.001044279 Search for a local minimum. Step number 56 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 50 51 53 52 54 55 56 DE= -7.85D-05 DEPred=-7.46D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-01 DXNew= 7.4447D-01 5.0470D-01 Trust test= 1.05D+00 RLast= 1.68D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 1 ITU= 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.01001 0.01226 0.01871 0.02010 Eigenvalues --- 0.02081 0.02137 0.02159 0.02230 0.02291 Eigenvalues --- 0.02864 0.04747 0.05313 0.07780 0.09472 Eigenvalues --- 0.11222 0.13341 0.14430 0.15764 0.15961 Eigenvalues --- 0.16001 0.16008 0.16160 0.17173 0.21993 Eigenvalues --- 0.22126 0.22764 0.23963 0.25168 0.25612 Eigenvalues --- 0.26048 0.28692 0.32709 0.33624 0.33673 Eigenvalues --- 0.33686 0.33710 0.35679 0.38367 0.40166 Eigenvalues --- 0.41159 0.41825 0.42304 0.44943 0.47157 Eigenvalues --- 0.48489 0.50820 0.65168 0.83439 1.35911 Eigenvalues --- 4.50649 RFO step: Lambda=-8.73538496D-05 EMin= 6.26239805D-04 Quartic linear search produced a step of 0.33465. Iteration 1 RMS(Cart)= 0.04756009 RMS(Int)= 0.00139519 Iteration 2 RMS(Cart)= 0.00259043 RMS(Int)= 0.00000927 Iteration 3 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000837 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63448 0.00012 0.00023 -0.00021 0.00001 2.63449 R2 2.64429 0.00073 -0.00035 0.00002 -0.00033 2.64396 R3 2.05755 0.00000 0.00004 -0.00009 -0.00005 2.05750 R4 2.65941 0.00009 -0.00024 0.00074 0.00050 2.65991 R5 2.05743 0.00002 -0.00016 0.00030 0.00014 2.05757 R6 2.65673 -0.00154 -0.00006 -0.00021 -0.00026 2.65647 R7 2.81093 0.00111 -0.00049 0.00182 0.00133 2.81226 R8 2.65652 -0.00016 -0.00003 -0.00019 -0.00021 2.65630 R9 2.84383 -0.00185 0.00060 -0.00096 -0.00035 2.84348 R10 2.63492 -0.00007 0.00016 -0.00018 -0.00003 2.63489 R11 2.05946 0.00000 -0.00007 0.00001 -0.00006 2.05940 R12 2.05669 -0.00003 0.00014 -0.00023 -0.00009 2.05660 R13 2.09096 -0.00022 0.00011 0.00111 0.00122 2.09218 R14 2.09510 -0.00005 -0.00006 0.00120 0.00114 2.09624 R15 2.10086 0.00004 -0.00082 0.00060 -0.00022 2.10064 R16 2.10173 -0.00016 0.00089 -0.00175 -0.00086 2.10087 R17 2.69789 -0.00045 -0.00038 -0.00015 -0.00053 2.69735 R18 3.18082 0.00004 0.00203 0.00144 0.00347 3.18429 R19 2.76168 0.00033 -0.00054 0.00217 0.00163 2.76331 A1 2.09273 0.00015 -0.00010 -0.00022 -0.00033 2.09240 A2 2.09476 -0.00003 0.00000 -0.00007 -0.00008 2.09468 A3 2.09570 -0.00012 0.00011 0.00029 0.00040 2.09610 A4 2.10716 -0.00054 -0.00011 0.00121 0.00110 2.10827 A5 2.08721 0.00030 -0.00019 -0.00077 -0.00096 2.08626 A6 2.08880 0.00024 0.00029 -0.00044 -0.00015 2.08865 A7 2.08311 0.00013 0.00038 -0.00163 -0.00125 2.08186 A8 2.07175 0.00196 -0.00108 -0.00408 -0.00516 2.06659 A9 2.12827 -0.00208 0.00068 0.00567 0.00635 2.13462 A10 2.08457 0.00103 -0.00039 0.00074 0.00034 2.08491 A11 2.16291 -0.00401 0.00058 0.00226 0.00282 2.16573 A12 2.03560 0.00298 -0.00022 -0.00307 -0.00330 2.03230 A13 2.10842 -0.00078 0.00014 0.00050 0.00065 2.10907 A14 2.08989 0.00036 0.00001 -0.00029 -0.00029 2.08960 A15 2.08487 0.00043 -0.00015 -0.00021 -0.00036 2.08452 A16 2.09036 0.00001 0.00008 -0.00058 -0.00050 2.08985 A17 2.09697 -0.00005 0.00004 0.00043 0.00047 2.09744 A18 2.09585 0.00004 -0.00011 0.00015 0.00004 2.09589 A19 1.94965 0.00016 -0.00049 -0.00380 -0.00430 1.94534 A20 1.92119 0.00035 -0.00156 -0.00167 -0.00324 1.91795 A21 1.85617 -0.00012 0.00021 -0.00163 -0.00144 1.85474 A22 1.93249 0.00045 0.00061 -0.00366 -0.00305 1.92945 A23 1.94499 0.00145 -0.00062 0.00264 0.00200 1.94699 A24 2.02647 -0.00495 -0.00077 -0.00751 -0.00829 2.01818 A25 1.90175 0.00008 -0.00328 0.00676 0.00348 1.90523 A26 1.86342 0.00231 0.00435 0.00517 0.00951 1.87293 A27 1.78605 0.00088 -0.00043 -0.00232 -0.00276 1.78328 A28 1.93935 -0.00030 -0.00009 -0.00850 -0.00859 1.93077 A29 2.09119 -0.00187 -0.00516 -0.01047 -0.01564 2.07555 D1 -0.00367 -0.00009 -0.00022 0.00145 0.00123 -0.00244 D2 3.13297 -0.00018 -0.00151 0.00224 0.00072 3.13369 D3 3.14099 0.00004 -0.00014 0.00196 0.00183 -3.14037 D4 -0.00556 -0.00005 -0.00143 0.00276 0.00132 -0.00424 D5 -0.00186 0.00009 0.00063 -0.00082 -0.00019 -0.00205 D6 -3.13917 0.00010 0.00063 -0.00190 -0.00127 -3.14044 D7 3.13666 -0.00003 0.00055 -0.00133 -0.00079 3.13587 D8 -0.00065 -0.00003 0.00055 -0.00241 -0.00187 -0.00251 D9 0.00424 -0.00010 -0.00086 -0.00043 -0.00129 0.00295 D10 -3.12653 -0.00050 0.00040 0.00327 0.00364 -3.12288 D11 -3.13239 -0.00001 0.00044 -0.00123 -0.00078 -3.13318 D12 0.02002 -0.00040 0.00170 0.00247 0.00415 0.02418 D13 0.00067 0.00027 0.00151 -0.00119 0.00032 0.00100 D14 3.12585 0.00007 -0.00127 -0.00721 -0.00849 3.11736 D15 3.13108 0.00071 0.00020 -0.00508 -0.00489 3.12619 D16 -0.02693 0.00051 -0.00258 -0.01109 -0.01370 -0.04063 D17 -0.45792 0.00014 -0.01147 -0.03587 -0.04735 -0.50526 D18 1.60002 0.00030 -0.01253 -0.04135 -0.05386 1.54615 D19 2.69480 -0.00029 -0.01017 -0.03202 -0.04220 2.65259 D20 -1.53046 -0.00012 -0.01123 -0.03750 -0.04872 -1.57917 D21 -0.00622 -0.00027 -0.00112 0.00183 0.00070 -0.00551 D22 3.13401 -0.00017 -0.00006 0.00081 0.00076 3.13477 D23 -3.13257 -0.00002 0.00146 0.00736 0.00880 -3.12377 D24 0.00765 0.00008 0.00253 0.00635 0.00886 0.01651 D25 -2.11869 0.00146 0.01316 0.08168 0.09484 -2.02385 D26 2.04470 0.00005 0.01736 0.07380 0.09115 2.13586 D27 0.00939 0.00121 0.01891 0.08001 0.09892 0.10831 D28 1.00691 0.00125 0.01045 0.07585 0.08630 1.09321 D29 -1.11288 -0.00016 0.01464 0.06797 0.08261 -1.03027 D30 3.13499 0.00100 0.01619 0.07419 0.09038 -3.05782 D31 0.00683 0.00008 0.00005 -0.00082 -0.00078 0.00606 D32 -3.13904 0.00008 0.00004 0.00026 0.00030 -3.13874 D33 -3.13340 -0.00002 -0.00102 0.00019 -0.00083 -3.13423 D34 0.00392 -0.00002 -0.00102 0.00127 0.00025 0.00416 D35 -0.62318 0.00147 -0.02073 -0.08971 -0.11042 -0.73360 D36 1.54105 0.00046 -0.01704 -0.09561 -0.11266 1.42839 D37 -2.74531 0.00180 -0.01922 -0.08715 -0.10639 -2.85169 D38 -0.94619 0.00032 0.00645 0.04708 0.05353 -0.89266 Item Value Threshold Converged? Maximum Force 0.004948 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.153709 0.001800 NO RMS Displacement 0.048676 0.001200 NO Predicted change in Energy=-4.351580D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.334690 -2.816695 0.196146 2 6 0 -1.964844 -2.836574 -0.062082 3 6 0 -1.254940 -1.640607 -0.278726 4 6 0 -1.941456 -0.414907 -0.229094 5 6 0 -3.321721 -0.405977 0.036721 6 6 0 -4.017314 -1.596364 0.244739 7 1 0 0.658241 -2.618211 -0.105446 8 1 0 -3.871082 -3.749374 0.363006 9 1 0 -1.437940 -3.788967 -0.091267 10 6 0 0.201231 -1.725194 -0.573852 11 6 0 -1.286074 0.926858 -0.414236 12 1 0 -3.857066 0.542148 0.082538 13 1 0 -5.086448 -1.575305 0.447018 14 16 0 1.114107 -0.213278 -0.036979 15 1 0 -1.362270 1.530056 0.516371 16 1 0 -1.744181 1.492714 -1.254408 17 1 0 0.359244 -1.832233 -1.666594 18 8 0 0.091072 0.895071 -0.788221 19 8 0 0.990381 -0.124812 1.417371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394115 0.000000 3 C 2.435990 1.407564 0.000000 4 C 2.809007 2.427532 1.405742 0.000000 5 C 2.416019 2.785441 2.428045 1.405656 0.000000 6 C 1.399123 2.417622 2.811883 2.435066 1.394325 7 H 4.009221 2.632515 2.155457 3.410024 4.555687 8 H 1.088783 2.155840 3.420952 3.897783 3.403904 9 H 2.150716 1.088821 2.164273 3.414207 3.874226 10 C 3.779816 2.487761 1.488183 2.535117 3.811079 11 C 4.310868 3.840333 2.571227 1.504704 2.474605 12 H 3.401119 3.875201 3.415551 2.163938 1.089786 13 H 2.161629 3.405054 3.900182 3.419741 2.156370 14 S 5.159838 4.045028 2.776346 3.068229 4.440623 15 H 4.784060 4.445802 3.270597 2.161956 2.796022 16 H 4.817140 4.495895 3.317984 2.174674 2.785799 17 H 4.252542 2.997423 2.137402 3.060791 4.299417 18 O 5.146070 4.321950 2.915648 2.481902 3.744385 19 O 5.238689 4.275019 3.196223 3.375007 4.536460 6 7 8 9 10 6 C 0.000000 7 H 4.798710 0.000000 8 H 2.161209 4.691880 0.000000 9 H 3.401996 2.401009 2.475502 0.000000 10 C 4.299164 1.107133 4.643139 2.679352 0.000000 11 C 3.776317 4.055025 5.399399 4.729310 3.044821 12 H 2.150633 5.514635 4.300700 4.963963 4.694833 13 H 1.088305 5.864667 2.492137 4.301355 5.387410 14 S 5.322009 2.448715 6.125037 4.393341 1.845932 15 H 4.110662 4.655882 5.847225 5.354153 3.772237 16 H 4.117886 4.898107 5.883811 5.416903 3.821350 17 H 4.781536 1.773230 5.068566 3.088743 1.109284 18 O 4.914580 3.623675 6.212477 4.976328 2.631327 19 O 5.349536 2.940464 6.154913 4.647447 2.673752 11 12 13 14 15 11 C 0.000000 12 H 2.646655 0.000000 13 H 4.630920 2.475446 0.000000 14 S 2.683860 5.029663 6.366809 0.000000 15 H 1.111613 2.718121 4.849493 3.078612 0.000000 16 H 1.111730 2.674936 4.845446 3.544341 1.811880 17 H 3.447906 5.145329 5.847130 2.417949 4.362789 18 O 1.427378 4.058395 5.868159 1.685053 2.053624 19 O 3.105325 5.071918 6.322449 1.462282 3.014192 16 17 18 19 16 H 0.000000 17 H 3.955953 0.000000 18 O 1.985614 2.877784 0.000000 19 O 4.151220 3.581125 2.591053 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.939546 -0.860185 -0.142340 2 6 0 1.706935 -1.439785 0.154796 3 6 0 0.552844 -0.646429 0.295849 4 6 0 0.651262 0.746048 0.130224 5 6 0 1.898031 1.319585 -0.173897 6 6 0 3.036725 0.525884 -0.306396 7 1 0 -0.758902 -2.356273 0.253962 8 1 0 3.823968 -1.486047 -0.249777 9 1 0 1.636451 -2.519767 0.273961 10 6 0 -0.730549 -1.318004 0.637284 11 6 0 -0.515449 1.691346 0.226826 12 1 0 1.978112 2.397929 -0.309532 13 1 0 3.996391 0.983182 -0.539478 14 16 0 -2.196558 -0.389315 0.008141 15 1 0 -0.695918 2.189561 -0.750363 16 1 0 -0.349711 2.466357 1.006462 17 1 0 -0.837125 -1.390495 1.739054 18 8 0 -1.750571 1.107573 0.640457 19 8 0 -2.109979 -0.378345 -1.451535 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1083787 0.7448993 0.6239654 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2818033812 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.007506 -0.002564 -0.000119 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.777741237110E-01 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000449523 -0.000265834 -0.000009118 2 6 -0.000319969 -0.000367391 0.000261607 3 6 0.000424777 0.001032859 0.000164977 4 6 0.000076002 -0.000245091 -0.000051827 5 6 -0.000606728 -0.000282163 -0.000021048 6 6 -0.000107323 0.000528913 -0.000091460 7 1 0.000272744 0.001620362 0.000127629 8 1 -0.000049837 0.000035541 -0.000010045 9 1 0.000029295 0.000015039 -0.000121374 10 6 0.003476156 0.004490005 0.000633858 11 6 -0.000017113 0.000387644 -0.000001286 12 1 -0.000004212 0.000032615 0.000030974 13 1 0.000029987 -0.000055955 0.000031197 14 16 -0.005015891 -0.006883977 -0.001732276 15 1 0.000210160 -0.000106483 0.000240808 16 1 0.000042964 -0.000140107 -0.000113685 17 1 0.000157590 0.000188364 0.000598579 18 8 0.000484262 -0.000330312 0.000061119 19 8 0.000467612 0.000345971 0.000001371 ------------------------------------------------------------------- Cartesian Forces: Max 0.006883977 RMS 0.001420463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027077015 RMS 0.005417123 Search for a local minimum. Step number 57 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 45 50 51 53 52 54 55 57 56 DE= 9.00D-05 DEPred=-4.35D-05 R=-2.07D+00 Trust test=-2.07D+00 RLast= 3.15D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 1 ITU= 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64112. Iteration 1 RMS(Cart)= 0.03191975 RMS(Int)= 0.00057018 Iteration 2 RMS(Cart)= 0.00102755 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 0.00136 -0.00001 0.00000 -0.00001 2.63449 R2 2.64396 0.00267 0.00021 0.00000 0.00021 2.64417 R3 2.05750 -0.00001 0.00003 0.00000 0.00003 2.05753 R4 2.65991 -0.00042 -0.00032 0.00000 -0.00032 2.65959 R5 2.05757 0.00000 -0.00009 0.00000 -0.00009 2.05748 R6 2.65647 -0.00645 0.00017 0.00000 0.00017 2.65663 R7 2.81226 0.00319 -0.00085 0.00000 -0.00085 2.81141 R8 2.65630 -0.00107 0.00014 0.00000 0.00014 2.65644 R9 2.84348 -0.00748 0.00023 0.00000 0.00023 2.84371 R10 2.63489 0.00053 0.00002 0.00000 0.00002 2.63491 R11 2.05940 0.00003 0.00004 0.00000 0.00004 2.05944 R12 2.05660 -0.00002 0.00006 0.00000 0.00006 2.05665 R13 2.09218 -0.00114 -0.00078 0.00000 -0.00078 2.09140 R14 2.09624 -0.00059 -0.00073 0.00000 -0.00073 2.09551 R15 2.10064 0.00013 0.00014 0.00000 0.00014 2.10078 R16 2.10087 0.00000 0.00055 0.00000 0.00055 2.10142 R17 2.69735 -0.00333 0.00034 0.00000 0.00034 2.69770 R18 3.18429 0.00077 -0.00223 0.00000 -0.00223 3.18206 R19 2.76331 -0.00002 -0.00105 0.00000 -0.00105 2.76227 A1 2.09240 0.00086 0.00021 0.00000 0.00021 2.09261 A2 2.09468 -0.00037 0.00005 0.00000 0.00005 2.09473 A3 2.09610 -0.00049 -0.00026 0.00000 -0.00026 2.09584 A4 2.10827 -0.00238 -0.00071 0.00000 -0.00071 2.10756 A5 2.08626 0.00124 0.00061 0.00000 0.00061 2.08687 A6 2.08865 0.00113 0.00010 0.00000 0.00010 2.08875 A7 2.08186 0.00024 0.00080 0.00000 0.00080 2.08266 A8 2.06659 0.00959 0.00331 0.00000 0.00331 2.06990 A9 2.13462 -0.00981 -0.00407 0.00000 -0.00407 2.13055 A10 2.08491 0.00528 -0.00022 0.00000 -0.00022 2.08469 A11 2.16573 -0.02165 -0.00181 0.00000 -0.00181 2.16392 A12 2.03230 0.01635 0.00212 0.00000 0.00212 2.03442 A13 2.10907 -0.00401 -0.00041 0.00000 -0.00041 2.10865 A14 2.08960 0.00200 0.00018 0.00000 0.00018 2.08979 A15 2.08452 0.00201 0.00023 0.00000 0.00023 2.08475 A16 2.08985 0.00000 0.00032 0.00000 0.00032 2.09017 A17 2.09744 -0.00006 -0.00030 0.00000 -0.00030 2.09714 A18 2.09589 0.00006 -0.00003 0.00000 -0.00003 2.09587 A19 1.94534 0.00128 0.00276 0.00000 0.00276 1.94811 A20 1.91795 0.00051 0.00208 0.00000 0.00208 1.92003 A21 1.85474 0.00001 0.00092 0.00000 0.00093 1.85566 A22 1.92945 0.00361 0.00195 0.00000 0.00195 1.93140 A23 1.94699 0.00882 -0.00128 0.00000 -0.00128 1.94571 A24 2.01818 -0.02708 0.00531 0.00000 0.00532 2.02349 A25 1.90523 -0.00146 -0.00223 0.00000 -0.00223 1.90300 A26 1.87293 0.01060 -0.00610 0.00000 -0.00610 1.86684 A27 1.78328 0.00638 0.00177 0.00000 0.00178 1.78506 A28 1.93077 0.00019 0.00550 0.00000 0.00550 1.93627 A29 2.07555 -0.01458 0.01003 0.00000 0.01003 2.08558 D1 -0.00244 -0.00031 -0.00079 0.00000 -0.00079 -0.00323 D2 3.13369 -0.00052 -0.00046 0.00000 -0.00046 3.13323 D3 -3.14037 0.00002 -0.00117 0.00000 -0.00117 -3.14154 D4 -0.00424 -0.00019 -0.00085 0.00000 -0.00085 -0.00508 D5 -0.00205 0.00020 0.00012 0.00000 0.00012 -0.00193 D6 -3.14044 0.00031 0.00081 0.00000 0.00081 -3.13963 D7 3.13587 -0.00012 0.00051 0.00000 0.00051 3.13638 D8 -0.00251 -0.00002 0.00120 0.00000 0.00120 -0.00132 D9 0.00295 -0.00014 0.00083 0.00000 0.00083 0.00378 D10 -3.12288 -0.00118 -0.00234 0.00000 -0.00233 -3.12521 D11 -3.13318 0.00007 0.00050 0.00000 0.00050 -3.13268 D12 0.02418 -0.00097 -0.00266 0.00000 -0.00266 0.02152 D13 0.00100 0.00069 -0.00021 0.00000 -0.00021 0.00079 D14 3.11736 -0.00002 0.00544 0.00000 0.00545 3.12281 D15 3.12619 0.00196 0.00313 0.00000 0.00314 3.12933 D16 -0.04063 0.00125 0.00879 0.00000 0.00879 -0.03184 D17 -0.50526 -0.00040 0.03036 0.00000 0.03036 -0.47491 D18 1.54615 0.00072 0.03453 0.00000 0.03453 1.58069 D19 2.65259 -0.00158 0.02706 0.00000 0.02706 2.67965 D20 -1.57917 -0.00046 0.03123 0.00000 0.03123 -1.54794 D21 -0.00551 -0.00079 -0.00045 0.00000 -0.00045 -0.00596 D22 3.13477 -0.00057 -0.00049 0.00000 -0.00049 3.13428 D23 -3.12377 0.00040 -0.00564 0.00000 -0.00564 -3.12941 D24 0.01651 0.00062 -0.00568 0.00000 -0.00568 0.01083 D25 -2.02385 0.00587 -0.06080 0.00000 -0.06080 -2.08465 D26 2.13586 -0.00081 -0.05844 0.00000 -0.05844 2.07742 D27 0.10831 0.00277 -0.06342 0.00000 -0.06342 0.04489 D28 1.09321 0.00505 -0.05533 0.00000 -0.05533 1.03788 D29 -1.03027 -0.00163 -0.05296 0.00000 -0.05296 -1.08323 D30 -3.05782 0.00195 -0.05795 0.00000 -0.05795 -3.11576 D31 0.00606 0.00033 0.00050 0.00000 0.00050 0.00655 D32 -3.13874 0.00023 -0.00019 0.00000 -0.00019 -3.13893 D33 -3.13423 0.00011 0.00053 0.00000 0.00053 -3.13369 D34 0.00416 0.00000 -0.00016 0.00000 -0.00016 0.00401 D35 -0.73360 0.00794 0.07079 0.00000 0.07079 -0.66281 D36 1.42839 0.00213 0.07223 0.00000 0.07223 1.50062 D37 -2.85169 0.00736 0.06821 0.00000 0.06821 -2.78348 D38 -0.89266 -0.00149 -0.03432 0.00000 -0.03432 -0.92698 Item Value Threshold Converged? Maximum Force 0.027077 0.000450 NO RMS Force 0.005417 0.000300 NO Maximum Displacement 0.100143 0.001800 NO RMS Displacement 0.031478 0.001200 NO Predicted change in Energy=-6.553299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.328924 -2.815149 0.206985 2 6 0 -1.960980 -2.834775 -0.061133 3 6 0 -1.254345 -1.638492 -0.285475 4 6 0 -1.940988 -0.412895 -0.232667 5 6 0 -3.319216 -0.404329 0.043893 6 6 0 -4.012063 -1.595110 0.258770 7 1 0 0.660377 -2.621422 -0.147354 8 1 0 -3.863770 -3.747841 0.378774 9 1 0 -1.433216 -3.786569 -0.092424 10 6 0 0.200134 -1.716689 -0.588334 11 6 0 -1.286404 0.927274 -0.432573 12 1 0 -3.854856 0.543500 0.092739 13 1 0 -5.079597 -1.574747 0.469553 14 16 0 1.102371 -0.233193 0.000399 15 1 0 -1.403808 1.560246 0.473744 16 1 0 -1.715129 1.463430 -1.307401 17 1 0 0.356218 -1.790001 -1.683740 18 8 0 0.106304 0.901542 -0.745029 19 8 0 0.962142 -0.176431 1.454278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394110 0.000000 3 C 2.435347 1.407393 0.000000 4 C 2.809001 2.428029 1.405829 0.000000 5 C 2.416350 2.786198 2.428031 1.405728 0.000000 6 C 1.399235 2.417860 2.811244 2.434850 1.394334 7 H 4.009689 2.631439 2.156708 3.413498 4.559522 8 H 1.088800 2.155880 3.420479 3.897797 3.404079 9 H 2.151049 1.088774 2.164139 3.414554 3.874936 10 C 3.780661 2.489673 1.487733 2.531952 3.808914 11 C 4.311225 3.840056 2.570180 1.504824 2.476391 12 H 3.401498 3.875975 3.415669 2.164133 1.089806 13 H 2.161572 3.405153 3.899574 3.419631 2.156387 14 S 5.132792 4.019470 2.758750 3.057556 4.425112 15 H 4.787621 4.462369 3.291000 2.163530 2.777250 16 H 4.817047 4.481985 3.298269 2.174089 2.808490 17 H 4.266853 3.015595 2.138226 3.046176 4.291109 18 O 5.149846 4.324516 2.917933 2.486295 3.749918 19 O 5.189588 4.231773 3.174458 3.365986 4.513441 6 7 8 9 10 6 C 0.000000 7 H 4.801037 0.000000 8 H 2.161168 4.691859 0.000000 9 H 3.402394 2.396606 2.476110 0.000000 10 C 4.298252 1.106720 4.645018 2.682940 0.000000 11 C 3.777512 4.057654 5.399797 4.728380 3.037203 12 H 2.150799 5.519213 4.300873 4.964688 4.692042 13 H 1.088334 5.867146 2.491749 4.301635 5.386542 14 S 5.298964 2.433275 6.095776 4.366269 1.833412 15 H 4.099449 4.704569 5.851173 5.376787 3.799861 16 H 4.133215 4.865671 5.883638 5.396122 3.781328 17 H 4.784684 1.773205 5.088752 3.117795 1.108896 18 O 4.919536 3.616005 6.216204 4.977389 2.624594 19 O 5.308918 2.938412 6.099271 4.600340 2.669329 11 12 13 14 15 11 C 0.000000 12 H 2.649562 0.000000 13 H 4.632737 2.475672 0.000000 14 S 2.690798 5.018554 6.343233 0.000000 15 H 1.111686 2.680778 4.831110 3.117918 0.000000 16 H 1.112022 2.717553 4.869059 3.539375 1.810738 17 H 3.412801 5.131691 5.850734 2.411788 4.356212 18 O 1.427560 4.064583 5.873737 1.683875 2.049326 19 O 3.135974 5.057229 6.279139 1.461729 3.094384 16 17 18 19 16 H 0.000000 17 H 3.875167 0.000000 18 O 1.987360 2.861476 0.000000 19 O 4.181363 3.580211 2.594501 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.925946 -0.867595 -0.143967 2 6 0 1.693804 -1.439067 0.170337 3 6 0 0.545597 -0.638503 0.316869 4 6 0 0.648421 0.752161 0.138442 5 6 0 1.894611 1.317243 -0.183683 6 6 0 3.027947 0.516669 -0.320790 7 1 0 -0.771366 -2.346403 0.325736 8 1 0 3.806567 -1.498278 -0.254566 9 1 0 1.618967 -2.517614 0.299040 10 6 0 -0.740291 -1.296226 0.673577 11 6 0 -0.513486 1.702279 0.246817 12 1 0 1.978356 2.393957 -0.329799 13 1 0 3.987371 0.967054 -0.568034 14 16 0 -2.182993 -0.392620 -0.007235 15 1 0 -0.670499 2.240982 -0.712867 16 1 0 -0.357103 2.445867 1.058737 17 1 0 -0.856506 -1.329480 1.775865 18 8 0 -1.765710 1.118836 0.606616 19 8 0 -2.072190 -0.413327 -1.464611 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0926633 0.7501996 0.6282898 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4650356864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002653 -0.000876 0.000011 Ang= -0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004849 0.001687 0.000130 Ang= 0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.778820633772E-01 A.U. after 13 cycles NFock= 12 Conv=0.31D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378692 -0.000242830 -0.000043540 2 6 -0.000285556 -0.000284118 0.000221549 3 6 -0.000352754 0.000592226 0.000161701 4 6 0.000276638 -0.000032955 -0.000253607 5 6 -0.000414709 -0.000194293 -0.000043812 6 6 -0.000059493 0.000487699 -0.000058697 7 1 0.000074621 0.000577414 -0.000025108 8 1 -0.000037970 0.000029755 0.000019079 9 1 0.000022318 -0.000004114 -0.000111946 10 6 0.001724690 0.001891463 0.000568703 11 6 -0.000255211 0.000591948 0.000140968 12 1 0.000022976 0.000024942 0.000025004 13 1 0.000026154 -0.000045991 0.000014769 14 16 -0.001567092 -0.002531824 -0.001227330 15 1 0.000188876 -0.000257977 0.000288102 16 1 0.000053134 -0.000311907 -0.000081585 17 1 0.000159489 0.000051663 0.000197076 18 8 0.000040319 -0.000462459 -0.000050973 19 8 0.000004877 0.000121357 0.000259646 ------------------------------------------------------------------- Cartesian Forces: Max 0.002531824 RMS 0.000595568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010333758 RMS 0.002088418 Search for a local minimum. Step number 58 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 53 52 54 55 57 56 58 ITU= 0 -1 1 1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 1 ITU= 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.00963 0.01264 0.01829 0.02011 Eigenvalues --- 0.02076 0.02139 0.02158 0.02248 0.02276 Eigenvalues --- 0.02723 0.04520 0.05317 0.07690 0.09052 Eigenvalues --- 0.10748 0.13009 0.14329 0.15672 0.15894 Eigenvalues --- 0.16000 0.16007 0.16099 0.17196 0.21864 Eigenvalues --- 0.21999 0.22724 0.23629 0.25068 0.25583 Eigenvalues --- 0.26190 0.28670 0.32601 0.33603 0.33666 Eigenvalues --- 0.33686 0.33704 0.35477 0.38367 0.40099 Eigenvalues --- 0.41385 0.41869 0.42244 0.45079 0.47059 Eigenvalues --- 0.48482 0.50701 0.64242 0.81420 1.31922 Eigenvalues --- 8.84094 RFO step: Lambda=-7.09501807D-05 EMin= 1.36634746D-03 Quartic linear search produced a step of -0.00258. Iteration 1 RMS(Cart)= 0.01854827 RMS(Int)= 0.00019816 Iteration 2 RMS(Cart)= 0.00035564 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63449 0.00041 0.00000 -0.00003 -0.00003 2.63446 R2 2.64417 0.00120 0.00000 0.00015 0.00015 2.64432 R3 2.05753 0.00000 0.00000 0.00004 0.00004 2.05758 R4 2.65959 -0.00003 0.00000 0.00010 0.00010 2.65968 R5 2.05748 0.00002 0.00000 -0.00029 -0.00029 2.05719 R6 2.65663 -0.00269 0.00000 -0.00079 -0.00079 2.65584 R7 2.81141 0.00163 0.00000 0.00146 0.00146 2.81287 R8 2.65644 -0.00034 0.00000 -0.00027 -0.00027 2.65617 R9 2.84371 -0.00312 0.00000 -0.00238 -0.00237 2.84133 R10 2.63491 0.00007 0.00000 -0.00039 -0.00039 2.63452 R11 2.05944 0.00001 0.00000 -0.00026 -0.00026 2.05917 R12 2.05665 -0.00002 0.00000 0.00015 0.00015 2.05680 R13 2.09140 -0.00045 0.00000 0.00033 0.00033 2.09173 R14 2.09551 -0.00018 0.00000 -0.00039 -0.00039 2.09512 R15 2.10078 0.00007 0.00000 -0.00151 -0.00151 2.09927 R16 2.10142 -0.00011 0.00000 0.00052 0.00052 2.10194 R17 2.69770 -0.00121 0.00000 0.00072 0.00072 2.69841 R18 3.18206 0.00027 0.00000 0.00134 0.00134 3.18340 R19 2.76227 0.00026 0.00000 0.00026 0.00026 2.76253 A1 2.09261 0.00033 0.00000 0.00006 0.00006 2.09267 A2 2.09473 -0.00011 0.00000 0.00030 0.00030 2.09503 A3 2.09584 -0.00022 0.00000 -0.00036 -0.00036 2.09548 A4 2.10756 -0.00097 0.00000 -0.00074 -0.00074 2.10682 A5 2.08687 0.00053 0.00000 0.00014 0.00014 2.08701 A6 2.08875 0.00045 0.00000 0.00059 0.00059 2.08934 A7 2.08266 0.00015 0.00000 0.00067 0.00066 2.08333 A8 2.06990 0.00376 0.00000 -0.00242 -0.00241 2.06749 A9 2.13055 -0.00390 -0.00001 0.00169 0.00168 2.13223 A10 2.08469 0.00205 0.00000 0.00002 0.00002 2.08471 A11 2.16392 -0.00825 0.00000 -0.00071 -0.00071 2.16321 A12 2.03442 0.00620 0.00000 0.00065 0.00065 2.03507 A13 2.10865 -0.00156 0.00000 -0.00028 -0.00028 2.10837 A14 2.08979 0.00075 0.00000 -0.00018 -0.00018 2.08961 A15 2.08475 0.00081 0.00000 0.00046 0.00046 2.08521 A16 2.09017 0.00001 0.00000 0.00028 0.00028 2.09046 A17 2.09714 -0.00005 0.00000 -0.00043 -0.00043 2.09671 A18 2.09587 0.00004 0.00000 0.00015 0.00015 2.09601 A19 1.94811 0.00044 0.00000 -0.00346 -0.00346 1.94465 A20 1.92003 0.00034 0.00000 -0.00286 -0.00286 1.91717 A21 1.85566 -0.00008 0.00000 -0.00034 -0.00035 1.85531 A22 1.93140 0.00129 0.00000 -0.00163 -0.00162 1.92977 A23 1.94571 0.00321 0.00000 -0.00119 -0.00120 1.94451 A24 2.02349 -0.01033 0.00001 -0.00475 -0.00475 2.01875 A25 1.90300 -0.00031 0.00000 -0.00015 -0.00016 1.90285 A26 1.86684 0.00432 -0.00001 0.00688 0.00687 1.87371 A27 1.78506 0.00221 0.00000 0.00147 0.00146 1.78652 A28 1.93627 -0.00017 0.00001 -0.00186 -0.00185 1.93442 A29 2.08558 -0.00515 0.00001 -0.00459 -0.00457 2.08100 D1 -0.00323 -0.00014 0.00000 0.00123 0.00122 -0.00201 D2 3.13323 -0.00025 0.00000 -0.00040 -0.00040 3.13283 D3 -3.14154 0.00003 0.00000 0.00178 0.00178 -3.13977 D4 -0.00508 -0.00008 0.00000 0.00016 0.00015 -0.00493 D5 -0.00193 0.00012 0.00000 0.00153 0.00153 -0.00040 D6 -3.13963 0.00015 0.00000 0.00119 0.00119 -3.13844 D7 3.13638 -0.00005 0.00000 0.00098 0.00098 3.13736 D8 -0.00132 -0.00002 0.00000 0.00064 0.00064 -0.00068 D9 0.00378 -0.00010 0.00000 -0.00377 -0.00376 0.00001 D10 -3.12521 -0.00065 0.00000 0.00107 0.00107 -3.12415 D11 -3.13268 0.00001 0.00000 -0.00214 -0.00214 -3.13481 D12 0.02152 -0.00054 0.00000 0.00270 0.00269 0.02421 D13 0.00079 0.00036 0.00000 0.00354 0.00354 0.00433 D14 3.12281 0.00002 0.00001 0.00134 0.00135 3.12416 D15 3.12933 0.00099 0.00000 -0.00151 -0.00151 3.12782 D16 -0.03184 0.00065 0.00001 -0.00371 -0.00370 -0.03554 D17 -0.47491 -0.00001 0.00004 -0.02142 -0.02138 -0.49628 D18 1.58069 0.00038 0.00005 -0.02581 -0.02575 1.55493 D19 2.67965 -0.00061 0.00004 -0.01643 -0.01639 2.66326 D20 -1.54794 -0.00022 0.00005 -0.02082 -0.02077 -1.56871 D21 -0.00596 -0.00039 0.00000 -0.00083 -0.00083 -0.00680 D22 3.13428 -0.00026 0.00000 0.00009 0.00009 3.13437 D23 -3.12941 0.00009 -0.00001 0.00122 0.00121 -3.12820 D24 0.01083 0.00021 -0.00001 0.00214 0.00213 0.01296 D25 -2.08465 0.00252 -0.00009 0.03309 0.03301 -2.05165 D26 2.07742 -0.00017 -0.00008 0.03523 0.03514 2.11256 D27 0.04489 0.00161 -0.00009 0.03744 0.03734 0.08223 D28 1.03788 0.00215 -0.00008 0.03095 0.03087 1.06875 D29 -1.08323 -0.00054 -0.00008 0.03308 0.03301 -1.05023 D30 -3.11576 0.00124 -0.00008 0.03529 0.03521 -3.08055 D31 0.00655 0.00014 0.00000 -0.00173 -0.00172 0.00483 D32 -3.13893 0.00011 0.00000 -0.00138 -0.00138 -3.14032 D33 -3.13369 0.00002 0.00000 -0.00264 -0.00264 -3.13634 D34 0.00401 -0.00001 0.00000 -0.00230 -0.00230 0.00170 D35 -0.66281 0.00289 0.00010 -0.04000 -0.03989 -0.70271 D36 1.50062 0.00082 0.00010 -0.04000 -0.03990 1.46072 D37 -2.78348 0.00307 0.00010 -0.03692 -0.03681 -2.82030 D38 -0.92698 -0.00025 -0.00005 0.01731 0.01726 -0.90972 Item Value Threshold Converged? Maximum Force 0.010334 0.000450 NO RMS Force 0.002088 0.000300 NO Maximum Displacement 0.056093 0.001800 NO RMS Displacement 0.018707 0.001200 NO Predicted change in Energy=-3.593448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.331442 -2.815695 0.198782 2 6 0 -1.962256 -2.834719 -0.062886 3 6 0 -1.255009 -1.637205 -0.278895 4 6 0 -1.942244 -0.412300 -0.228921 5 6 0 -3.321667 -0.404440 0.040884 6 6 0 -4.014802 -1.595697 0.250806 7 1 0 0.658847 -2.614687 -0.117671 8 1 0 -3.867387 -3.748626 0.365934 9 1 0 -1.434321 -3.786246 -0.094028 10 6 0 0.201244 -1.717300 -0.576490 11 6 0 -1.286419 0.926802 -0.422346 12 1 0 -3.857725 0.543111 0.087395 13 1 0 -5.083188 -1.576259 0.457719 14 16 0 1.107729 -0.229008 -0.024274 15 1 0 -1.381150 1.544105 0.496368 16 1 0 -1.734575 1.478669 -1.277800 17 1 0 0.357248 -1.812974 -1.669969 18 8 0 0.097660 0.892886 -0.771892 19 8 0 0.983706 -0.152069 1.430288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394096 0.000000 3 C 2.434869 1.407444 0.000000 4 C 2.808755 2.428185 1.405411 0.000000 5 C 2.416440 2.786580 2.427559 1.405583 0.000000 6 C 1.399315 2.417959 2.810474 2.434350 1.394129 7 H 4.007861 2.630893 2.155066 3.410068 4.555746 8 H 1.088824 2.156070 3.420296 3.897576 3.403976 9 H 2.150994 1.088618 2.164418 3.414629 3.875164 10 C 3.779866 2.488603 1.488507 2.533451 3.809942 11 C 4.309780 3.838621 2.568209 1.503568 2.475686 12 H 3.401611 3.876225 3.414978 2.163778 1.089667 13 H 2.161450 3.405139 3.898881 3.419328 2.156356 14 S 5.142659 4.026913 2.762315 3.062322 4.433348 15 H 4.785400 4.452477 3.276840 2.160647 2.787453 16 H 4.813715 4.487001 3.307033 2.172335 2.793544 17 H 4.254893 3.001130 2.136669 3.053878 4.294811 18 O 5.143397 4.317521 2.911035 2.481842 3.746393 19 O 5.218430 4.254982 3.184145 3.373705 4.531045 6 7 8 9 10 6 C 0.000000 7 H 4.797615 0.000000 8 H 2.161039 4.691107 0.000000 9 H 3.402396 2.398847 2.476447 0.000000 10 C 4.298168 1.106896 4.644159 2.681116 0.000000 11 C 3.776269 4.052041 5.398371 4.726785 3.037792 12 H 2.150784 5.514813 4.300777 4.964790 4.693126 13 H 1.088412 5.863478 2.491139 4.301477 5.386530 14 S 5.308845 2.429338 6.106698 4.372737 1.828024 15 H 4.105457 4.672706 5.849050 5.363212 3.780445 16 H 4.121626 4.881591 5.880082 5.404702 3.801770 17 H 4.780314 1.772946 5.073381 3.096307 1.108687 18 O 4.914397 3.611926 6.209661 4.969985 2.619539 19 O 5.334821 2.926806 6.131980 4.623596 2.662584 11 12 13 14 15 11 C 0.000000 12 H 2.649277 0.000000 13 H 4.631985 2.476011 0.000000 14 S 2.688179 5.026368 6.354122 0.000000 15 H 1.110888 2.702346 4.841823 3.099923 0.000000 16 H 1.112296 2.691988 4.853641 3.544881 1.810211 17 H 3.429953 5.138625 5.846490 2.404264 4.357181 18 O 1.427939 4.062732 5.869397 1.684583 2.054131 19 O 3.122448 5.072090 6.307251 1.461867 3.056429 16 17 18 19 16 H 0.000000 17 H 3.919749 0.000000 18 O 1.989012 2.862797 0.000000 19 O 4.169185 3.572485 2.593571 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.930736 -0.868043 -0.139587 2 6 0 1.696541 -1.440825 0.164035 3 6 0 0.547097 -0.640433 0.302054 4 6 0 0.651252 0.750600 0.130699 5 6 0 1.899508 1.316924 -0.180421 6 6 0 3.033473 0.516746 -0.312464 7 1 0 -0.771409 -2.344942 0.279751 8 1 0 3.812585 -1.497849 -0.245530 9 1 0 1.621054 -2.519571 0.289320 10 6 0 -0.740373 -1.301957 0.649123 11 6 0 -0.511406 1.698478 0.233014 12 1 0 1.984154 2.394173 -0.320933 13 1 0 3.994601 0.967597 -0.552482 14 16 0 -2.187692 -0.390519 0.003971 15 1 0 -0.680145 2.215152 -0.735824 16 1 0 -0.345569 2.460408 1.026212 17 1 0 -0.849363 -1.358668 1.750982 18 8 0 -1.753444 1.113645 0.625852 19 8 0 -2.097033 -0.395762 -1.455072 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1040551 0.7480993 0.6263331 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.4755821718 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002027 -0.001018 0.000591 Ang= -0.27 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779229959265E-01 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000363384 -0.000255980 0.000025982 2 6 -0.000469227 -0.000170162 0.000451004 3 6 0.000028342 0.000368620 -0.000152552 4 6 -0.000026453 -0.000759091 -0.000013412 5 6 -0.000573819 -0.000217732 -0.000062719 6 6 -0.000230570 0.000333134 -0.000029835 7 1 0.000203275 0.000430311 0.000052550 8 1 -0.000011908 0.000025171 -0.000013446 9 1 0.000049067 -0.000044984 -0.000142241 10 6 0.001001737 0.000500876 -0.000044573 11 6 0.000131045 0.000839831 -0.000447373 12 1 -0.000039719 0.000076586 0.000074142 13 1 0.000043202 -0.000032099 -0.000018138 14 16 -0.001271147 -0.001556958 -0.000599801 15 1 0.000548166 0.000076012 0.000501257 16 1 0.000435135 -0.000202325 -0.000059198 17 1 0.000118955 -0.000226796 -0.000264590 18 8 -0.000471827 0.000380848 0.000103273 19 8 0.000172363 0.000434738 0.000639668 ------------------------------------------------------------------- Cartesian Forces: Max 0.001556958 RMS 0.000433596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004934935 RMS 0.000990491 Search for a local minimum. Step number 59 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 53 52 54 55 57 56 58 59 DE= -4.09D-05 DEPred=-3.59D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 4.2440D-01 3.5365D-01 Trust test= 1.14D+00 RLast= 1.18D-01 DXMaxT set to 3.54D-01 ITU= 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 1 ITU= 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.00983 0.01244 0.01898 0.02008 Eigenvalues --- 0.02074 0.02139 0.02158 0.02258 0.02300 Eigenvalues --- 0.02804 0.04997 0.05503 0.07682 0.09558 Eigenvalues --- 0.10972 0.13186 0.15135 0.15866 0.15914 Eigenvalues --- 0.16000 0.16006 0.16522 0.17011 0.21912 Eigenvalues --- 0.21997 0.22665 0.23790 0.25001 0.25938 Eigenvalues --- 0.28083 0.28799 0.32424 0.33622 0.33684 Eigenvalues --- 0.33689 0.33710 0.35881 0.38347 0.40189 Eigenvalues --- 0.41265 0.41825 0.42432 0.46392 0.46860 Eigenvalues --- 0.48457 0.50833 0.63419 0.90335 1.30561 Eigenvalues --- 5.61257 RFO step: Lambda=-9.28044404D-05 EMin= 1.01547346D-03 Quartic linear search produced a step of 0.32594. Iteration 1 RMS(Cart)= 0.03335399 RMS(Int)= 0.00068407 Iteration 2 RMS(Cart)= 0.00115251 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63446 0.00010 -0.00001 -0.00023 -0.00024 2.63422 R2 2.64432 0.00066 0.00005 0.00008 0.00013 2.64445 R3 2.05758 -0.00002 0.00001 -0.00007 -0.00005 2.05752 R4 2.65968 0.00026 0.00003 0.00087 0.00091 2.66059 R5 2.05719 0.00007 -0.00010 0.00042 0.00032 2.05751 R6 2.65584 -0.00058 -0.00026 0.00041 0.00015 2.65600 R7 2.81287 0.00131 0.00048 0.00063 0.00110 2.81397 R8 2.65617 0.00033 -0.00009 0.00092 0.00083 2.65700 R9 2.84133 -0.00024 -0.00077 0.00412 0.00334 2.84467 R10 2.63452 0.00003 -0.00013 0.00012 0.00000 2.63452 R11 2.05917 0.00009 -0.00009 0.00033 0.00024 2.05941 R12 2.05680 -0.00005 0.00005 -0.00023 -0.00018 2.05662 R13 2.09173 -0.00024 0.00011 0.00059 0.00069 2.09242 R14 2.09512 0.00030 -0.00013 0.00214 0.00201 2.09713 R15 2.09927 0.00041 -0.00049 0.00149 0.00100 2.10027 R16 2.10194 -0.00023 0.00017 -0.00134 -0.00117 2.10077 R17 2.69841 -0.00154 0.00023 -0.00090 -0.00067 2.69774 R18 3.18340 0.00011 0.00044 0.00418 0.00461 3.18801 R19 2.76253 0.00064 0.00008 0.00162 0.00171 2.76423 A1 2.09267 0.00023 0.00002 -0.00011 -0.00010 2.09257 A2 2.09503 -0.00009 0.00010 -0.00014 -0.00004 2.09499 A3 2.09548 -0.00014 -0.00012 0.00026 0.00014 2.09562 A4 2.10682 -0.00022 -0.00024 0.00149 0.00125 2.10807 A5 2.08701 0.00016 0.00005 -0.00059 -0.00054 2.08647 A6 2.08934 0.00006 0.00019 -0.00088 -0.00069 2.08864 A7 2.08333 -0.00021 0.00022 -0.00163 -0.00142 2.08191 A8 2.06749 0.00143 -0.00079 -0.00254 -0.00333 2.06415 A9 2.13223 -0.00122 0.00055 0.00420 0.00475 2.13698 A10 2.08471 0.00085 0.00001 0.00029 0.00029 2.08500 A11 2.16321 -0.00357 -0.00023 0.00177 0.00153 2.16475 A12 2.03507 0.00272 0.00021 -0.00216 -0.00195 2.03312 A13 2.10837 -0.00063 -0.00009 0.00069 0.00059 2.10896 A14 2.08961 0.00033 -0.00006 -0.00019 -0.00024 2.08936 A15 2.08521 0.00031 0.00015 -0.00050 -0.00035 2.08486 A16 2.09046 -0.00002 0.00009 -0.00070 -0.00061 2.08984 A17 2.09671 -0.00002 -0.00014 0.00045 0.00032 2.09703 A18 2.09601 0.00004 0.00005 0.00025 0.00030 2.09631 A19 1.94465 0.00050 -0.00113 0.00018 -0.00095 1.94370 A20 1.91717 0.00011 -0.00093 0.00005 -0.00088 1.91629 A21 1.85531 -0.00013 -0.00011 -0.00224 -0.00236 1.85295 A22 1.92977 0.00109 -0.00053 -0.00008 -0.00061 1.92917 A23 1.94451 0.00155 -0.00039 0.00297 0.00256 1.94708 A24 2.01875 -0.00493 -0.00155 -0.00481 -0.00636 2.01239 A25 1.90285 -0.00006 -0.00005 0.00492 0.00486 1.90771 A26 1.87371 0.00131 0.00224 0.00033 0.00256 1.87627 A27 1.78652 0.00117 0.00048 -0.00302 -0.00255 1.78397 A28 1.93442 -0.00039 -0.00060 -0.00943 -0.01003 1.92439 A29 2.08100 -0.00391 -0.00149 -0.01586 -0.01735 2.06365 D1 -0.00201 -0.00004 0.00040 0.00031 0.00071 -0.00130 D2 3.13283 0.00007 -0.00013 0.00352 0.00339 3.13622 D3 -3.13977 -0.00006 0.00058 -0.00105 -0.00047 -3.14023 D4 -0.00493 0.00005 0.00005 0.00216 0.00221 -0.00272 D5 -0.00040 -0.00005 0.00050 -0.00323 -0.00273 -0.00313 D6 -3.13844 0.00001 0.00039 -0.00334 -0.00296 -3.14139 D7 3.13736 -0.00003 0.00032 -0.00187 -0.00155 3.13581 D8 -0.00068 0.00004 0.00021 -0.00198 -0.00178 -0.00246 D9 0.00001 0.00011 -0.00123 0.00455 0.00332 0.00334 D10 -3.12415 -0.00001 0.00035 0.00309 0.00343 -3.12071 D11 -3.13481 0.00000 -0.00070 0.00134 0.00064 -3.13417 D12 0.02421 -0.00012 0.00088 -0.00012 0.00075 0.02496 D13 0.00433 -0.00009 0.00115 -0.00645 -0.00530 -0.00097 D14 3.12416 -0.00024 0.00044 -0.01196 -0.01152 3.11264 D15 3.12782 0.00006 -0.00049 -0.00501 -0.00550 3.12232 D16 -0.03554 -0.00009 -0.00120 -0.01051 -0.01172 -0.04726 D17 -0.49628 -0.00029 -0.00697 -0.03248 -0.03944 -0.53573 D18 1.55493 -0.00008 -0.00839 -0.03510 -0.04350 1.51144 D19 2.66326 -0.00042 -0.00534 -0.03392 -0.03926 2.62400 D20 -1.56871 -0.00021 -0.00677 -0.03654 -0.04331 -1.61202 D21 -0.00680 0.00001 -0.00027 0.00361 0.00334 -0.00346 D22 3.13437 -0.00007 0.00003 0.00213 0.00216 3.13653 D23 -3.12820 0.00022 0.00039 0.00867 0.00906 -3.11914 D24 0.01296 0.00015 0.00070 0.00719 0.00788 0.02085 D25 -2.05165 0.00116 0.01076 0.05708 0.06784 -1.98381 D26 2.11256 -0.00057 0.01145 0.04887 0.06032 2.17288 D27 0.08223 0.00011 0.01217 0.05387 0.06604 0.14827 D28 1.06875 0.00100 0.01006 0.05175 0.06181 1.13056 D29 -1.05023 -0.00074 0.01076 0.04353 0.05429 -0.99594 D30 -3.08055 -0.00005 0.01148 0.04853 0.06001 -3.02054 D31 0.00483 0.00006 -0.00056 0.00126 0.00070 0.00553 D32 -3.14032 0.00000 -0.00045 0.00138 0.00093 -3.13939 D33 -3.13634 0.00013 -0.00086 0.00273 0.00187 -3.13446 D34 0.00170 0.00007 -0.00075 0.00285 0.00210 0.00380 D35 -0.70271 0.00085 -0.01300 -0.05141 -0.06440 -0.76711 D36 1.46072 -0.00014 -0.01301 -0.05462 -0.06763 1.39309 D37 -2.82030 0.00082 -0.01200 -0.05034 -0.06235 -2.88264 D38 -0.90972 -0.00113 0.00563 0.01239 0.01802 -0.89170 Item Value Threshold Converged? Maximum Force 0.004935 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.111551 0.001800 NO RMS Displacement 0.033724 0.001200 NO Predicted change in Energy=-4.357432D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.336146 -2.817184 0.189717 2 6 0 -1.965281 -2.835768 -0.062333 3 6 0 -1.255361 -1.638597 -0.274560 4 6 0 -1.942989 -0.413752 -0.226254 5 6 0 -3.325160 -0.406328 0.031522 6 6 0 -4.020481 -1.597395 0.235191 7 1 0 0.661058 -2.603421 -0.071406 8 1 0 -3.872848 -3.750267 0.353364 9 1 0 -1.437592 -3.787689 -0.091457 10 6 0 0.202364 -1.725323 -0.565953 11 6 0 -1.285438 0.928999 -0.401430 12 1 0 -3.861499 0.541371 0.074591 13 1 0 -5.090710 -1.578032 0.431834 14 16 0 1.109263 -0.217829 -0.064921 15 1 0 -1.333080 1.512598 0.543233 16 1 0 -1.761207 1.513319 -1.218770 17 1 0 0.360107 -1.866818 -1.655286 18 8 0 0.080780 0.890171 -0.813661 19 8 0 1.008468 -0.099708 1.389583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393967 0.000000 3 C 2.436039 1.407923 0.000000 4 C 2.808987 2.427660 1.405493 0.000000 5 C 2.416066 2.785724 2.428217 1.406023 0.000000 6 C 1.399382 2.417837 2.812016 2.435143 1.394128 7 H 4.011423 2.636612 2.155183 3.405831 4.552772 8 H 1.088795 2.155905 3.421211 3.897775 3.403744 9 H 2.150685 1.088787 2.164563 3.414242 3.874485 10 C 3.779451 2.487048 1.489091 2.537351 3.813154 11 C 4.311466 3.840657 2.570904 1.505336 2.476087 12 H 3.401345 3.875496 3.415571 2.164128 1.089794 13 H 2.161623 3.405056 3.900329 3.420056 2.156457 14 S 5.155885 4.038122 2.766582 3.062785 4.439475 15 H 4.783749 4.435615 3.256509 2.162156 2.812918 16 H 4.818457 4.504837 3.328962 2.175255 2.773847 17 H 4.239046 2.980569 2.137341 3.075351 4.308078 18 O 5.140684 4.316652 2.910424 2.478084 3.741079 19 O 5.263081 4.293864 3.203509 3.379445 4.551777 6 7 8 9 10 6 C 0.000000 7 H 4.798218 0.000000 8 H 2.161161 4.695955 0.000000 9 H 3.402265 2.409818 2.475831 0.000000 10 C 4.300072 1.107263 4.642510 2.677303 0.000000 11 C 3.777355 4.046696 5.399994 4.729310 3.047302 12 H 2.150672 5.510404 4.300698 4.964238 4.697146 13 H 1.088317 5.864086 2.491575 4.301359 5.388312 14 S 5.320484 2.427340 6.121643 4.385325 1.829218 15 H 4.121780 4.614756 5.846727 5.339175 3.751268 16 H 4.110337 4.912367 5.885234 5.429203 3.843251 17 H 4.778707 1.772521 5.049749 3.060560 1.109752 18 O 4.910033 3.618404 6.206995 4.970856 2.630010 19 O 5.372711 2.919548 6.182846 4.666679 2.667686 11 12 13 14 15 11 C 0.000000 12 H 2.648196 0.000000 13 H 4.632453 2.475975 0.000000 14 S 2.676387 5.030340 6.366835 0.000000 15 H 1.111415 2.748783 4.866640 3.054385 0.000000 16 H 1.111679 2.651168 4.833895 3.545114 1.813269 17 H 3.478011 5.158857 5.843875 2.410323 4.372735 18 O 1.427584 4.056134 5.864094 1.687024 2.056107 19 O 3.086741 5.084955 6.348441 1.462769 2.966258 16 17 18 19 16 H 0.000000 17 H 4.014454 0.000000 18 O 1.986288 2.896091 0.000000 19 O 4.132367 3.579703 2.587421 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.941484 -0.860281 -0.139652 2 6 0 1.706806 -1.440982 0.145834 3 6 0 0.551682 -0.647667 0.282161 4 6 0 0.651585 0.745231 0.123207 5 6 0 1.901313 1.320234 -0.167398 6 6 0 3.040535 0.526884 -0.295315 7 1 0 -0.767604 -2.349880 0.199871 8 1 0 3.826751 -1.485533 -0.243749 9 1 0 1.635335 -2.521318 0.260817 10 6 0 -0.732923 -1.323640 0.614190 11 6 0 -0.517865 1.689090 0.210136 12 1 0 1.982565 2.399339 -0.296162 13 1 0 4.002371 0.984619 -0.518436 14 16 0 -2.190556 -0.391571 0.020397 15 1 0 -0.713123 2.159852 -0.777539 16 1 0 -0.346046 2.483647 0.968416 17 1 0 -0.827463 -1.431352 1.714649 18 8 0 -1.741505 1.104920 0.656729 19 8 0 -2.133444 -0.358353 -1.440879 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1178172 0.7449586 0.6232625 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3660305654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004999 -0.001542 -0.000411 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779659191677E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000362429 -0.000195147 -0.000037844 2 6 -0.000330094 -0.000158666 0.000119396 3 6 -0.000136912 0.000434100 -0.000013638 4 6 -0.000116746 -0.000068132 0.000056627 5 6 -0.000299386 -0.000258778 -0.000027365 6 6 -0.000030018 0.000390886 -0.000052918 7 1 0.000069492 0.000429251 0.000045490 8 1 -0.000024573 0.000022958 0.000001894 9 1 0.000032305 0.000012260 -0.000075245 10 6 0.000879932 0.001304697 0.000288139 11 6 -0.000071469 0.000079885 -0.000507722 12 1 0.000014480 0.000030390 0.000033763 13 1 0.000023387 -0.000032170 0.000020001 14 16 -0.000468822 -0.001664404 -0.001096819 15 1 0.000132008 -0.000014762 0.000209564 16 1 0.000099068 -0.000036586 0.000040847 17 1 0.000144027 0.000295187 0.000395641 18 8 -0.000231278 -0.000562397 0.000393530 19 8 -0.000047832 -0.000008570 0.000206662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001664404 RMS 0.000397265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006632526 RMS 0.001463220 Search for a local minimum. Step number 60 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 57 56 58 59 60 DE= -4.29D-05 DEPred=-4.36D-05 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.9476D-01 6.2867D-01 Trust test= 9.85D-01 RLast= 2.10D-01 DXMaxT set to 5.95D-01 ITU= 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 1 ITU= 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.00985 0.01260 0.01904 0.02008 Eigenvalues --- 0.02079 0.02140 0.02158 0.02261 0.02301 Eigenvalues --- 0.02817 0.04952 0.05553 0.07702 0.09589 Eigenvalues --- 0.10959 0.13168 0.15122 0.15861 0.15927 Eigenvalues --- 0.16000 0.16006 0.16681 0.17177 0.21927 Eigenvalues --- 0.21998 0.22758 0.23864 0.25137 0.26247 Eigenvalues --- 0.28058 0.28825 0.32459 0.33625 0.33684 Eigenvalues --- 0.33689 0.33710 0.36191 0.38360 0.40187 Eigenvalues --- 0.41331 0.41888 0.42394 0.45852 0.46878 Eigenvalues --- 0.48475 0.51077 0.64981 1.00199 1.30166 Eigenvalues --- 5.33741 RFO step: Lambda=-4.87539077D-05 EMin= 1.13101571D-03 Quartic linear search produced a step of -0.09659. Iteration 1 RMS(Cart)= 0.00931056 RMS(Int)= 0.00004348 Iteration 2 RMS(Cart)= 0.00005918 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63422 0.00021 0.00002 -0.00059 -0.00057 2.63365 R2 2.64445 0.00090 -0.00001 0.00064 0.00063 2.64508 R3 2.05752 -0.00001 0.00001 -0.00002 -0.00001 2.05751 R4 2.66059 -0.00008 -0.00009 0.00059 0.00050 2.66109 R5 2.05751 0.00001 -0.00003 -0.00001 -0.00004 2.05747 R6 2.65600 -0.00231 -0.00001 -0.00046 -0.00048 2.65552 R7 2.81397 0.00081 -0.00011 0.00158 0.00147 2.81544 R8 2.65700 -0.00027 -0.00008 0.00060 0.00052 2.65752 R9 2.84467 -0.00214 -0.00032 0.00183 0.00150 2.84618 R10 2.63452 0.00003 0.00000 -0.00054 -0.00054 2.63398 R11 2.05941 0.00002 -0.00002 0.00003 0.00001 2.05942 R12 2.05662 -0.00002 0.00002 -0.00006 -0.00004 2.05658 R13 2.09242 -0.00029 -0.00007 0.00025 0.00018 2.09260 R14 2.09713 -0.00041 -0.00019 -0.00034 -0.00053 2.09660 R15 2.10027 0.00016 -0.00010 0.00068 0.00059 2.10086 R16 2.10077 -0.00009 0.00011 -0.00085 -0.00074 2.10003 R17 2.69774 -0.00051 0.00006 -0.00094 -0.00088 2.69687 R18 3.18801 0.00039 -0.00045 0.00121 0.00077 3.18878 R19 2.76423 0.00021 -0.00016 0.00099 0.00083 2.76506 A1 2.09257 0.00021 0.00001 0.00016 0.00017 2.09274 A2 2.09499 -0.00007 0.00000 0.00029 0.00030 2.09529 A3 2.09562 -0.00014 -0.00001 -0.00046 -0.00047 2.09515 A4 2.10807 -0.00075 -0.00012 -0.00012 -0.00024 2.10783 A5 2.08647 0.00042 0.00005 0.00036 0.00042 2.08688 A6 2.08864 0.00032 0.00007 -0.00024 -0.00018 2.08847 A7 2.08191 0.00021 0.00014 -0.00007 0.00007 2.08198 A8 2.06415 0.00302 0.00032 -0.00146 -0.00113 2.06302 A9 2.13698 -0.00322 -0.00046 0.00152 0.00106 2.13804 A10 2.08500 0.00150 -0.00003 0.00022 0.00019 2.08520 A11 2.16475 -0.00638 -0.00015 -0.00199 -0.00213 2.16261 A12 2.03312 0.00487 0.00019 0.00174 0.00193 2.03505 A13 2.10896 -0.00117 -0.00006 -0.00020 -0.00026 2.10870 A14 2.08936 0.00056 0.00002 -0.00024 -0.00021 2.08915 A15 2.08486 0.00061 0.00003 0.00044 0.00047 2.08533 A16 2.08984 -0.00001 0.00006 0.00001 0.00007 2.08991 A17 2.09703 -0.00003 -0.00003 -0.00043 -0.00046 2.09657 A18 2.09631 0.00004 -0.00003 0.00042 0.00039 2.09670 A19 1.94370 0.00033 0.00009 -0.00155 -0.00146 1.94224 A20 1.91629 0.00042 0.00009 -0.00054 -0.00046 1.91583 A21 1.85295 0.00003 0.00023 0.00027 0.00050 1.85345 A22 1.92917 0.00070 0.00006 -0.00101 -0.00095 1.92821 A23 1.94708 0.00241 -0.00025 0.00201 0.00177 1.94884 A24 2.01239 -0.00663 0.00061 -0.00348 -0.00287 2.00952 A25 1.90771 -0.00033 -0.00047 0.00274 0.00227 1.90998 A26 1.87627 0.00281 -0.00025 0.00055 0.00030 1.87657 A27 1.78397 0.00124 0.00025 -0.00049 -0.00025 1.78373 A28 1.92439 -0.00001 0.00097 -0.00308 -0.00211 1.92228 A29 2.06365 -0.00140 0.00168 -0.00134 0.00034 2.06399 D1 -0.00130 -0.00011 -0.00007 0.00076 0.00069 -0.00061 D2 3.13622 -0.00022 -0.00033 0.00176 0.00143 3.13765 D3 -3.14023 0.00003 0.00005 0.00059 0.00063 -3.13960 D4 -0.00272 -0.00008 -0.00021 0.00159 0.00138 -0.00134 D5 -0.00313 0.00011 0.00026 0.00011 0.00037 -0.00275 D6 -3.14139 0.00012 0.00029 0.00033 0.00061 -3.14078 D7 3.13581 -0.00003 0.00015 0.00028 0.00043 3.13624 D8 -0.00246 -0.00002 0.00017 0.00050 0.00067 -0.00179 D9 0.00334 -0.00011 -0.00032 -0.00103 -0.00135 0.00198 D10 -3.12071 -0.00053 -0.00033 -0.00072 -0.00105 -3.12176 D11 -3.13417 0.00000 -0.00006 -0.00204 -0.00210 -3.13627 D12 0.02496 -0.00042 -0.00007 -0.00172 -0.00180 0.02317 D13 -0.00097 0.00032 0.00051 0.00044 0.00095 -0.00001 D14 3.11264 0.00017 0.00111 -0.00058 0.00054 3.11318 D15 3.12232 0.00083 0.00053 0.00008 0.00061 3.12293 D16 -0.04726 0.00067 0.00113 -0.00094 0.00020 -0.04706 D17 -0.53573 -0.00003 0.00381 -0.01530 -0.01149 -0.54722 D18 1.51144 0.00047 0.00420 -0.01625 -0.01204 1.49939 D19 2.62400 -0.00051 0.00379 -0.01496 -0.01116 2.61283 D20 -1.61202 0.00000 0.00418 -0.01590 -0.01172 -1.62374 D21 -0.00346 -0.00032 -0.00032 0.00042 0.00009 -0.00337 D22 3.13653 -0.00021 -0.00021 -0.00039 -0.00059 3.13593 D23 -3.11914 0.00000 -0.00088 0.00142 0.00054 -3.11860 D24 0.02085 0.00011 -0.00076 0.00061 -0.00015 0.02070 D25 -1.98381 0.00171 -0.00655 0.02345 0.01689 -1.96692 D26 2.17288 0.00000 -0.00583 0.01928 0.01345 2.18633 D27 0.14827 0.00110 -0.00638 0.02080 0.01443 0.16270 D28 1.13056 0.00152 -0.00597 0.02243 0.01646 1.14702 D29 -0.99594 -0.00019 -0.00524 0.01826 0.01302 -0.98292 D30 -3.02054 0.00091 -0.00580 0.01979 0.01400 -3.00655 D31 0.00553 0.00010 -0.00007 -0.00070 -0.00077 0.00476 D32 -3.13939 0.00009 -0.00009 -0.00092 -0.00101 -3.14040 D33 -3.13446 -0.00001 -0.00018 0.00010 -0.00008 -3.13454 D34 0.00380 -0.00002 -0.00020 -0.00012 -0.00032 0.00349 D35 -0.76711 0.00236 0.00622 -0.01913 -0.01291 -0.78002 D36 1.39309 0.00085 0.00653 -0.02244 -0.01591 1.37718 D37 -2.88264 0.00212 0.00602 -0.01939 -0.01337 -2.89602 D38 -0.89170 0.00011 -0.00174 0.00369 0.00195 -0.88975 Item Value Threshold Converged? Maximum Force 0.006633 0.000450 NO RMS Force 0.001463 0.000300 NO Maximum Displacement 0.032249 0.001800 NO RMS Displacement 0.009335 0.001200 NO Predicted change in Energy=-2.457139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.337343 -2.817913 0.186097 2 6 0 -1.966280 -2.835325 -0.063281 3 6 0 -1.256752 -1.637014 -0.272108 4 6 0 -1.945513 -0.413065 -0.224650 5 6 0 -3.328538 -0.406819 0.030066 6 6 0 -4.022949 -1.598455 0.231551 7 1 0 0.660543 -2.596255 -0.054340 8 1 0 -3.874020 -3.751352 0.347751 9 1 0 -1.437766 -3.786722 -0.093775 10 6 0 0.202550 -1.723760 -0.559549 11 6 0 -1.285562 0.929696 -0.397541 12 1 0 -3.865390 0.540605 0.072945 13 1 0 -5.093443 -1.580652 0.426763 14 16 0 1.110785 -0.219398 -0.079022 15 1 0 -1.320204 1.505364 0.552902 16 1 0 -1.765843 1.521728 -1.206113 17 1 0 0.362430 -1.876631 -1.646745 18 8 0 0.075702 0.885738 -0.823806 19 8 0 1.021840 -0.091421 1.375860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393667 0.000000 3 C 2.435844 1.408186 0.000000 4 C 2.808772 2.427719 1.405239 0.000000 5 C 2.416153 2.786055 2.428371 1.406298 0.000000 6 C 1.399714 2.417987 2.811940 2.434955 1.393843 7 H 4.011238 2.637694 2.154898 3.403947 4.551211 8 H 1.088789 2.155812 3.421219 3.897556 3.403582 9 H 2.150654 1.088766 2.164674 3.414162 3.874803 10 C 3.779418 2.487103 1.489869 2.538554 3.814520 11 C 4.312194 3.840637 2.569935 1.506132 2.478482 12 H 3.401658 3.875833 3.415564 2.164249 1.089799 13 H 2.161625 3.404923 3.900231 3.420097 2.156419 14 S 5.158334 4.038769 2.766252 3.065889 4.444616 15 H 4.784780 4.431555 3.249493 2.162399 2.821916 16 H 4.820824 4.508897 3.333045 2.176918 2.772985 17 H 4.234812 2.974784 2.137473 3.080744 4.312224 18 O 5.136712 4.312123 2.905870 2.476124 3.740140 19 O 5.277478 4.304533 3.208837 3.386780 4.564694 6 7 8 9 10 6 C 0.000000 7 H 4.797128 0.000000 8 H 2.161168 4.696614 0.000000 9 H 3.402576 2.412813 2.476192 0.000000 10 C 4.300742 1.107358 4.642494 2.676452 0.000000 11 C 3.778967 4.041960 5.400721 4.728641 3.046564 12 H 2.150711 5.508190 4.300754 4.964566 4.698461 13 H 1.088294 5.862702 2.491018 4.301358 5.388956 14 S 5.324799 2.419252 6.124142 4.384192 1.821786 15 H 4.128170 4.595148 5.847831 5.332747 3.739462 16 H 4.110589 4.916474 5.887637 5.433652 3.850430 17 H 4.778799 1.772705 5.043818 3.049733 1.109470 18 O 4.907538 3.613640 6.202859 4.965422 2.625910 19 O 5.387995 2.906923 6.198512 4.675975 2.661123 11 12 13 14 15 11 C 0.000000 12 H 2.651087 0.000000 13 H 4.634791 2.476496 0.000000 14 S 2.676630 5.036171 6.371914 0.000000 15 H 1.111726 2.763891 4.876140 3.046939 0.000000 16 H 1.111288 2.647015 4.833629 3.546384 1.814661 17 H 3.485952 5.164767 5.844107 2.400878 4.371223 18 O 1.427121 4.056536 5.862343 1.687431 2.056165 19 O 3.084110 5.097260 6.365162 1.463206 2.951636 16 17 18 19 16 H 0.000000 17 H 4.033924 0.000000 18 O 1.985430 2.896571 0.000000 19 O 4.127955 3.571826 2.586223 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.942652 -0.862860 -0.136849 2 6 0 1.706479 -1.441993 0.143843 3 6 0 0.551746 -0.646900 0.275778 4 6 0 0.654404 0.745776 0.118896 5 6 0 1.906220 1.319506 -0.166525 6 6 0 3.044342 0.524583 -0.291317 7 1 0 -0.771825 -2.344454 0.175509 8 1 0 3.827640 -1.488940 -0.238252 9 1 0 1.632980 -2.522127 0.259260 10 6 0 -0.735218 -1.323062 0.601723 11 6 0 -0.516526 1.689343 0.202791 12 1 0 1.989110 2.398625 -0.294171 13 1 0 4.007733 0.980510 -0.511299 14 16 0 -2.191437 -0.391108 0.027446 15 1 0 -0.718421 2.147874 -0.789641 16 1 0 -0.344129 2.491364 0.952459 17 1 0 -0.828342 -1.442860 1.700768 18 8 0 -1.734738 1.104442 0.661622 19 8 0 -2.147306 -0.353020 -1.434598 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1235207 0.7440329 0.6222265 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.3722503363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 -0.000485 0.000513 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779891608007E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151227 -0.000087131 -0.000016621 2 6 -0.000160805 -0.000042033 0.000031152 3 6 -0.000018059 0.000268467 -0.000040307 4 6 -0.000026824 0.000300668 -0.000042353 5 6 0.000043111 -0.000071499 -0.000048226 6 6 0.000000110 0.000165740 -0.000011044 7 1 -0.000013337 -0.000012862 0.000058608 8 1 -0.000016007 0.000007231 -0.000003776 9 1 0.000026644 0.000001906 -0.000022978 10 6 -0.000217717 -0.000351146 -0.000242392 11 6 -0.000216990 -0.000479582 0.000008856 12 1 0.000028845 0.000021363 0.000005084 13 1 0.000005051 -0.000013711 -0.000000503 14 16 0.000377485 0.000526582 -0.000015712 15 1 -0.000022599 -0.000000464 0.000035775 16 1 -0.000040246 -0.000013461 0.000059583 17 1 -0.000048983 -0.000116727 -0.000076961 18 8 0.000074991 -0.000236791 0.000094525 19 8 0.000074104 0.000133448 0.000227290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000526582 RMS 0.000155109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078081 RMS 0.000432731 Search for a local minimum. Step number 61 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 57 56 58 59 60 61 DE= -2.32D-05 DEPred=-2.46D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 1.0003D+00 1.5057D-01 Trust test= 9.46D-01 RLast= 5.02D-02 DXMaxT set to 5.95D-01 ITU= 1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 0 -1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 1 ITU= 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 0 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.00982 0.01262 0.01906 0.02007 Eigenvalues --- 0.02079 0.02140 0.02158 0.02261 0.02301 Eigenvalues --- 0.02808 0.05026 0.05576 0.07711 0.09571 Eigenvalues --- 0.10959 0.13158 0.15159 0.15850 0.15933 Eigenvalues --- 0.16000 0.16006 0.16716 0.17421 0.21931 Eigenvalues --- 0.21998 0.22760 0.23882 0.24994 0.26368 Eigenvalues --- 0.28468 0.29362 0.32580 0.33625 0.33684 Eigenvalues --- 0.33691 0.33711 0.36442 0.38355 0.40383 Eigenvalues --- 0.41394 0.41896 0.42502 0.46177 0.46882 Eigenvalues --- 0.48478 0.51223 0.65209 1.06086 1.28169 Eigenvalues --- 7.42612 RFO step: Lambda=-3.84776289D-05 EMin= 4.18982768D-04 Quartic linear search produced a step of -0.04443. Iteration 1 RMS(Cart)= 0.04752904 RMS(Int)= 0.00116183 Iteration 2 RMS(Cart)= 0.00178221 RMS(Int)= 0.00000600 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63365 -0.00020 0.00003 -0.00095 -0.00093 2.63272 R2 2.64508 -0.00008 -0.00003 0.00108 0.00105 2.64613 R3 2.05751 0.00000 0.00000 -0.00001 -0.00001 2.05750 R4 2.66109 0.00011 -0.00002 0.00148 0.00146 2.66254 R5 2.05747 0.00001 0.00000 -0.00003 -0.00003 2.05744 R6 2.65552 0.00023 0.00002 -0.00123 -0.00121 2.65431 R7 2.81544 -0.00020 -0.00007 0.00320 0.00314 2.81858 R8 2.65752 -0.00002 -0.00002 0.00090 0.00087 2.65839 R9 2.84618 0.00000 -0.00007 0.00082 0.00076 2.84693 R10 2.63398 -0.00014 0.00002 -0.00102 -0.00100 2.63298 R11 2.05942 0.00000 0.00000 0.00003 0.00003 2.05945 R12 2.05658 -0.00001 0.00000 -0.00005 -0.00004 2.05653 R13 2.09260 0.00003 -0.00001 0.00087 0.00086 2.09347 R14 2.09660 0.00008 0.00002 0.00012 0.00015 2.09674 R15 2.10086 0.00003 -0.00003 0.00062 0.00059 2.10145 R16 2.10003 -0.00003 0.00003 -0.00070 -0.00067 2.09936 R17 2.69687 0.00040 0.00004 -0.00107 -0.00103 2.69584 R18 3.18878 -0.00006 -0.00003 0.00397 0.00393 3.19272 R19 2.76506 0.00023 -0.00004 0.00211 0.00207 2.76713 A1 2.09274 -0.00008 -0.00001 0.00010 0.00009 2.09284 A2 2.09529 0.00006 -0.00001 0.00063 0.00061 2.09590 A3 2.09515 0.00002 0.00002 -0.00072 -0.00070 2.09445 A4 2.10783 0.00016 0.00001 0.00020 0.00021 2.10804 A5 2.08688 -0.00005 -0.00002 0.00031 0.00029 2.08717 A6 2.08847 -0.00011 0.00001 -0.00050 -0.00049 2.08797 A7 2.08198 -0.00005 0.00000 -0.00064 -0.00064 2.08134 A8 2.06302 -0.00071 0.00005 -0.00598 -0.00593 2.05709 A9 2.13804 0.00076 -0.00005 0.00653 0.00648 2.14452 A10 2.08520 -0.00028 -0.00001 0.00061 0.00060 2.08580 A11 2.16261 0.00142 0.00009 -0.00177 -0.00168 2.16093 A12 2.03505 -0.00114 -0.00009 0.00110 0.00101 2.03606 A13 2.10870 0.00027 0.00001 -0.00006 -0.00005 2.10866 A14 2.08915 -0.00017 0.00001 -0.00069 -0.00068 2.08847 A15 2.08533 -0.00010 -0.00002 0.00075 0.00073 2.08606 A16 2.08991 -0.00002 0.00000 -0.00020 -0.00021 2.08970 A17 2.09657 0.00000 0.00002 -0.00061 -0.00059 2.09598 A18 2.09670 0.00002 -0.00002 0.00082 0.00080 2.09750 A19 1.94224 -0.00007 0.00006 -0.00489 -0.00483 1.93740 A20 1.91583 -0.00011 0.00002 -0.00357 -0.00356 1.91227 A21 1.85345 0.00002 -0.00002 0.00001 -0.00003 1.85342 A22 1.92821 -0.00014 0.00004 -0.00262 -0.00257 1.92564 A23 1.94884 -0.00088 -0.00008 0.00322 0.00314 1.95199 A24 2.00952 0.00208 0.00013 -0.00905 -0.00893 2.00059 A25 1.90998 0.00012 -0.00010 0.00282 0.00271 1.91269 A26 1.87657 -0.00089 -0.00001 0.00658 0.00655 1.88312 A27 1.78373 -0.00035 0.00001 -0.00020 -0.00019 1.78354 A28 1.92228 -0.00006 0.00009 -0.00910 -0.00901 1.91327 A29 2.06399 0.00143 -0.00002 -0.01234 -0.01235 2.05164 D1 -0.00061 0.00003 -0.00003 0.00205 0.00202 0.00141 D2 3.13765 0.00009 -0.00006 0.00420 0.00413 -3.14141 D3 -3.13960 -0.00002 -0.00003 0.00066 0.00063 -3.13897 D4 -0.00134 0.00004 -0.00006 0.00280 0.00274 0.00140 D5 -0.00275 -0.00003 -0.00002 -0.00004 -0.00005 -0.00280 D6 -3.14078 -0.00003 -0.00003 -0.00013 -0.00015 -3.14093 D7 3.13624 0.00002 -0.00002 0.00136 0.00134 3.13758 D8 -0.00179 0.00002 -0.00003 0.00127 0.00124 -0.00055 D9 0.00198 0.00004 0.00006 -0.00197 -0.00191 0.00007 D10 -3.12176 0.00017 0.00005 0.00321 0.00324 -3.11853 D11 -3.13627 -0.00002 0.00009 -0.00412 -0.00402 -3.14030 D12 0.02317 0.00011 0.00008 0.00106 0.00112 0.02429 D13 -0.00001 -0.00011 -0.00004 -0.00011 -0.00015 -0.00016 D14 3.11318 -0.00005 -0.00002 -0.00299 -0.00301 3.11017 D15 3.12293 -0.00026 -0.00003 -0.00566 -0.00570 3.11723 D16 -0.04706 -0.00020 -0.00001 -0.00854 -0.00856 -0.05562 D17 -0.54722 -0.00010 0.00051 -0.05821 -0.05771 -0.60492 D18 1.49939 -0.00018 0.00054 -0.06338 -0.06284 1.43655 D19 2.61283 0.00004 0.00050 -0.05277 -0.05228 2.56055 D20 -1.62374 -0.00004 0.00052 -0.05794 -0.05741 -1.68115 D21 -0.00337 0.00011 0.00000 0.00212 0.00211 -0.00126 D22 3.13593 0.00006 0.00003 0.00115 0.00118 3.13711 D23 -3.11860 0.00001 -0.00002 0.00484 0.00481 -3.11378 D24 0.02070 -0.00004 0.00001 0.00387 0.00388 0.02458 D25 -1.96692 -0.00056 -0.00075 0.08437 0.08361 -1.88330 D26 2.18633 -0.00001 -0.00060 0.08039 0.07979 2.26612 D27 0.16270 -0.00032 -0.00064 0.08440 0.08376 0.24646 D28 1.14702 -0.00048 -0.00073 0.08156 0.08082 1.22784 D29 -0.98292 0.00007 -0.00058 0.07757 0.07700 -0.90592 D30 -3.00655 -0.00024 -0.00062 0.08158 0.08097 -2.92558 D31 0.00476 -0.00003 0.00003 -0.00205 -0.00202 0.00274 D32 -3.14040 -0.00003 0.00004 -0.00197 -0.00192 3.14087 D33 -3.13454 0.00002 0.00000 -0.00109 -0.00108 -3.13563 D34 0.00349 0.00002 0.00001 -0.00100 -0.00098 0.00250 D35 -0.78002 -0.00101 0.00057 -0.08403 -0.08344 -0.86346 D36 1.37718 -0.00045 0.00071 -0.08861 -0.08791 1.28927 D37 -2.89602 -0.00081 0.00059 -0.08300 -0.08240 -2.97842 D38 -0.88975 -0.00037 -0.00009 0.02296 0.02287 -0.86688 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000433 0.000300 NO Maximum Displacement 0.152920 0.001800 NO RMS Displacement 0.048256 0.001200 NO Predicted change in Energy=-2.123370D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345671 -2.820679 0.168022 2 6 0 -1.972340 -2.837085 -0.065708 3 6 0 -1.259564 -1.637326 -0.259841 4 6 0 -1.949146 -0.414455 -0.215596 5 6 0 -3.335860 -0.409144 0.020983 6 6 0 -4.032269 -1.601021 0.210120 7 1 0 0.657362 -2.577799 0.018332 8 1 0 -3.884837 -3.754471 0.318962 9 1 0 -1.443805 -3.788406 -0.097527 10 6 0 0.203276 -1.732318 -0.535040 11 6 0 -1.284679 0.928765 -0.370143 12 1 0 -3.872673 0.538486 0.060004 13 1 0 -5.104924 -1.584755 0.393095 14 16 0 1.123688 -0.196991 -0.143012 15 1 0 -1.258201 1.461296 0.605736 16 1 0 -1.799766 1.560239 -1.125191 17 1 0 0.365757 -1.944448 -1.611932 18 8 0 0.047426 0.878056 -0.878123 19 8 0 1.080473 -0.019597 1.309864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393175 0.000000 3 C 2.436234 1.408957 0.000000 4 C 2.808444 2.427373 1.404598 0.000000 5 C 2.416033 2.785965 2.428642 1.406760 0.000000 6 C 1.400269 2.418107 2.812486 2.434867 1.393316 7 H 4.013187 2.643791 2.153247 3.395388 4.544105 8 H 1.088784 2.155739 3.421896 3.897224 3.403142 9 H 2.150374 1.088749 2.165049 3.413628 3.874704 10 C 3.778075 2.484772 1.491529 2.543959 3.819088 11 C 4.312266 3.840206 2.568583 1.506533 2.479985 12 H 3.401968 3.875764 3.415377 2.164257 1.089814 13 H 2.161743 3.404689 3.900754 3.420386 2.156412 14 S 5.191883 4.069578 2.787131 3.081374 4.467603 15 H 4.783767 4.408731 3.217248 2.161118 2.856073 16 H 4.822309 4.526450 3.356348 2.179242 2.748049 17 H 4.208410 2.941821 2.136385 3.106350 4.327302 18 O 5.127199 4.306013 2.901317 2.468973 3.729866 19 O 5.361027 4.376083 3.249122 3.414898 4.617029 6 7 8 9 10 6 C 0.000000 7 H 4.794113 0.000000 8 H 2.161233 4.701756 0.000000 9 H 3.402859 2.427735 2.476540 0.000000 10 C 4.302598 1.107814 4.640160 2.670541 0.000000 11 C 3.779653 4.027211 5.400776 4.727721 3.053288 12 H 2.150696 5.498562 4.300777 4.964495 4.703615 13 H 1.088270 5.859225 2.490336 4.301230 5.390751 14 S 5.355361 2.431406 6.160714 4.415014 1.832504 15 H 4.150874 4.508737 5.846852 5.299849 3.692757 16 H 4.093982 4.946563 5.888908 5.458096 3.898896 17 H 4.772887 1.773113 5.007203 2.994682 1.109548 18 O 4.896326 3.621959 6.193223 4.960743 2.637432 19 O 5.463558 2.896804 6.291698 4.749384 2.665813 11 12 13 14 15 11 C 0.000000 12 H 2.652369 0.000000 13 H 4.636225 2.477406 0.000000 14 S 2.668173 5.054282 6.403819 0.000000 15 H 1.112039 2.825751 4.911305 2.997321 0.000000 16 H 1.110933 2.597232 4.808352 3.549524 1.816367 17 H 3.538550 5.188894 5.837625 2.405367 4.376572 18 O 1.426576 4.045068 5.850482 1.689513 2.060745 19 O 3.052172 5.138800 6.445875 1.464304 2.856262 16 17 18 19 16 H 0.000000 17 H 4.148402 0.000000 18 O 1.984575 2.933657 0.000000 19 O 4.089150 3.571101 2.580747 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.960614 -0.856445 -0.130848 2 6 0 1.722923 -1.443406 0.123190 3 6 0 0.561534 -0.654573 0.241839 4 6 0 0.661266 0.739375 0.100922 5 6 0 1.915852 1.321877 -0.155360 6 6 0 3.058991 0.533480 -0.269351 7 1 0 -0.762318 -2.342880 0.058780 8 1 0 3.850447 -1.477082 -0.222813 9 1 0 1.652536 -2.524603 0.230106 10 6 0 -0.724069 -1.347767 0.544104 11 6 0 -0.517261 1.675351 0.169203 12 1 0 1.995425 2.402791 -0.269317 13 1 0 4.024231 0.995011 -0.468431 14 16 0 -2.206568 -0.386895 0.057284 15 1 0 -0.752299 2.075039 -0.841558 16 1 0 -0.335732 2.518029 0.869998 17 1 0 -0.798788 -1.532739 1.635571 18 8 0 -1.707808 1.094452 0.698612 19 8 0 -2.218131 -0.310776 -1.404995 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1485256 0.7362662 0.6153995 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.0791469943 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.005455 -0.002855 0.000301 Ang= -0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779550937825E-01 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000100994 0.000093360 -0.000034635 2 6 -0.000044337 0.000139248 -0.000087612 3 6 0.001219523 0.000266721 -0.000237591 4 6 -0.000212749 0.000434653 -0.000056427 5 6 0.000364646 0.000075765 0.000055360 6 6 0.000020649 -0.000185598 0.000078452 7 1 0.000171727 0.000876290 0.000140715 8 1 0.000013151 -0.000004678 0.000011300 9 1 0.000023272 -0.000006105 0.000082224 10 6 0.000701204 0.002284995 0.000043522 11 6 -0.000477356 -0.000888175 0.000258379 12 1 0.000004844 -0.000010848 -0.000016874 13 1 0.000001814 0.000012365 -0.000040585 14 16 -0.002875233 -0.003028658 -0.000074657 15 1 -0.000121229 0.000209868 -0.000119314 16 1 -0.000008851 0.000050123 0.000120239 17 1 0.000016781 -0.000012674 0.000174538 18 8 0.000922816 -0.000394472 0.000121930 19 8 0.000380320 0.000087819 -0.000418965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003028658 RMS 0.000708664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013134355 RMS 0.002645980 Search for a local minimum. Step number 62 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 57 56 58 59 60 62 61 DE= 3.41D-05 DEPred=-2.12D-05 R=-1.60D+00 Trust test=-1.60D+00 RLast= 2.75D-01 DXMaxT set to 2.97D-01 ITU= -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 0 -1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 1 ITU= 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 1 ITU= 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60333. Iteration 1 RMS(Cart)= 0.02954308 RMS(Int)= 0.00042239 Iteration 2 RMS(Cart)= 0.00063666 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63272 0.00079 0.00056 0.00000 0.00056 2.63328 R2 2.64613 0.00101 -0.00063 0.00000 -0.00063 2.64549 R3 2.05750 0.00000 0.00001 0.00000 0.00001 2.05751 R4 2.66254 -0.00043 -0.00088 0.00000 -0.00088 2.66166 R5 2.05744 0.00001 0.00002 0.00000 0.00002 2.05746 R6 2.65431 -0.00320 0.00073 0.00000 0.00073 2.65504 R7 2.81858 0.00061 -0.00189 0.00000 -0.00189 2.81669 R8 2.65839 -0.00107 -0.00053 0.00000 -0.00053 2.65787 R9 2.84693 -0.00448 -0.00046 0.00000 -0.00046 2.84648 R10 2.63298 0.00044 0.00060 0.00000 0.00060 2.63359 R11 2.05945 -0.00001 -0.00002 0.00000 -0.00002 2.05943 R12 2.05653 -0.00001 0.00003 0.00000 0.00003 2.05656 R13 2.09347 -0.00053 -0.00052 0.00000 -0.00052 2.09294 R14 2.09674 -0.00016 -0.00009 0.00000 -0.00009 2.09665 R15 2.10145 -0.00001 -0.00036 0.00000 -0.00036 2.10109 R16 2.09936 -0.00005 0.00040 0.00000 0.00040 2.09976 R17 2.69584 -0.00122 0.00062 0.00000 0.00062 2.69646 R18 3.19272 0.00007 -0.00237 0.00000 -0.00237 3.19034 R19 2.76713 -0.00042 -0.00125 0.00000 -0.00125 2.76588 A1 2.09284 0.00037 -0.00006 0.00000 -0.00006 2.09278 A2 2.09590 -0.00020 -0.00037 0.00000 -0.00037 2.09553 A3 2.09445 -0.00017 0.00042 0.00000 0.00042 2.09487 A4 2.10804 -0.00111 -0.00013 0.00000 -0.00013 2.10792 A5 2.08717 0.00056 -0.00017 0.00000 -0.00017 2.08700 A6 2.08797 0.00055 0.00030 0.00000 0.00030 2.08827 A7 2.08134 -0.00001 0.00039 0.00000 0.00039 2.08172 A8 2.05709 0.00484 0.00358 0.00000 0.00358 2.06067 A9 2.14452 -0.00482 -0.00391 0.00000 -0.00391 2.14061 A10 2.08580 0.00274 -0.00036 0.00000 -0.00036 2.08543 A11 2.16093 -0.01079 0.00101 0.00000 0.00101 2.16195 A12 2.03606 0.00804 -0.00061 0.00000 -0.00061 2.03545 A13 2.10866 -0.00195 0.00003 0.00000 0.00003 2.10868 A14 2.08847 0.00098 0.00041 0.00000 0.00041 2.08888 A15 2.08606 0.00098 -0.00044 0.00000 -0.00044 2.08562 A16 2.08970 -0.00004 0.00012 0.00000 0.00013 2.08983 A17 2.09598 0.00003 0.00036 0.00000 0.00036 2.09634 A18 2.09750 0.00000 -0.00048 0.00000 -0.00048 2.09702 A19 1.93740 0.00065 0.00292 0.00000 0.00292 1.94032 A20 1.91227 0.00013 0.00215 0.00000 0.00215 1.91442 A21 1.85342 0.00007 0.00002 0.00000 0.00002 1.85344 A22 1.92564 0.00175 0.00155 0.00000 0.00155 1.92719 A23 1.95199 0.00440 -0.00190 0.00000 -0.00190 1.95009 A24 2.00059 -0.01313 0.00539 0.00000 0.00539 2.00598 A25 1.91269 -0.00098 -0.00164 0.00000 -0.00164 1.91105 A26 1.88312 0.00470 -0.00395 0.00000 -0.00395 1.87917 A27 1.78354 0.00358 0.00011 0.00000 0.00011 1.78365 A28 1.91327 0.00042 0.00543 0.00000 0.00543 1.91871 A29 2.05164 -0.00696 0.00745 0.00000 0.00745 2.05909 D1 0.00141 -0.00012 -0.00122 0.00000 -0.00122 0.00020 D2 -3.14141 -0.00019 -0.00249 0.00000 -0.00249 3.13929 D3 -3.13897 -0.00001 -0.00038 0.00000 -0.00038 -3.13935 D4 0.00140 -0.00007 -0.00165 0.00000 -0.00165 -0.00026 D5 -0.00280 0.00004 0.00003 0.00000 0.00003 -0.00277 D6 -3.14093 0.00009 0.00009 0.00000 0.00009 -3.14084 D7 3.13758 -0.00008 -0.00081 0.00000 -0.00081 3.13677 D8 -0.00055 -0.00002 -0.00075 0.00000 -0.00075 -0.00130 D9 0.00007 0.00003 0.00115 0.00000 0.00115 0.00122 D10 -3.11853 -0.00026 -0.00195 0.00000 -0.00195 -3.12048 D11 -3.14030 0.00009 0.00243 0.00000 0.00243 -3.13787 D12 0.02429 -0.00020 -0.00068 0.00000 -0.00067 0.02362 D13 -0.00016 0.00015 0.00009 0.00000 0.00009 -0.00007 D14 3.11017 -0.00010 0.00182 0.00000 0.00181 3.11198 D15 3.11723 0.00060 0.00344 0.00000 0.00344 3.12068 D16 -0.05562 0.00034 0.00517 0.00000 0.00517 -0.05046 D17 -0.60492 -0.00044 0.03482 0.00000 0.03482 -0.57011 D18 1.43655 0.00011 0.03791 0.00000 0.03791 1.47447 D19 2.56055 -0.00081 0.03154 0.00000 0.03154 2.59210 D20 -1.68115 -0.00026 0.03464 0.00000 0.03464 -1.64652 D21 -0.00126 -0.00024 -0.00127 0.00000 -0.00127 -0.00253 D22 3.13711 -0.00020 -0.00071 0.00000 -0.00071 3.13640 D23 -3.11378 0.00033 -0.00290 0.00000 -0.00290 -3.11669 D24 0.02458 0.00037 -0.00234 0.00000 -0.00234 0.02224 D25 -1.88330 0.00239 -0.05045 0.00000 -0.05044 -1.93375 D26 2.26612 -0.00064 -0.04814 0.00000 -0.04814 2.21798 D27 0.24646 0.00042 -0.05054 0.00000 -0.05054 0.19592 D28 1.22784 0.00206 -0.04876 0.00000 -0.04876 1.17908 D29 -0.90592 -0.00096 -0.04645 0.00000 -0.04645 -0.95237 D30 -2.92558 0.00010 -0.04885 0.00000 -0.04885 -2.97443 D31 0.00274 0.00014 0.00122 0.00000 0.00122 0.00396 D32 3.14087 0.00009 0.00116 0.00000 0.00116 -3.14116 D33 -3.13563 0.00010 0.00065 0.00000 0.00065 -3.13497 D34 0.00250 0.00005 0.00059 0.00000 0.00059 0.00310 D35 -0.86346 0.00414 0.05034 0.00000 0.05034 -0.81312 D36 1.28927 0.00095 0.05304 0.00000 0.05304 1.34231 D37 -2.97842 0.00334 0.04972 0.00000 0.04972 -2.92870 D38 -0.86688 -0.00094 -0.01380 0.00000 -0.01380 -0.88068 Item Value Threshold Converged? Maximum Force 0.013134 0.000450 NO RMS Force 0.002646 0.000300 NO Maximum Displacement 0.093448 0.001800 NO RMS Displacement 0.029294 0.001200 NO Predicted change in Energy=-3.088179D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.340541 -2.818983 0.179024 2 6 0 -1.968566 -2.835902 -0.064208 3 6 0 -1.257820 -1.636967 -0.267297 4 6 0 -1.946997 -0.413494 -0.221139 5 6 0 -3.331504 -0.407716 0.026446 6 6 0 -4.026631 -1.599494 0.223120 7 1 0 0.659500 -2.588892 -0.025430 8 1 0 -3.878148 -3.752598 0.336497 9 1 0 -1.439984 -3.787237 -0.095206 10 6 0 0.202899 -1.726888 -0.549936 11 6 0 -1.285322 0.929502 -0.386853 12 1 0 -3.868415 0.539750 0.067773 13 1 0 -5.097992 -1.582375 0.413526 14 16 0 1.115659 -0.211476 -0.104132 15 1 0 -1.295787 1.488345 0.574290 16 1 0 -1.779823 1.537372 -1.174641 17 1 0 0.363806 -1.903353 -1.633431 18 8 0 0.064972 0.882304 -0.845695 19 8 0 1.044943 -0.063549 1.350296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393472 0.000000 3 C 2.435998 1.408492 0.000000 4 C 2.808642 2.427582 1.404985 0.000000 5 C 2.416106 2.786020 2.428478 1.406482 0.000000 6 C 1.399935 2.418035 2.812156 2.434920 1.393634 7 H 4.011866 2.639933 2.154247 3.400660 4.548443 8 H 1.088787 2.155783 3.421488 3.897425 3.403408 9 H 2.150543 1.088759 2.164823 3.413951 3.874765 10 C 3.778891 2.486183 1.490527 2.540702 3.816338 11 C 4.312224 3.840467 2.569399 1.506291 2.479078 12 H 3.401781 3.875806 3.415490 2.164252 1.089805 13 H 2.161672 3.404831 3.900438 3.420212 2.156417 14 S 5.170781 4.049895 2.773455 3.071541 4.453405 15 H 4.784383 4.422604 3.236863 2.161891 2.835370 16 H 4.821418 4.515995 3.342482 2.177841 2.762914 17 H 4.224400 2.961768 2.137044 3.090965 4.318268 18 O 5.132941 4.309414 2.903627 2.473294 3.736419 19 O 5.310062 4.332204 3.224123 3.397584 4.585228 6 7 8 9 10 6 C 0.000000 7 H 4.795884 0.000000 8 H 2.161194 4.698452 0.000000 9 H 3.402689 2.418415 2.476330 0.000000 10 C 4.301484 1.107539 4.641574 2.674113 0.000000 11 C 3.779240 4.036342 5.400745 4.728276 3.049230 12 H 2.150705 5.504462 4.300763 4.964540 4.700512 13 H 1.088284 5.861269 2.490748 4.301308 5.389674 14 S 5.336368 2.422062 6.137736 4.395162 1.824375 15 H 4.137097 4.561433 5.847445 5.319847 3.721245 16 H 4.103877 4.929202 5.888149 5.443540 3.869991 17 H 4.776510 1.772869 5.029364 3.028005 1.109501 18 O 4.903355 3.616006 6.199039 4.963137 2.629521 19 O 5.417611 2.901473 6.234877 4.704273 2.662070 11 12 13 14 15 11 C 0.000000 12 H 2.651595 0.000000 13 H 4.635362 2.476857 0.000000 14 S 2.673288 5.043300 6.384104 0.000000 15 H 1.111850 2.788333 4.889982 3.027329 0.000000 16 H 1.111147 2.626987 4.823416 3.547995 1.815339 17 H 3.506943 5.174412 5.841601 2.401351 4.374003 18 O 1.426905 4.052566 5.858026 1.688257 2.057986 19 O 3.071477 5.113699 6.396876 1.463641 2.913688 16 17 18 19 16 H 0.000000 17 H 4.079733 0.000000 18 O 1.985091 2.910277 0.000000 19 O 4.113096 3.570918 2.584059 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.949420 -0.860738 -0.134544 2 6 0 1.712457 -1.442692 0.135670 3 6 0 0.555258 -0.649802 0.262420 4 6 0 0.657131 0.743372 0.111850 5 6 0 1.910243 1.320298 -0.162115 6 6 0 3.050172 0.527684 -0.282701 7 1 0 -0.768919 -2.343790 0.129236 8 1 0 3.836190 -1.484875 -0.232268 9 1 0 1.639916 -2.523237 0.247729 10 6 0 -0.731378 -1.332419 0.579081 11 6 0 -0.516621 1.684206 0.189644 12 1 0 1.992114 2.400127 -0.284344 13 1 0 4.014443 0.985612 -0.494467 14 16 0 -2.196917 -0.389541 0.039152 15 1 0 -0.731716 2.119631 -0.810531 16 1 0 -0.340179 2.502607 0.920216 17 1 0 -0.817241 -1.478096 1.675620 18 8 0 -1.724172 1.100525 0.676669 19 8 0 -2.175081 -0.336123 -1.423351 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1333916 0.7411013 0.6196161 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2690974584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.002160 -0.001122 0.000173 Ang= -0.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003292 0.001733 -0.000129 Ang= 0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.779981942919E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049412 -0.000015256 -0.000023287 2 6 -0.000111607 0.000033168 -0.000018080 3 6 0.000401505 0.000236033 -0.000106202 4 6 -0.000095976 0.000346475 -0.000060917 5 6 0.000172445 -0.000011885 -0.000008055 6 6 0.000011386 0.000025985 0.000025195 7 1 0.000036371 0.000219888 0.000097926 8 1 -0.000004423 0.000002255 0.000002083 9 1 0.000025155 -0.000001555 0.000018313 10 6 -0.000047600 0.000340718 -0.000149169 11 6 -0.000295458 -0.000631054 0.000110506 12 1 0.000020606 0.000009734 -0.000003535 13 1 0.000002661 -0.000003322 -0.000016234 14 16 -0.000549728 -0.000383861 -0.000003149 15 1 -0.000062684 0.000074486 -0.000029686 16 1 -0.000025389 0.000011485 0.000082862 17 1 -0.000044098 -0.000117049 -0.000031246 18 8 0.000342416 -0.000259817 0.000095968 19 8 0.000175008 0.000123572 0.000016706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631054 RMS 0.000179345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001931618 RMS 0.000405972 Search for a local minimum. Step number 63 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 57 56 58 59 60 62 61 63 ITU= 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 0 -1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 -1 ITU= 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 0 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00975 0.01292 0.01915 0.02009 Eigenvalues --- 0.02092 0.02142 0.02158 0.02269 0.02304 Eigenvalues --- 0.02861 0.05097 0.05481 0.07693 0.09712 Eigenvalues --- 0.10881 0.13142 0.15201 0.15805 0.15929 Eigenvalues --- 0.16001 0.16006 0.16734 0.17377 0.21933 Eigenvalues --- 0.21998 0.22742 0.23886 0.24522 0.26417 Eigenvalues --- 0.28498 0.29896 0.32436 0.33626 0.33684 Eigenvalues --- 0.33692 0.33711 0.36333 0.38320 0.40299 Eigenvalues --- 0.41297 0.41995 0.42561 0.46190 0.46954 Eigenvalues --- 0.48512 0.50964 0.65772 1.06986 1.26337 Eigenvalues --- 8.07322 RFO step: Lambda=-9.37532919D-06 EMin= 6.44519569D-04 Quartic linear search produced a step of -0.00302. Iteration 1 RMS(Cart)= 0.01316351 RMS(Int)= 0.00008433 Iteration 2 RMS(Cart)= 0.00010681 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63328 0.00007 0.00000 -0.00039 -0.00039 2.63289 R2 2.64549 0.00017 0.00000 0.00045 0.00045 2.64595 R3 2.05751 0.00000 0.00000 0.00002 0.00002 2.05752 R4 2.66166 -0.00005 0.00000 0.00066 0.00065 2.66232 R5 2.05746 0.00001 0.00000 0.00002 0.00002 2.05748 R6 2.65504 -0.00062 0.00000 -0.00062 -0.00062 2.65442 R7 2.81669 -0.00007 0.00000 0.00068 0.00067 2.81736 R8 2.65787 -0.00032 0.00000 0.00009 0.00009 2.65795 R9 2.84648 -0.00116 0.00000 -0.00155 -0.00155 2.84492 R10 2.63359 0.00002 0.00000 -0.00040 -0.00040 2.63319 R11 2.05943 0.00000 0.00000 0.00002 0.00002 2.05945 R12 2.05656 -0.00001 0.00000 0.00000 0.00000 2.05656 R13 2.09294 -0.00011 0.00000 0.00023 0.00023 2.09318 R14 2.09665 0.00004 0.00000 0.00000 0.00000 2.09665 R15 2.10109 0.00001 0.00000 0.00030 0.00030 2.10139 R16 2.09976 -0.00004 0.00000 -0.00005 -0.00005 2.09971 R17 2.69646 -0.00005 0.00000 0.00043 0.00043 2.69689 R18 3.19034 -0.00006 0.00000 -0.00032 -0.00032 3.19002 R19 2.76588 0.00002 0.00000 0.00053 0.00053 2.76641 A1 2.09278 0.00004 0.00000 0.00000 0.00000 2.09278 A2 2.09553 -0.00001 0.00000 0.00030 0.00030 2.09583 A3 2.09487 -0.00002 0.00000 -0.00030 -0.00030 2.09458 A4 2.10792 -0.00015 0.00000 0.00009 0.00009 2.10801 A5 2.08700 0.00009 0.00000 0.00021 0.00021 2.08721 A6 2.08827 0.00006 0.00000 -0.00030 -0.00030 2.08797 A7 2.08172 -0.00006 0.00000 -0.00034 -0.00034 2.08138 A8 2.06067 0.00069 0.00001 -0.00193 -0.00192 2.05875 A9 2.14061 -0.00064 -0.00001 0.00225 0.00224 2.14285 A10 2.08543 0.00050 0.00000 0.00038 0.00038 2.08582 A11 2.16195 -0.00169 0.00000 -0.00079 -0.00079 2.16116 A12 2.03545 0.00119 0.00000 0.00043 0.00043 2.03588 A13 2.10868 -0.00030 0.00000 -0.00004 -0.00004 2.10865 A14 2.08888 0.00012 0.00000 -0.00037 -0.00036 2.08851 A15 2.08562 0.00017 0.00000 0.00040 0.00040 2.08602 A16 2.08983 -0.00003 0.00000 -0.00009 -0.00009 2.08973 A17 2.09634 0.00001 0.00000 -0.00024 -0.00024 2.09609 A18 2.09702 0.00002 0.00000 0.00034 0.00034 2.09735 A19 1.94032 0.00012 0.00001 -0.00166 -0.00166 1.93867 A20 1.91442 -0.00008 0.00000 -0.00110 -0.00110 1.91332 A21 1.85344 0.00004 0.00000 0.00037 0.00037 1.85381 A22 1.92719 0.00040 0.00000 -0.00019 -0.00018 1.92701 A23 1.95009 0.00049 0.00000 0.00049 0.00049 1.95058 A24 2.00598 -0.00193 0.00001 -0.00182 -0.00181 2.00417 A25 1.91105 -0.00019 0.00000 -0.00046 -0.00047 1.91059 A26 1.87917 0.00060 -0.00001 0.00145 0.00144 1.88061 A27 1.78365 0.00067 0.00000 0.00063 0.00063 1.78428 A28 1.91871 0.00009 0.00001 -0.00212 -0.00211 1.91660 A29 2.05909 -0.00096 0.00001 -0.00272 -0.00271 2.05638 D1 0.00020 -0.00001 0.00000 0.00037 0.00037 0.00057 D2 3.13929 0.00001 0.00000 0.00103 0.00103 3.14032 D3 -3.13935 -0.00002 0.00000 -0.00020 -0.00020 -3.13955 D4 -0.00026 0.00000 0.00000 0.00046 0.00045 0.00020 D5 -0.00277 -0.00002 0.00000 0.00010 0.00010 -0.00268 D6 -3.14084 0.00000 0.00000 -0.00008 -0.00008 -3.14092 D7 3.13677 -0.00001 0.00000 0.00067 0.00067 3.13744 D8 -0.00130 0.00000 0.00000 0.00049 0.00049 -0.00080 D9 0.00122 0.00004 0.00000 -0.00029 -0.00029 0.00094 D10 -3.12048 0.00005 0.00000 0.00086 0.00085 -3.11962 D11 -3.13787 0.00002 0.00000 -0.00095 -0.00094 -3.13881 D12 0.02362 0.00003 0.00000 0.00020 0.00020 0.02381 D13 -0.00007 -0.00004 0.00000 -0.00026 -0.00026 -0.00033 D14 3.11198 -0.00009 0.00000 0.00066 0.00066 3.11265 D15 3.12068 -0.00003 0.00001 -0.00152 -0.00151 3.11917 D16 -0.05046 -0.00008 0.00001 -0.00059 -0.00059 -0.05104 D17 -0.57011 -0.00019 0.00007 -0.01990 -0.01983 -0.58993 D18 1.47447 -0.00013 0.00008 -0.02112 -0.02104 1.45342 D19 2.59210 -0.00019 0.00006 -0.01867 -0.01861 2.57349 D20 -1.64652 -0.00013 0.00007 -0.01990 -0.01983 -1.66634 D21 -0.00253 0.00001 0.00000 0.00073 0.00073 -0.00180 D22 3.13640 -0.00001 0.00000 0.00064 0.00064 3.13704 D23 -3.11669 0.00010 -0.00001 -0.00010 -0.00011 -3.11679 D24 0.02224 0.00008 0.00000 -0.00019 -0.00020 0.02204 D25 -1.93375 0.00021 -0.00010 0.01881 0.01871 -1.91504 D26 2.21798 -0.00017 -0.00010 0.01919 0.01910 2.23708 D27 0.19592 -0.00008 -0.00010 0.01925 0.01915 0.21507 D28 1.17908 0.00016 -0.00010 0.01970 0.01961 1.19869 D29 -0.95237 -0.00022 -0.00009 0.02009 0.02000 -0.93238 D30 -2.97443 -0.00013 -0.00010 0.02014 0.02005 -2.95438 D31 0.00396 0.00002 0.00000 -0.00065 -0.00065 0.00331 D32 -3.14116 0.00000 0.00000 -0.00048 -0.00047 3.14155 D33 -3.13497 0.00004 0.00000 -0.00056 -0.00056 -3.13553 D34 0.00310 0.00003 0.00000 -0.00038 -0.00038 0.00271 D35 -0.81312 0.00027 0.00010 -0.01741 -0.01731 -0.83044 D36 1.34231 -0.00008 0.00011 -0.01780 -0.01769 1.32462 D37 -2.92870 0.00025 0.00010 -0.01746 -0.01736 -2.94607 D38 -0.88068 -0.00055 -0.00003 -0.00043 -0.00046 -0.88113 Item Value Threshold Converged? Maximum Force 0.001932 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.042751 0.001800 NO RMS Displacement 0.013200 0.001200 NO Predicted change in Energy=-4.694402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.342515 -2.819541 0.173420 2 6 0 -1.970006 -2.835833 -0.065626 3 6 0 -1.258472 -1.636189 -0.264115 4 6 0 -1.948098 -0.413351 -0.217804 5 6 0 -3.333515 -0.408060 0.024914 6 6 0 -4.029040 -1.600021 0.217525 7 1 0 0.658949 -2.580984 -0.002807 8 1 0 -3.880828 -3.753381 0.327163 9 1 0 -1.441147 -3.786992 -0.097645 10 6 0 0.203096 -1.728463 -0.543473 11 6 0 -1.285823 0.928909 -0.379553 12 1 0 -3.870334 0.539500 0.065614 13 1 0 -5.100991 -1.583656 0.404639 14 16 0 1.117670 -0.207836 -0.122307 15 1 0 -1.281605 1.478274 0.587268 16 1 0 -1.789616 1.546149 -1.154018 17 1 0 0.364395 -1.924615 -1.623517 18 8 0 0.057728 0.880472 -0.858339 19 8 0 1.064400 -0.046033 1.331669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393266 0.000000 3 C 2.436184 1.408838 0.000000 4 C 2.808416 2.427356 1.404657 0.000000 5 C 2.416065 2.785936 2.428506 1.406528 0.000000 6 C 1.400175 2.418063 2.812353 2.434751 1.393422 7 H 4.012441 2.642025 2.153468 3.397286 4.545563 8 H 1.088795 2.155787 3.421822 3.897208 3.403245 9 H 2.150498 1.088770 2.164957 3.413633 3.874695 10 C 3.778325 2.485352 1.490884 2.542286 3.817610 11 C 4.311222 3.839263 2.567840 1.505468 2.478734 12 H 3.401965 3.875738 3.415284 2.164079 1.089817 13 H 2.161738 3.404727 3.900633 3.420201 2.156429 14 S 5.177036 4.055037 2.776032 3.074133 4.458118 15 H 4.784332 4.417204 3.228818 2.161158 2.843385 16 H 4.820045 4.518728 3.346836 2.177442 2.755438 17 H 4.215573 2.950724 2.136554 3.099609 4.323402 18 O 5.129938 4.307089 2.901562 2.471356 3.733762 19 O 5.334302 4.352360 3.235870 3.407483 4.602209 6 7 8 9 10 6 C 0.000000 7 H 4.794588 0.000000 8 H 2.161237 4.700316 0.000000 9 H 3.402847 2.423603 2.476618 0.000000 10 C 4.301928 1.107661 4.640768 2.672048 0.000000 11 C 3.778522 4.030314 5.399754 4.726873 3.050472 12 H 2.150771 5.500591 4.300853 4.964487 4.701858 13 H 1.088282 5.859828 2.490483 4.301330 5.390104 14 S 5.342498 2.420028 6.144745 4.399831 1.823769 15 H 4.142585 4.537788 5.847549 5.312023 3.710266 16 H 4.098114 4.934976 5.886602 5.447913 3.881591 17 H 4.774628 1.773213 5.017117 3.009438 1.109500 18 O 4.900204 3.615948 6.195984 4.960897 2.631884 19 O 5.440526 2.893301 6.261688 4.723926 2.662437 11 12 13 14 15 11 C 0.000000 12 H 2.651322 0.000000 13 H 4.635024 2.477346 0.000000 14 S 2.671170 5.047178 6.390798 0.000000 15 H 1.112008 2.802666 4.898620 3.017116 0.000000 16 H 1.111120 2.613471 4.815630 3.548691 1.815147 17 H 3.523247 5.182466 5.839530 2.401746 4.379103 18 O 1.427134 4.049644 5.854862 1.688086 2.059359 19 O 3.066324 5.128093 6.421504 1.463921 2.895062 16 17 18 19 16 H 0.000000 17 H 4.111739 0.000000 18 O 1.985757 2.923705 0.000000 19 O 4.105982 3.571022 2.582235 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.953311 -0.860266 -0.132527 2 6 0 1.715522 -1.443286 0.130447 3 6 0 0.556952 -0.651143 0.253122 4 6 0 0.659221 0.742050 0.106093 5 6 0 1.913435 1.320394 -0.159961 6 6 0 3.054157 0.528773 -0.277062 7 1 0 -0.769311 -2.340272 0.094081 8 1 0 3.841090 -1.483483 -0.226991 9 1 0 1.642866 -2.524021 0.240689 10 6 0 -0.729560 -1.337715 0.563349 11 6 0 -0.515113 1.681080 0.180901 12 1 0 1.994960 2.400648 -0.278735 13 1 0 4.019342 0.987373 -0.483128 14 16 0 -2.198994 -0.388238 0.048186 15 1 0 -0.738240 2.103738 -0.823159 16 1 0 -0.335256 2.509126 0.899636 17 1 0 -0.808648 -1.504361 1.657407 18 8 0 -1.716765 1.098982 0.684791 19 8 0 -2.197042 -0.326016 -1.414411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1405756 0.7393110 0.6179054 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.2141442756 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001278 -0.000853 0.000257 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780041417146E-01 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050222 0.000060320 -0.000028197 2 6 -0.000039308 0.000111410 -0.000060303 3 6 0.000452405 -0.000098990 -0.000121124 4 6 -0.000160410 0.000024221 -0.000149226 5 6 0.000107159 0.000010207 0.000064993 6 6 0.000016337 -0.000111995 0.000053906 7 1 0.000049386 0.000112806 0.000067942 8 1 0.000012610 -0.000000368 0.000013685 9 1 0.000010443 -0.000004823 0.000044270 10 6 -0.000321944 0.000321863 0.000047683 11 6 -0.000069635 -0.000139040 0.000120282 12 1 -0.000008402 -0.000003641 0.000001805 13 1 0.000002036 0.000008318 -0.000025330 14 16 -0.000235749 -0.000185953 0.000025521 15 1 -0.000021828 0.000104350 -0.000068320 16 1 0.000076385 0.000038398 0.000048738 17 1 0.000028025 -0.000050131 -0.000014083 18 8 0.000068168 -0.000180962 0.000070414 19 8 0.000084542 -0.000015990 -0.000092656 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452405 RMS 0.000117231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001219561 RMS 0.000258030 Search for a local minimum. Step number 64 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 62 61 63 64 DE= -5.95D-06 DEPred=-4.69D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.93D-02 DXNew= 5.0013D-01 2.0793D-01 Trust test= 1.27D+00 RLast= 6.93D-02 DXMaxT set to 2.97D-01 ITU= 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 0 -1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 0 ITU= -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 1 ITU= 0 1 0 0 Eigenvalues --- 0.00063 0.00923 0.01347 0.01907 0.02002 Eigenvalues --- 0.02056 0.02144 0.02158 0.02267 0.02309 Eigenvalues --- 0.02560 0.05085 0.05548 0.07685 0.09689 Eigenvalues --- 0.10829 0.13139 0.15170 0.15786 0.15919 Eigenvalues --- 0.16001 0.16006 0.16721 0.17251 0.21925 Eigenvalues --- 0.22002 0.22925 0.23945 0.24618 0.26355 Eigenvalues --- 0.28547 0.31345 0.32756 0.33626 0.33684 Eigenvalues --- 0.33692 0.33712 0.36303 0.38301 0.41028 Eigenvalues --- 0.41408 0.41932 0.42444 0.46285 0.47094 Eigenvalues --- 0.48483 0.51151 0.65195 1.06329 1.21529 Eigenvalues --- 7.49522 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 RFO step: Lambda=-2.95572301D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.40939 -0.40939 Iteration 1 RMS(Cart)= 0.00823561 RMS(Int)= 0.00003369 Iteration 2 RMS(Cart)= 0.00004179 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63289 0.00007 -0.00016 -0.00006 -0.00022 2.63267 R2 2.64595 0.00002 0.00019 -0.00015 0.00004 2.64599 R3 2.05752 0.00000 0.00001 0.00000 0.00001 2.05753 R4 2.66232 -0.00010 0.00027 0.00001 0.00028 2.66260 R5 2.05748 0.00001 0.00001 0.00005 0.00006 2.05754 R6 2.65442 -0.00035 -0.00025 0.00010 -0.00016 2.65426 R7 2.81736 -0.00028 0.00028 -0.00061 -0.00033 2.81703 R8 2.65795 -0.00014 0.00004 -0.00001 0.00003 2.65798 R9 2.84492 -0.00039 -0.00064 0.00036 -0.00028 2.84465 R10 2.63319 0.00007 -0.00016 0.00002 -0.00014 2.63304 R11 2.05945 0.00000 0.00001 0.00001 0.00002 2.05948 R12 2.05656 -0.00001 0.00000 -0.00002 -0.00002 2.05654 R13 2.09318 -0.00003 0.00009 0.00019 0.00028 2.09346 R14 2.09665 0.00003 0.00000 -0.00003 -0.00004 2.09661 R15 2.10139 -0.00001 0.00012 0.00006 0.00018 2.10157 R16 2.09971 -0.00005 -0.00002 -0.00015 -0.00018 2.09954 R17 2.69689 -0.00007 0.00018 -0.00007 0.00011 2.69700 R18 3.19002 0.00001 -0.00013 -0.00077 -0.00090 3.18912 R19 2.76641 -0.00010 0.00022 -0.00008 0.00014 2.76655 A1 2.09278 0.00003 0.00000 -0.00003 -0.00003 2.09275 A2 2.09583 -0.00003 0.00012 -0.00002 0.00010 2.09593 A3 2.09458 -0.00001 -0.00012 0.00005 -0.00008 2.09450 A4 2.10801 -0.00008 0.00004 0.00023 0.00026 2.10827 A5 2.08721 0.00004 0.00009 -0.00012 -0.00003 2.08718 A6 2.08797 0.00004 -0.00012 -0.00011 -0.00024 2.08773 A7 2.08138 -0.00002 -0.00014 -0.00025 -0.00039 2.08100 A8 2.05875 0.00057 -0.00079 -0.00018 -0.00097 2.05778 A9 2.14285 -0.00055 0.00092 0.00046 0.00138 2.14423 A10 2.08582 0.00027 0.00016 0.00004 0.00019 2.08601 A11 2.16116 -0.00114 -0.00032 -0.00046 -0.00078 2.16038 A12 2.03588 0.00087 0.00018 0.00036 0.00054 2.03642 A13 2.10865 -0.00019 -0.00001 0.00009 0.00007 2.10872 A14 2.08851 0.00011 -0.00015 -0.00002 -0.00017 2.08835 A15 2.08602 0.00009 0.00016 -0.00007 0.00010 2.08612 A16 2.08973 -0.00002 -0.00004 -0.00007 -0.00011 2.08962 A17 2.09609 0.00002 -0.00010 0.00007 -0.00003 2.09606 A18 2.09735 0.00000 0.00014 0.00000 0.00014 2.09750 A19 1.93867 0.00009 -0.00068 -0.00051 -0.00118 1.93748 A20 1.91332 0.00005 -0.00045 0.00012 -0.00033 1.91300 A21 1.85381 0.00000 0.00015 0.00023 0.00038 1.85420 A22 1.92701 0.00026 -0.00007 0.00121 0.00114 1.92814 A23 1.95058 0.00044 0.00020 0.00045 0.00064 1.95122 A24 2.00417 -0.00122 -0.00074 -0.00048 -0.00122 2.00295 A25 1.91059 -0.00016 -0.00019 -0.00090 -0.00109 1.90949 A26 1.88061 0.00042 0.00059 0.00066 0.00125 1.88186 A27 1.78428 0.00027 0.00026 -0.00114 -0.00089 1.78340 A28 1.91660 0.00016 -0.00086 0.00037 -0.00050 1.91610 A29 2.05638 -0.00027 -0.00111 0.00054 -0.00057 2.05581 D1 0.00057 -0.00002 0.00015 -0.00048 -0.00033 0.00024 D2 3.14032 -0.00005 0.00042 -0.00181 -0.00139 3.13892 D3 -3.13955 0.00001 -0.00008 0.00045 0.00037 -3.13918 D4 0.00020 -0.00002 0.00019 -0.00088 -0.00070 -0.00050 D5 -0.00268 0.00001 0.00004 0.00049 0.00053 -0.00215 D6 -3.14092 0.00001 -0.00003 0.00019 0.00016 -3.14077 D7 3.13744 -0.00002 0.00027 -0.00044 -0.00017 3.13727 D8 -0.00080 -0.00002 0.00020 -0.00074 -0.00054 -0.00134 D9 0.00094 0.00001 -0.00012 -0.00047 -0.00058 0.00035 D10 -3.11962 -0.00004 0.00035 -0.00203 -0.00168 -3.12131 D11 -3.13881 0.00003 -0.00039 0.00087 0.00048 -3.13833 D12 0.02381 -0.00002 0.00008 -0.00070 -0.00062 0.02319 D13 -0.00033 0.00002 -0.00011 0.00139 0.00128 0.00095 D14 3.11265 -0.00005 0.00027 -0.00113 -0.00085 3.11179 D15 3.11917 0.00009 -0.00062 0.00303 0.00241 3.12158 D16 -0.05104 0.00002 -0.00024 0.00051 0.00027 -0.05077 D17 -0.58993 -0.00010 -0.00812 -0.00476 -0.01288 -0.60281 D18 1.45342 -0.00001 -0.00861 -0.00470 -0.01331 1.44011 D19 2.57349 -0.00016 -0.00762 -0.00638 -0.01400 2.55949 D20 -1.66634 -0.00008 -0.00812 -0.00632 -0.01443 -1.68078 D21 -0.00180 -0.00003 0.00030 -0.00140 -0.00110 -0.00289 D22 3.13704 -0.00003 0.00026 -0.00100 -0.00074 3.13630 D23 -3.11679 0.00006 -0.00004 0.00095 0.00091 -3.11588 D24 0.02204 0.00006 -0.00008 0.00135 0.00127 0.02331 D25 -1.91504 0.00022 0.00766 0.00240 0.01006 -1.90498 D26 2.23708 -0.00007 0.00782 0.00239 0.01021 2.24729 D27 0.21507 0.00009 0.00784 0.00387 0.01171 0.22678 D28 1.19869 0.00014 0.00803 -0.00006 0.00797 1.20666 D29 -0.93238 -0.00014 0.00819 -0.00006 0.00813 -0.92425 D30 -2.95438 0.00002 0.00821 0.00142 0.00962 -2.94476 D31 0.00331 0.00002 -0.00027 0.00045 0.00019 0.00349 D32 3.14155 0.00002 -0.00019 0.00075 0.00056 -3.14108 D33 -3.13553 0.00002 -0.00023 0.00005 -0.00018 -3.13571 D34 0.00271 0.00002 -0.00016 0.00035 0.00019 0.00291 D35 -0.83044 0.00030 -0.00709 -0.00288 -0.00997 -0.84040 D36 1.32462 0.00012 -0.00724 -0.00113 -0.00837 1.31625 D37 -2.94607 0.00023 -0.00711 -0.00240 -0.00951 -2.95558 D38 -0.88113 -0.00014 -0.00019 -0.00156 -0.00174 -0.88288 Item Value Threshold Converged? Maximum Force 0.001220 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.030721 0.001800 NO RMS Displacement 0.008250 0.001200 NO Predicted change in Energy=-2.484303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.343952 -2.820076 0.169292 2 6 0 -1.971243 -2.835740 -0.067973 3 6 0 -1.259302 -1.635726 -0.263812 4 6 0 -1.949462 -0.413295 -0.217253 5 6 0 -3.335061 -0.408493 0.024520 6 6 0 -4.030685 -1.600699 0.214705 7 1 0 0.657827 -2.574527 0.013450 8 1 0 -3.882316 -3.754174 0.321298 9 1 0 -1.441993 -3.786726 -0.099723 10 6 0 0.202799 -1.729009 -0.539083 11 6 0 -1.286307 0.928815 -0.375242 12 1 0 -3.871881 0.539045 0.066030 13 1 0 -5.102847 -1.584817 0.400594 14 16 0 1.118976 -0.205709 -0.134007 15 1 0 -1.274503 1.473426 0.594312 16 1 0 -1.793705 1.551917 -1.142491 17 1 0 0.366209 -1.938520 -1.616279 18 8 0 0.053317 0.879671 -0.864999 19 8 0 1.078378 -0.037017 1.319668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393151 0.000000 3 C 2.436397 1.408988 0.000000 4 C 2.808311 2.427137 1.404573 0.000000 5 C 2.415941 2.785693 2.428583 1.406543 0.000000 6 C 1.400195 2.417961 2.812609 2.434748 1.393347 7 H 4.012333 2.643269 2.152581 3.394422 4.542575 8 H 1.088798 2.155749 3.422043 3.897105 3.403109 9 H 2.150402 1.088802 2.164972 3.413411 3.874481 10 C 3.777785 2.484604 1.490709 2.543011 3.818098 11 C 4.310986 3.838674 2.567102 1.505322 2.479031 12 H 3.401921 3.875507 3.415259 2.164000 1.089829 13 H 2.161730 3.404600 3.900880 3.420238 2.156440 14 S 5.181180 4.058432 2.778129 3.076578 4.461468 15 H 4.785125 4.415085 3.225436 2.161927 2.848189 16 H 4.820619 4.520801 3.349438 2.177703 2.753344 17 H 4.210783 2.943796 2.136150 3.105788 4.328118 18 O 5.128287 4.305621 2.900279 2.470317 3.732522 19 O 5.350307 4.365613 3.244692 3.416361 4.614525 6 7 8 9 10 6 C 0.000000 7 H 4.792806 0.000000 8 H 2.161211 4.700982 0.000000 9 H 3.402779 2.427237 2.476589 0.000000 10 C 4.301981 1.107810 4.640012 2.670688 0.000000 11 C 3.778635 4.025437 5.399520 4.726148 3.050952 12 H 2.150774 5.496850 4.300814 4.964285 4.702473 13 H 1.088273 5.857881 2.490400 4.301229 5.390145 14 S 5.346644 2.417789 6.149132 4.402661 1.823160 15 H 4.146189 4.522966 5.848336 5.308384 3.704403 16 H 4.096956 4.936978 5.887239 5.450888 3.887751 17 H 4.774861 1.773573 5.010067 2.997566 1.109481 18 O 4.898680 3.615051 6.194274 4.959523 2.633207 19 O 5.456057 2.884792 6.278732 4.735743 2.661660 11 12 13 14 15 11 C 0.000000 12 H 2.651761 0.000000 13 H 4.635326 2.477499 0.000000 14 S 2.670341 5.050082 6.395218 0.000000 15 H 1.112104 2.810431 4.903733 3.013085 0.000000 16 H 1.111027 2.608687 4.813588 3.548239 1.814447 17 H 3.534486 5.189403 5.839816 2.401337 4.384065 18 O 1.427189 4.048460 5.853329 1.687610 2.060398 19 O 3.065499 5.138922 6.438006 1.463993 2.888534 16 17 18 19 16 H 0.000000 17 H 4.131931 0.000000 18 O 1.985046 2.933347 0.000000 19 O 4.103145 3.569689 2.581440 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.955804 -0.860344 -0.130913 2 6 0 1.717433 -1.443479 0.128436 3 6 0 0.558244 -0.651619 0.248784 4 6 0 0.661203 0.741644 0.103716 5 6 0 1.915939 1.320168 -0.159552 6 6 0 3.056948 0.528785 -0.274565 7 1 0 -0.769833 -2.336195 0.069849 8 1 0 3.843817 -1.483453 -0.223909 9 1 0 1.644335 -2.524414 0.236713 10 6 0 -0.728443 -1.340163 0.553016 11 6 0 -0.513910 1.679713 0.175345 12 1 0 1.997515 2.400527 -0.277433 13 1 0 4.022637 0.987492 -0.477962 14 16 0 -2.200402 -0.387111 0.054075 15 1 0 -0.741098 2.096159 -0.830505 16 1 0 -0.333762 2.512987 0.887793 17 1 0 -0.804496 -1.521618 1.644912 18 8 0 -1.712233 1.098610 0.688386 19 8 0 -2.211766 -0.321851 -1.408419 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1450715 0.7380382 0.6167011 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1686846005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000564 -0.000545 0.000196 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780072755743E-01 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000082632 0.000051153 0.000013223 2 6 0.000042672 0.000091236 -0.000035330 3 6 0.000255960 -0.000129666 -0.000027586 4 6 -0.000063650 0.000041487 0.000055399 5 6 0.000094588 0.000062583 -0.000019704 6 6 -0.000008382 -0.000115472 0.000010689 7 1 0.000038467 -0.000012608 0.000030154 8 1 0.000012982 -0.000007178 -0.000003085 9 1 -0.000006032 -0.000007265 0.000006567 10 6 -0.000244797 0.000159916 0.000025779 11 6 -0.000057035 0.000020583 0.000003722 12 1 -0.000012284 -0.000007107 0.000005495 13 1 0.000000320 0.000015718 -0.000008838 14 16 -0.000035204 -0.000020192 0.000047950 15 1 0.000018424 -0.000016328 -0.000087541 16 1 -0.000018884 0.000048691 0.000001953 17 1 0.000050197 -0.000049248 -0.000034978 18 8 -0.000021433 -0.000089784 0.000074824 19 8 0.000036723 -0.000036518 -0.000058691 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255960 RMS 0.000069383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342036 RMS 0.000072531 Search for a local minimum. Step number 65 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 58 59 60 62 61 63 64 65 DE= -3.13D-06 DEPred=-2.48D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 5.0013D-01 1.2035D-01 Trust test= 1.26D+00 RLast= 4.01D-02 DXMaxT set to 2.97D-01 ITU= 1 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 0 ITU= -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 -1 ITU= 1 0 1 0 0 Eigenvalues --- 0.00047 0.00843 0.01372 0.01901 0.01982 Eigenvalues --- 0.02027 0.02144 0.02158 0.02252 0.02333 Eigenvalues --- 0.02529 0.05077 0.05654 0.07706 0.09710 Eigenvalues --- 0.10557 0.13069 0.15070 0.15888 0.15935 Eigenvalues --- 0.16001 0.16013 0.16700 0.17055 0.21912 Eigenvalues --- 0.21996 0.22301 0.23857 0.24868 0.26428 Eigenvalues --- 0.28727 0.31399 0.33105 0.33624 0.33684 Eigenvalues --- 0.33694 0.33717 0.35833 0.38281 0.41036 Eigenvalues --- 0.41162 0.42117 0.42455 0.46263 0.47181 Eigenvalues --- 0.48474 0.51385 0.64569 1.01444 1.24893 Eigenvalues --- 6.81448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 RFO step: Lambda=-4.44216318D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29546 -0.16317 -0.13229 Iteration 1 RMS(Cart)= 0.00502367 RMS(Int)= 0.00001191 Iteration 2 RMS(Cart)= 0.00001380 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63267 0.00006 -0.00012 0.00012 0.00000 2.63268 R2 2.64599 -0.00003 0.00007 -0.00016 -0.00009 2.64589 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66260 -0.00007 0.00017 -0.00013 0.00004 2.66264 R5 2.05754 0.00000 0.00002 0.00002 0.00004 2.05757 R6 2.65426 -0.00002 -0.00013 0.00026 0.00013 2.65439 R7 2.81703 -0.00016 -0.00001 -0.00026 -0.00027 2.81676 R8 2.65798 -0.00007 0.00002 -0.00009 -0.00007 2.65791 R9 2.84465 -0.00012 -0.00029 0.00005 -0.00024 2.84441 R10 2.63304 0.00006 -0.00009 0.00013 0.00003 2.63308 R11 2.05948 0.00000 0.00001 0.00000 0.00001 2.05949 R12 2.05654 0.00000 -0.00001 -0.00001 -0.00001 2.05653 R13 2.09346 0.00004 0.00011 0.00020 0.00031 2.09377 R14 2.09661 0.00005 -0.00001 0.00009 0.00008 2.09669 R15 2.10157 -0.00008 0.00009 -0.00024 -0.00014 2.10143 R16 2.09954 0.00003 -0.00006 0.00019 0.00013 2.09967 R17 2.69700 -0.00004 0.00009 -0.00007 0.00001 2.69701 R18 3.18912 0.00003 -0.00031 -0.00005 -0.00036 3.18876 R19 2.76655 -0.00006 0.00011 -0.00017 -0.00006 2.76648 A1 2.09275 0.00001 -0.00001 0.00000 -0.00001 2.09274 A2 2.09593 -0.00002 0.00007 -0.00012 -0.00005 2.09589 A3 2.09450 0.00001 -0.00006 0.00012 0.00006 2.09456 A4 2.10827 0.00000 0.00009 0.00017 0.00026 2.10853 A5 2.08718 -0.00001 0.00002 -0.00018 -0.00016 2.08702 A6 2.08773 0.00001 -0.00011 0.00001 -0.00010 2.08763 A7 2.08100 -0.00003 -0.00016 -0.00022 -0.00038 2.08061 A8 2.05778 0.00015 -0.00054 -0.00006 -0.00060 2.05718 A9 2.14423 -0.00012 0.00070 0.00027 0.00098 2.14521 A10 2.08601 0.00008 0.00011 0.00008 0.00019 2.08620 A11 2.16038 -0.00027 -0.00034 0.00007 -0.00027 2.16011 A12 2.03642 0.00019 0.00022 -0.00012 0.00009 2.03651 A13 2.10872 -0.00005 0.00002 0.00003 0.00004 2.10876 A14 2.08835 0.00004 -0.00010 0.00010 0.00001 2.08835 A15 2.08612 0.00001 0.00008 -0.00013 -0.00005 2.08607 A16 2.08962 -0.00001 -0.00004 -0.00006 -0.00010 2.08952 A17 2.09606 0.00002 -0.00004 0.00016 0.00011 2.09618 A18 2.09750 -0.00001 0.00009 -0.00010 -0.00001 2.09749 A19 1.93748 0.00002 -0.00057 -0.00019 -0.00076 1.93672 A20 1.91300 0.00007 -0.00024 0.00032 0.00008 1.91308 A21 1.85420 -0.00004 0.00016 -0.00023 -0.00007 1.85413 A22 1.92814 0.00007 0.00031 0.00022 0.00053 1.92868 A23 1.95122 0.00013 0.00025 0.00032 0.00057 1.95179 A24 2.00295 -0.00034 -0.00060 -0.00034 -0.00094 2.00201 A25 1.90949 -0.00005 -0.00039 -0.00029 -0.00068 1.90881 A26 1.88186 0.00009 0.00056 -0.00027 0.00029 1.88215 A27 1.78340 0.00010 -0.00018 0.00035 0.00017 1.78357 A28 1.91610 0.00013 -0.00043 0.00065 0.00022 1.91632 A29 2.05581 0.00005 -0.00053 0.00083 0.00030 2.05611 D1 0.00024 0.00000 -0.00005 0.00005 0.00000 0.00024 D2 3.13892 -0.00001 -0.00028 0.00016 -0.00012 3.13881 D3 -3.13918 0.00000 0.00008 -0.00018 -0.00010 -3.13928 D4 -0.00050 0.00000 -0.00015 -0.00007 -0.00022 -0.00071 D5 -0.00215 0.00000 0.00017 -0.00006 0.00011 -0.00204 D6 -3.14077 0.00000 0.00004 -0.00018 -0.00014 -3.14091 D7 3.13727 0.00000 0.00004 0.00017 0.00021 3.13748 D8 -0.00134 0.00000 -0.00009 0.00005 -0.00004 -0.00138 D9 0.00035 0.00000 -0.00021 0.00002 -0.00019 0.00016 D10 -3.12131 -0.00001 -0.00038 0.00038 -0.00001 -3.12131 D11 -3.13833 0.00000 0.00002 -0.00009 -0.00007 -3.13840 D12 0.02319 -0.00001 -0.00016 0.00027 0.00012 0.02331 D13 0.00095 0.00000 0.00034 -0.00008 0.00027 0.00122 D14 3.11179 0.00000 -0.00016 0.00112 0.00096 3.11275 D15 3.12158 0.00002 0.00051 -0.00046 0.00005 3.12163 D16 -0.05077 0.00002 0.00000 0.00074 0.00074 -0.05003 D17 -0.60281 -0.00003 -0.00643 -0.00162 -0.00805 -0.61086 D18 1.44011 -0.00002 -0.00672 -0.00181 -0.00853 1.43158 D19 2.55949 -0.00004 -0.00660 -0.00124 -0.00783 2.55165 D20 -1.68078 -0.00003 -0.00689 -0.00143 -0.00832 -1.68909 D21 -0.00289 -0.00001 -0.00023 0.00007 -0.00016 -0.00305 D22 3.13630 0.00000 -0.00013 0.00019 0.00006 3.13636 D23 -3.11588 0.00000 0.00025 -0.00105 -0.00079 -3.11668 D24 0.02331 0.00000 0.00035 -0.00092 -0.00057 0.02274 D25 -1.90498 0.00007 0.00545 -0.00001 0.00543 -1.89955 D26 2.24729 -0.00001 0.00554 -0.00001 0.00553 2.25282 D27 0.22678 0.00000 0.00599 -0.00045 0.00554 0.23232 D28 1.20666 0.00007 0.00495 0.00116 0.00611 1.21277 D29 -0.92425 -0.00001 0.00505 0.00116 0.00620 -0.91805 D30 -2.94476 0.00000 0.00550 0.00072 0.00621 -2.93855 D31 0.00349 0.00001 -0.00003 0.00000 -0.00003 0.00346 D32 -3.14108 0.00001 0.00010 0.00012 0.00022 -3.14086 D33 -3.13571 0.00000 -0.00013 -0.00012 -0.00025 -3.13596 D34 0.00291 0.00000 0.00001 -0.00001 0.00000 0.00291 D35 -0.84040 0.00011 -0.00523 0.00054 -0.00469 -0.84509 D36 1.31625 0.00004 -0.00481 0.00038 -0.00443 1.31182 D37 -2.95558 0.00006 -0.00511 0.00011 -0.00500 -2.96058 D38 -0.88288 -0.00001 -0.00058 -0.00092 -0.00149 -0.88437 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.018337 0.001800 NO RMS Displacement 0.005028 0.001200 NO Predicted change in Energy=-7.057921D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.344829 -2.820314 0.166828 2 6 0 -1.971849 -2.835550 -0.068907 3 6 0 -1.259516 -1.635408 -0.262678 4 6 0 -1.950103 -0.413153 -0.215762 5 6 0 -3.335921 -0.408683 0.024537 6 6 0 -4.031729 -1.601107 0.212791 7 1 0 0.657312 -2.571091 0.022829 8 1 0 -3.883219 -3.754677 0.317113 9 1 0 -1.442565 -3.786529 -0.100956 10 6 0 0.202698 -1.729474 -0.536291 11 6 0 -1.286980 0.928949 -0.372751 12 1 0 -3.872890 0.538767 0.066228 13 1 0 -5.104118 -1.585434 0.397348 14 16 0 1.119890 -0.204414 -0.141196 15 1 0 -1.270360 1.471160 0.597991 16 1 0 -1.797075 1.555084 -1.135832 17 1 0 0.367074 -1.946855 -1.611822 18 8 0 0.050347 0.879190 -0.868707 19 8 0 1.088081 -0.032113 1.312241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393153 0.000000 3 C 2.436597 1.409009 0.000000 4 C 2.808213 2.426942 1.404641 0.000000 5 C 2.415841 2.785517 2.428745 1.406505 0.000000 6 C 1.400147 2.417914 2.812901 2.434761 1.393364 7 H 4.012478 2.644020 2.152033 3.392968 4.541137 8 H 1.088799 2.155723 3.422174 3.897009 3.403059 9 H 2.150322 1.088821 2.164945 3.413274 3.874324 10 C 3.777467 2.484051 1.490565 2.543618 3.818488 11 C 4.310784 3.838335 2.566865 1.505196 2.478963 12 H 3.401823 3.875336 3.415397 2.163974 1.089833 13 H 2.161751 3.404598 3.901166 3.420228 2.156444 14 S 5.183775 4.060412 2.779222 3.077984 4.463568 15 H 4.786029 4.414135 3.223605 2.162146 2.851175 16 H 4.820433 4.521785 3.351209 2.178050 2.751524 17 H 4.207701 2.939545 2.136115 3.109748 4.330799 18 O 5.126976 4.304446 2.899348 2.469471 3.731396 19 O 5.360665 4.373785 3.249944 3.422067 4.622962 6 7 8 9 10 6 C 0.000000 7 H 4.792083 0.000000 8 H 2.161204 4.701479 0.000000 9 H 3.402687 2.429424 2.476406 0.000000 10 C 4.302090 1.107974 4.639447 2.669810 0.000000 11 C 3.778583 4.023311 5.399326 4.725866 3.051737 12 H 2.150761 5.495073 4.300781 4.964133 4.703017 13 H 1.088267 5.857120 2.490511 4.301174 5.390244 14 S 5.349321 2.417031 6.151871 4.404469 1.822951 15 H 4.148778 4.515144 5.849384 5.306739 3.701426 16 H 4.095608 4.938808 5.886986 5.452474 3.891897 17 H 4.774748 1.773694 5.005397 2.990303 1.109522 18 O 4.897434 3.614925 6.192886 4.958545 2.634168 19 O 5.466533 2.880026 6.289800 4.743093 2.661204 11 12 13 14 15 11 C 0.000000 12 H 2.651768 0.000000 13 H 4.635268 2.477457 0.000000 14 S 2.670421 5.052048 6.398087 0.000000 15 H 1.112029 2.815189 4.907211 3.011186 0.000000 16 H 1.111096 2.605160 4.811447 3.548776 1.814005 17 H 3.541390 5.193406 5.839635 2.401161 4.387173 18 O 1.427197 4.047441 5.851989 1.687421 2.060558 19 O 3.066554 5.146813 6.449276 1.463960 2.886560 16 17 18 19 16 H 0.000000 17 H 4.144114 0.000000 18 O 1.985234 2.939229 0.000000 19 O 4.103216 3.568786 2.581453 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.957261 -0.860666 -0.129707 2 6 0 1.718313 -1.443711 0.127087 3 6 0 0.558776 -0.652023 0.245454 4 6 0 0.662407 0.741338 0.101148 5 6 0 1.917636 1.319833 -0.159623 6 6 0 3.058844 0.528442 -0.272789 7 1 0 -0.770311 -2.333972 0.056184 8 1 0 3.845360 -1.483899 -0.221046 9 1 0 1.645017 -2.524708 0.234801 10 6 0 -0.727859 -1.341541 0.546986 11 6 0 -0.512593 1.679407 0.171970 12 1 0 1.999549 2.400246 -0.276817 13 1 0 4.024942 0.987209 -0.474063 14 16 0 -2.201333 -0.386097 0.057957 15 1 0 -0.742596 2.092342 -0.834604 16 1 0 -0.331465 2.515706 0.880723 17 1 0 -0.801907 -1.531449 1.637624 18 8 0 -1.708970 1.098899 0.690221 19 8 0 -2.221526 -0.320198 -1.404379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1476613 0.7372464 0.6159074 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1342106738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000226 -0.000362 0.000176 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780080742000E-01 A.U. after 14 cycles NFock= 13 Conv=0.30D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072822 0.000034573 0.000010958 2 6 0.000052183 0.000049141 -0.000012964 3 6 0.000070810 -0.000079553 -0.000015770 4 6 -0.000038861 -0.000005384 0.000017687 5 6 0.000074487 0.000049914 -0.000016828 6 6 -0.000011845 -0.000087819 0.000007138 7 1 0.000033848 -0.000026593 0.000006098 8 1 0.000010573 -0.000007138 -0.000000277 9 1 -0.000008383 -0.000008819 0.000000128 10 6 -0.000150188 0.000089429 0.000038270 11 6 0.000021795 0.000071827 0.000004449 12 1 -0.000009547 -0.000005487 0.000007892 13 1 -0.000000328 0.000011922 -0.000001465 14 16 0.000013162 0.000044767 -0.000011374 15 1 0.000010129 -0.000028508 -0.000037882 16 1 0.000007455 -0.000008463 0.000000367 17 1 0.000037281 -0.000036279 -0.000020158 18 8 -0.000032829 -0.000027716 0.000032351 19 8 -0.000006920 -0.000029814 -0.000008620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150188 RMS 0.000040522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083675 RMS 0.000024069 Search for a local minimum. Step number 66 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 59 60 62 61 63 64 65 66 DE= -7.99D-07 DEPred=-7.06D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 2.35D-02 DXMaxT set to 2.97D-01 ITU= 0 1 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 1 ITU= 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 0 ITU= -1 1 0 1 0 0 Eigenvalues --- 0.00041 0.00743 0.01437 0.01921 0.01952 Eigenvalues --- 0.02020 0.02144 0.02158 0.02248 0.02342 Eigenvalues --- 0.02477 0.05168 0.05768 0.07734 0.09522 Eigenvalues --- 0.10812 0.13165 0.14861 0.15875 0.15927 Eigenvalues --- 0.16001 0.16013 0.16523 0.17107 0.21556 Eigenvalues --- 0.21969 0.22024 0.23893 0.24580 0.26539 Eigenvalues --- 0.28842 0.31535 0.33434 0.33603 0.33684 Eigenvalues --- 0.33698 0.33741 0.35097 0.38288 0.40063 Eigenvalues --- 0.41062 0.42047 0.42584 0.46465 0.47512 Eigenvalues --- 0.48470 0.51391 0.64473 0.98694 1.28154 Eigenvalues --- 6.17201 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 RFO step: Lambda=-8.18525853D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22249 -0.11340 -0.12851 0.01942 Iteration 1 RMS(Cart)= 0.00262813 RMS(Int)= 0.00000344 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63268 0.00004 -0.00002 0.00009 0.00007 2.63275 R2 2.64589 -0.00004 -0.00002 -0.00007 -0.00010 2.64580 R3 2.05753 0.00000 0.00000 0.00001 0.00001 2.05754 R4 2.66264 -0.00003 0.00003 -0.00004 -0.00001 2.66263 R5 2.05757 0.00000 0.00001 0.00002 0.00004 2.05761 R6 2.65439 0.00001 0.00002 0.00002 0.00005 2.65444 R7 2.81676 -0.00008 -0.00011 -0.00007 -0.00018 2.81658 R8 2.65791 -0.00003 -0.00001 -0.00010 -0.00011 2.65780 R9 2.84441 0.00003 -0.00005 0.00006 0.00001 2.84441 R10 2.63308 0.00005 0.00000 0.00010 0.00010 2.63318 R11 2.05949 0.00000 0.00000 0.00000 0.00001 2.05949 R12 2.05653 0.00000 0.00000 0.00000 -0.00001 2.05652 R13 2.09377 0.00004 0.00010 0.00014 0.00024 2.09401 R14 2.09669 0.00003 0.00001 0.00005 0.00007 2.09676 R15 2.10143 -0.00005 -0.00002 -0.00011 -0.00013 2.10130 R16 2.09967 -0.00001 0.00001 -0.00007 -0.00006 2.09961 R17 2.69701 -0.00003 0.00001 -0.00006 -0.00006 2.69695 R18 3.18876 -0.00001 -0.00017 -0.00022 -0.00039 3.18837 R19 2.76648 -0.00001 -0.00001 0.00004 0.00003 2.76652 A1 2.09274 -0.00001 -0.00001 -0.00002 -0.00003 2.09271 A2 2.09589 -0.00001 -0.00001 -0.00007 -0.00008 2.09581 A3 2.09456 0.00002 0.00001 0.00009 0.00010 2.09466 A4 2.10853 0.00001 0.00008 0.00006 0.00014 2.10867 A5 2.08702 -0.00002 -0.00004 -0.00010 -0.00015 2.08687 A6 2.08763 0.00001 -0.00004 0.00005 0.00000 2.08763 A7 2.08061 0.00000 -0.00012 -0.00007 -0.00019 2.08043 A8 2.05718 0.00004 -0.00020 0.00002 -0.00018 2.05700 A9 2.14521 -0.00004 0.00032 0.00005 0.00037 2.14558 A10 2.08620 0.00000 0.00006 0.00004 0.00010 2.08630 A11 2.16011 0.00000 -0.00013 -0.00004 -0.00017 2.15994 A12 2.03651 0.00000 0.00007 0.00000 0.00007 2.03658 A13 2.10876 0.00001 0.00002 0.00002 0.00004 2.10881 A14 2.08835 0.00001 -0.00001 0.00005 0.00004 2.08840 A15 2.08607 -0.00002 -0.00001 -0.00008 -0.00009 2.08598 A16 2.08952 -0.00001 -0.00003 -0.00003 -0.00007 2.08945 A17 2.09618 0.00002 0.00003 0.00009 0.00012 2.09630 A18 2.09749 -0.00001 0.00001 -0.00006 -0.00005 2.09743 A19 1.93672 0.00003 -0.00027 -0.00004 -0.00031 1.93641 A20 1.91308 0.00005 0.00000 0.00018 0.00018 1.91326 A21 1.85413 -0.00004 0.00002 -0.00031 -0.00029 1.85385 A22 1.92868 -0.00002 0.00025 -0.00010 0.00015 1.92883 A23 1.95179 0.00001 0.00019 -0.00002 0.00017 1.95196 A24 2.00201 0.00002 -0.00031 -0.00015 -0.00046 2.00155 A25 1.90881 0.00001 -0.00026 0.00028 0.00002 1.90883 A26 1.88215 0.00000 0.00017 0.00001 0.00019 1.88234 A27 1.78357 -0.00002 -0.00007 0.00000 -0.00007 1.78350 A28 1.91632 0.00004 0.00004 -0.00007 -0.00003 1.91629 A29 2.05611 0.00008 0.00006 -0.00019 -0.00013 2.05598 D1 0.00024 0.00000 -0.00004 0.00001 -0.00003 0.00021 D2 3.13881 0.00000 -0.00020 0.00010 -0.00010 3.13871 D3 -3.13928 0.00000 0.00002 0.00002 0.00004 -3.13923 D4 -0.00071 0.00000 -0.00013 0.00011 -0.00002 -0.00074 D5 -0.00204 0.00000 0.00008 0.00002 0.00010 -0.00194 D6 -3.14091 0.00000 -0.00001 0.00005 0.00003 -3.14087 D7 3.13748 0.00000 0.00002 0.00001 0.00003 3.13751 D8 -0.00138 0.00000 -0.00008 0.00004 -0.00004 -0.00143 D9 0.00016 0.00000 -0.00010 -0.00005 -0.00015 0.00001 D10 -3.12131 -0.00001 -0.00020 -0.00021 -0.00041 -3.12172 D11 -3.13840 0.00000 0.00005 -0.00014 -0.00008 -3.13849 D12 0.02331 -0.00001 -0.00005 -0.00029 -0.00034 0.02297 D13 0.00122 0.00000 0.00020 0.00006 0.00026 0.00149 D14 3.11275 0.00000 0.00011 0.00011 0.00021 3.11297 D15 3.12163 0.00002 0.00030 0.00022 0.00053 3.12215 D16 -0.05003 0.00001 0.00021 0.00027 0.00048 -0.04955 D17 -0.61086 0.00000 -0.00281 -0.00145 -0.00426 -0.61512 D18 1.43158 -0.00001 -0.00294 -0.00175 -0.00469 1.42689 D19 2.55165 -0.00002 -0.00291 -0.00161 -0.00452 2.54713 D20 -1.68909 -0.00002 -0.00304 -0.00191 -0.00495 -1.69404 D21 -0.00305 0.00000 -0.00017 -0.00003 -0.00020 -0.00325 D22 3.13636 -0.00001 -0.00008 -0.00016 -0.00024 3.13612 D23 -3.11668 0.00000 -0.00008 -0.00007 -0.00015 -3.11682 D24 0.02274 0.00000 0.00002 -0.00021 -0.00019 0.02255 D25 -1.89955 0.00002 0.00194 0.00133 0.00327 -1.89628 D26 2.25282 0.00001 0.00197 0.00105 0.00302 2.25584 D27 0.23232 0.00001 0.00214 0.00116 0.00330 0.23562 D28 1.21277 0.00001 0.00185 0.00137 0.00322 1.21599 D29 -0.91805 0.00001 0.00188 0.00110 0.00298 -0.91507 D30 -2.93855 0.00001 0.00204 0.00121 0.00325 -2.93530 D31 0.00346 0.00000 0.00003 -0.00002 0.00001 0.00347 D32 -3.14086 0.00000 0.00012 -0.00004 0.00008 -3.14078 D33 -3.13596 0.00000 -0.00006 0.00012 0.00006 -3.13590 D34 0.00291 0.00000 0.00003 0.00010 0.00013 0.00304 D35 -0.84509 0.00003 -0.00179 -0.00136 -0.00316 -0.84825 D36 1.31182 0.00002 -0.00155 -0.00158 -0.00314 1.30868 D37 -2.96058 0.00002 -0.00181 -0.00126 -0.00307 -2.96365 D38 -0.88437 0.00006 -0.00051 0.00075 0.00023 -0.88414 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.009676 0.001800 NO RMS Displacement 0.002630 0.001200 NO Predicted change in Energy=-1.547287D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345352 -2.820440 0.165521 2 6 0 -1.972232 -2.835496 -0.069625 3 6 0 -1.259686 -1.635329 -0.262414 4 6 0 -1.950431 -0.413144 -0.215272 5 6 0 -3.336273 -0.408777 0.024543 6 6 0 -4.032248 -1.601306 0.211913 7 1 0 0.657165 -2.569001 0.027949 8 1 0 -3.883700 -3.754950 0.315064 9 1 0 -1.443019 -3.786529 -0.101897 10 6 0 0.202635 -1.729636 -0.534864 11 6 0 -1.287167 0.928980 -0.371500 12 1 0 -3.873270 0.538643 0.066625 13 1 0 -5.104709 -1.585613 0.396031 14 16 0 1.120304 -0.203370 -0.144904 15 1 0 -1.267802 1.469513 0.600050 16 1 0 -1.798647 1.556727 -1.132279 17 1 0 0.367900 -1.951528 -1.609374 18 8 0 0.048807 0.878943 -0.870976 19 8 0 1.091973 -0.029339 1.308416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393190 0.000000 3 C 2.436723 1.409003 0.000000 4 C 2.808182 2.426825 1.404667 0.000000 5 C 2.415797 2.785397 2.428783 1.406445 0.000000 6 C 1.400096 2.417883 2.813049 2.434785 1.393418 7 H 4.012765 2.644668 2.151830 3.392113 4.540277 8 H 1.088802 2.155712 3.422239 3.896980 3.403080 9 H 2.150282 1.088840 2.164957 3.413217 3.874223 10 C 3.777381 2.483832 1.490472 2.543814 3.818570 11 C 4.310762 3.838192 2.566775 1.505199 2.478968 12 H 3.401753 3.875219 3.415442 2.163948 1.089836 13 H 2.161775 3.404622 3.901310 3.420210 2.156458 14 S 5.185316 4.061715 2.780049 3.078697 4.464525 15 H 4.786306 4.413364 3.222414 2.162205 2.852675 16 H 4.820392 4.522276 3.352069 2.178148 2.750588 17 H 4.206364 2.937421 2.136192 3.112042 4.332512 18 O 5.126410 4.303931 2.898977 2.469087 3.730810 19 O 5.365287 4.377541 3.252232 3.424201 4.626193 6 7 8 9 10 6 C 0.000000 7 H 4.791750 0.000000 8 H 2.161224 4.701953 0.000000 9 H 3.402615 2.431051 2.476243 0.000000 10 C 4.302137 1.108101 4.639225 2.669541 0.000000 11 C 3.778649 4.021921 5.399311 4.725781 3.051956 12 H 2.150759 5.493977 4.300788 4.964035 4.703178 13 H 1.088263 5.856767 2.490671 4.301155 5.390288 14 S 5.350733 2.416730 6.153483 4.405849 1.823094 15 H 4.150029 4.510253 5.849714 5.305602 3.699293 16 H 4.094997 4.939511 5.886948 5.453306 3.893869 17 H 4.775044 1.773632 5.003188 2.986493 1.109558 18 O 4.896866 3.614759 6.192275 4.958192 2.634639 19 O 5.470927 2.877244 6.294779 4.746751 2.660754 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635289 2.477380 0.000000 14 S 2.670109 5.052832 6.399531 0.000000 15 H 1.111962 2.817716 4.908897 3.009409 0.000000 16 H 1.111064 2.603445 4.810413 3.548680 1.813938 17 H 3.545265 5.195907 5.839947 2.401425 4.388689 18 O 1.427167 4.046923 5.851330 1.687214 2.060619 19 O 3.066072 5.149591 6.453936 1.463977 2.883899 16 17 18 19 16 H 0.000000 17 H 4.150831 0.000000 18 O 1.985133 2.942554 0.000000 19 O 4.102228 3.568275 2.581263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958144 -0.860510 -0.129081 2 6 0 1.718980 -1.443719 0.126497 3 6 0 0.559161 -0.652320 0.243957 4 6 0 0.662895 0.741108 0.100134 5 6 0 1.918204 1.319782 -0.159526 6 6 0 3.059687 0.528578 -0.271883 7 1 0 -0.770534 -2.332823 0.048523 8 1 0 3.846330 -1.483726 -0.219731 9 1 0 1.645827 -2.524778 0.233891 10 6 0 -0.727473 -1.342434 0.543663 11 6 0 -0.512324 1.678953 0.170335 12 1 0 2.000106 2.400216 -0.276562 13 1 0 4.025851 0.987601 -0.472236 14 16 0 -2.201928 -0.385627 0.059744 15 1 0 -0.743841 2.089616 -0.836747 16 1 0 -0.330852 2.516805 0.877114 17 1 0 -0.800662 -1.537397 1.633504 18 8 0 -1.707513 1.098671 0.691491 19 8 0 -2.225615 -0.318935 -1.402521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490898 0.7368639 0.6155490 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1214675704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000190 -0.000155 0.000045 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082240296E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9977 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043763 0.000023556 0.000008909 2 6 0.000047295 0.000018031 -0.000009610 3 6 0.000007840 -0.000055400 0.000004195 4 6 -0.000008923 0.000007489 0.000019753 5 6 0.000029002 0.000028850 -0.000009508 6 6 -0.000003666 -0.000047438 0.000000153 7 1 0.000010362 -0.000016194 -0.000006217 8 1 0.000006519 -0.000002596 -0.000002090 9 1 -0.000007255 -0.000001187 -0.000002270 10 6 -0.000018863 0.000051225 0.000025065 11 6 0.000013845 0.000048759 -0.000003240 12 1 -0.000007499 -0.000004403 0.000002029 13 1 0.000000981 0.000007174 0.000001218 14 16 -0.000022982 -0.000050011 -0.000018005 15 1 -0.000001152 -0.000015137 -0.000008348 16 1 -0.000006479 -0.000003187 -0.000006451 17 1 0.000020990 -0.000006629 0.000001882 18 8 -0.000019223 0.000023730 -0.000009200 19 8 0.000002968 -0.000006632 0.000011735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055400 RMS 0.000021023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144540 RMS 0.000029343 Search for a local minimum. Step number 67 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 57 59 60 62 61 63 64 65 66 67 DE= -1.50D-07 DEPred=-1.55D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 1.33D-02 DXMaxT set to 2.97D-01 ITU= 0 0 1 1 0 -1 1 1 1 0 -1 1 1 0 -1 1 1 1 0 -1 ITU= 1 0 -1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 0 -1 1 1 1 1 1 1 1 0 -1 0 0 -1 0 0 -1 1 ITU= 0 -1 1 0 1 0 0 Eigenvalues --- 0.00048 0.00620 0.01426 0.01911 0.01955 Eigenvalues --- 0.02030 0.02145 0.02158 0.02262 0.02357 Eigenvalues --- 0.02459 0.05201 0.05810 0.07680 0.09765 Eigenvalues --- 0.10907 0.13246 0.14539 0.15794 0.15999 Eigenvalues --- 0.16001 0.16166 0.16507 0.17157 0.20698 Eigenvalues --- 0.21991 0.22012 0.23893 0.24199 0.26598 Eigenvalues --- 0.28887 0.31643 0.33074 0.33611 0.33684 Eigenvalues --- 0.33701 0.33722 0.34975 0.38328 0.38888 Eigenvalues --- 0.41695 0.41984 0.42650 0.46734 0.47295 Eigenvalues --- 0.48481 0.51201 0.64827 1.00311 1.25863 Eigenvalues --- 5.95727 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-4.67293816D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91360 0.31477 -0.23611 -0.04853 0.05626 Iteration 1 RMS(Cart)= 0.00027515 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00003 0.00002 0.00006 0.00008 2.63283 R2 2.64580 -0.00001 -0.00004 -0.00005 -0.00009 2.64571 R3 2.05754 0.00000 0.00000 0.00000 0.00000 2.05754 R4 2.66263 -0.00003 -0.00003 -0.00006 -0.00009 2.66254 R5 2.05761 0.00000 0.00000 0.00000 0.00000 2.05761 R6 2.65444 0.00001 0.00006 0.00003 0.00010 2.65453 R7 2.81658 0.00001 -0.00008 -0.00002 -0.00010 2.81648 R8 2.65780 -0.00002 -0.00001 -0.00005 -0.00006 2.65773 R9 2.84441 -0.00001 0.00003 0.00001 0.00005 2.84446 R10 2.63318 0.00003 0.00002 0.00006 0.00008 2.63326 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09401 0.00001 0.00003 0.00004 0.00008 2.09409 R14 2.09676 0.00000 0.00001 0.00002 0.00003 2.09680 R15 2.10130 -0.00001 -0.00004 -0.00003 -0.00007 2.10123 R16 2.09961 0.00001 0.00004 -0.00002 0.00002 2.09962 R17 2.69695 -0.00003 -0.00002 -0.00003 -0.00004 2.69691 R18 3.18837 0.00002 -0.00002 -0.00003 -0.00005 3.18832 R19 2.76652 0.00001 -0.00005 0.00006 0.00001 2.76652 A1 2.09271 0.00001 0.00000 -0.00001 0.00000 2.09271 A2 2.09581 -0.00001 -0.00002 -0.00005 -0.00007 2.09574 A3 2.09466 0.00000 0.00002 0.00005 0.00007 2.09474 A4 2.10867 -0.00001 0.00004 -0.00001 0.00003 2.10871 A5 2.08687 0.00000 -0.00004 -0.00004 -0.00007 2.08680 A6 2.08763 0.00001 0.00000 0.00005 0.00004 2.08767 A7 2.08043 0.00000 -0.00005 0.00002 -0.00003 2.08040 A8 2.05700 0.00004 -0.00001 0.00004 0.00004 2.05704 A9 2.14558 -0.00004 0.00005 -0.00006 -0.00001 2.14557 A10 2.08630 0.00002 0.00001 -0.00002 0.00000 2.08629 A11 2.15994 -0.00008 0.00000 0.00007 0.00007 2.16001 A12 2.03658 0.00006 -0.00001 -0.00005 -0.00006 2.03652 A13 2.10881 -0.00002 0.00001 0.00001 0.00002 2.10882 A14 2.08840 0.00002 0.00002 0.00005 0.00007 2.08846 A15 2.08598 0.00000 -0.00003 -0.00006 -0.00008 2.08590 A16 2.08945 0.00000 -0.00001 0.00000 -0.00001 2.08944 A17 2.09630 0.00001 0.00003 0.00005 0.00008 2.09637 A18 2.09743 -0.00001 -0.00002 -0.00005 -0.00006 2.09737 A19 1.93641 0.00001 -0.00005 0.00005 0.00000 1.93642 A20 1.91326 0.00003 0.00007 0.00012 0.00019 1.91345 A21 1.85385 -0.00002 -0.00001 -0.00020 -0.00021 1.85364 A22 1.92883 0.00000 0.00011 -0.00008 0.00003 1.92886 A23 1.95196 0.00005 0.00008 -0.00013 -0.00004 1.95192 A24 2.00155 -0.00014 -0.00006 0.00002 -0.00005 2.00150 A25 1.90883 0.00000 -0.00012 0.00016 0.00004 1.90887 A26 1.88234 0.00007 -0.00004 0.00002 -0.00002 1.88232 A27 1.78350 0.00003 0.00002 0.00002 0.00004 1.78354 A28 1.91629 0.00002 0.00018 0.00001 0.00019 1.91648 A29 2.05598 -0.00008 0.00024 -0.00002 0.00022 2.05620 D1 0.00021 0.00000 -0.00001 0.00000 -0.00001 0.00020 D2 3.13871 0.00000 -0.00007 0.00006 0.00000 3.13870 D3 -3.13923 0.00000 -0.00002 0.00001 -0.00001 -3.13924 D4 -0.00074 0.00000 -0.00007 0.00007 0.00000 -0.00074 D5 -0.00194 0.00000 0.00001 0.00004 0.00005 -0.00189 D6 -3.14087 0.00000 -0.00003 0.00007 0.00003 -3.14084 D7 3.13751 0.00000 0.00001 0.00003 0.00004 3.13755 D8 -0.00143 0.00000 -0.00003 0.00006 0.00003 -0.00139 D9 0.00001 0.00000 -0.00001 -0.00005 -0.00006 -0.00006 D10 -3.12172 -0.00002 0.00000 -0.00015 -0.00015 -3.12187 D11 -3.13849 0.00000 0.00004 -0.00011 -0.00007 -3.13856 D12 0.02297 -0.00001 0.00005 -0.00021 -0.00016 0.02282 D13 0.00149 0.00001 0.00004 0.00006 0.00010 0.00159 D14 3.11297 0.00001 0.00017 0.00012 0.00029 3.11326 D15 3.12215 0.00002 0.00003 0.00016 0.00019 3.12234 D16 -0.04955 0.00002 0.00016 0.00022 0.00038 -0.04917 D17 -0.61512 0.00001 -0.00025 0.00013 -0.00012 -0.61524 D18 1.42689 0.00001 -0.00026 0.00000 -0.00026 1.42663 D19 2.54713 0.00000 -0.00024 0.00003 -0.00021 2.54692 D20 -1.69404 0.00000 -0.00025 -0.00011 -0.00035 -1.69439 D21 -0.00325 -0.00001 -0.00005 -0.00001 -0.00006 -0.00331 D22 3.13612 0.00000 0.00000 -0.00009 -0.00008 3.13604 D23 -3.11682 -0.00001 -0.00017 -0.00008 -0.00025 -3.11707 D24 0.02255 0.00000 -0.00011 -0.00015 -0.00026 0.02228 D25 -1.89628 0.00004 -0.00017 -0.00041 -0.00059 -1.89686 D26 2.25584 0.00000 -0.00015 -0.00048 -0.00063 2.25522 D27 0.23562 0.00002 -0.00019 -0.00043 -0.00062 0.23500 D28 1.21599 0.00004 -0.00005 -0.00035 -0.00040 1.21559 D29 -0.91507 0.00000 -0.00003 -0.00041 -0.00044 -0.91551 D30 -2.93530 0.00002 -0.00006 -0.00036 -0.00043 -2.93573 D31 0.00347 0.00000 0.00003 -0.00004 -0.00001 0.00346 D32 -3.14078 0.00000 0.00007 -0.00006 0.00000 -3.14078 D33 -3.13590 0.00000 -0.00003 0.00004 0.00001 -3.13589 D34 0.00304 0.00000 0.00001 0.00001 0.00002 0.00305 D35 -0.84825 0.00007 0.00025 0.00040 0.00065 -0.84760 D36 1.30868 0.00003 0.00032 0.00033 0.00065 1.30933 D37 -2.96365 0.00006 0.00017 0.00053 0.00070 -2.96295 D38 -0.88414 0.00001 -0.00032 -0.00014 -0.00046 -0.88459 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000963 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-4.103327D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,17) 1.1096 -DE/DX = 0.0 ! ! R15 R(11,15) 1.112 -DE/DX = 0.0 ! ! R16 R(11,16) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,18) 1.4272 -DE/DX = 0.0 ! ! R18 R(14,18) 1.6872 -DE/DX = 0.0 ! ! R19 R(14,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9035 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.081 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.818 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5691 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6126 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1996 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8575 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9325 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.536 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7555 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 116.6875 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.8257 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6564 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5178 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1089 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1741 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9483 -DE/DX = 0.0 ! ! A20 A(3,10,17) 109.6216 -DE/DX = 0.0 ! ! A21 A(7,10,17) 106.2176 -DE/DX = 0.0 ! ! A22 A(4,11,15) 110.5136 -DE/DX = 0.0 ! ! A23 A(4,11,16) 111.839 -DE/DX = 0.0001 ! ! A24 A(4,11,18) 114.6804 -DE/DX = -0.0001 ! ! A25 A(15,11,16) 109.3681 -DE/DX = 0.0 ! ! A26 A(15,11,18) 107.8499 -DE/DX = 0.0001 ! ! A27 A(16,11,18) 102.1871 -DE/DX = 0.0 ! ! A28 A(18,14,19) 109.7952 -DE/DX = 0.0 ! ! A29 A(11,18,14) 117.799 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0121 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8346 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8648 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0423 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1109 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9587 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7661 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0817 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8614 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8221 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3162 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0852 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3598 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8861 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8392 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2439 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 81.7548 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 145.94 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) -97.0613 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1862 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6863 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.5807 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.2918 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -108.6487 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 129.2504 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 13.4999 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 69.6712 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -52.4297 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -168.1802 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.1989 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9534 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.6738 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.1739 -DE/DX = 0.0 ! ! D35 D(4,11,18,14) -48.6011 -DE/DX = 0.0001 ! ! D36 D(15,11,18,14) 74.982 -DE/DX = 0.0 ! ! D37 D(16,11,18,14) -169.8048 -DE/DX = 0.0001 ! ! D38 D(19,14,18,11) -50.6573 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345352 -2.820440 0.165521 2 6 0 -1.972232 -2.835496 -0.069625 3 6 0 -1.259686 -1.635329 -0.262414 4 6 0 -1.950431 -0.413144 -0.215272 5 6 0 -3.336273 -0.408777 0.024543 6 6 0 -4.032248 -1.601306 0.211913 7 1 0 0.657165 -2.569001 0.027949 8 1 0 -3.883700 -3.754950 0.315064 9 1 0 -1.443019 -3.786529 -0.101897 10 6 0 0.202635 -1.729636 -0.534864 11 6 0 -1.287167 0.928980 -0.371500 12 1 0 -3.873270 0.538643 0.066625 13 1 0 -5.104709 -1.585613 0.396031 14 16 0 1.120304 -0.203370 -0.144904 15 1 0 -1.267802 1.469513 0.600050 16 1 0 -1.798647 1.556727 -1.132279 17 1 0 0.367900 -1.951528 -1.609374 18 8 0 0.048807 0.878943 -0.870976 19 8 0 1.091973 -0.029339 1.308416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393190 0.000000 3 C 2.436723 1.409003 0.000000 4 C 2.808182 2.426825 1.404667 0.000000 5 C 2.415797 2.785397 2.428783 1.406445 0.000000 6 C 1.400096 2.417883 2.813049 2.434785 1.393418 7 H 4.012765 2.644668 2.151830 3.392113 4.540277 8 H 1.088802 2.155712 3.422239 3.896980 3.403080 9 H 2.150282 1.088840 2.164957 3.413217 3.874223 10 C 3.777381 2.483832 1.490472 2.543814 3.818570 11 C 4.310762 3.838192 2.566775 1.505199 2.478968 12 H 3.401753 3.875219 3.415442 2.163948 1.089836 13 H 2.161775 3.404622 3.901310 3.420210 2.156458 14 S 5.185316 4.061715 2.780049 3.078697 4.464525 15 H 4.786306 4.413364 3.222414 2.162205 2.852675 16 H 4.820392 4.522276 3.352069 2.178148 2.750588 17 H 4.206364 2.937421 2.136192 3.112042 4.332512 18 O 5.126410 4.303931 2.898977 2.469087 3.730810 19 O 5.365287 4.377541 3.252232 3.424201 4.626193 6 7 8 9 10 6 C 0.000000 7 H 4.791750 0.000000 8 H 2.161224 4.701953 0.000000 9 H 3.402615 2.431051 2.476243 0.000000 10 C 4.302137 1.108101 4.639225 2.669541 0.000000 11 C 3.778649 4.021921 5.399311 4.725781 3.051956 12 H 2.150759 5.493977 4.300788 4.964035 4.703178 13 H 1.088263 5.856767 2.490671 4.301155 5.390288 14 S 5.350733 2.416730 6.153483 4.405849 1.823094 15 H 4.150029 4.510253 5.849714 5.305602 3.699293 16 H 4.094997 4.939511 5.886948 5.453306 3.893869 17 H 4.775044 1.773632 5.003188 2.986493 1.109558 18 O 4.896866 3.614759 6.192275 4.958192 2.634639 19 O 5.470927 2.877244 6.294779 4.746751 2.660754 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635289 2.477380 0.000000 14 S 2.670109 5.052832 6.399531 0.000000 15 H 1.111962 2.817716 4.908897 3.009409 0.000000 16 H 1.111064 2.603445 4.810413 3.548680 1.813938 17 H 3.545265 5.195907 5.839947 2.401425 4.388689 18 O 1.427167 4.046923 5.851330 1.687214 2.060619 19 O 3.066072 5.149591 6.453936 1.463977 2.883899 16 17 18 19 16 H 0.000000 17 H 4.150831 0.000000 18 O 1.985133 2.942554 0.000000 19 O 4.102228 3.568275 2.581263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958144 -0.860510 -0.129081 2 6 0 1.718980 -1.443719 0.126497 3 6 0 0.559161 -0.652320 0.243957 4 6 0 0.662895 0.741108 0.100134 5 6 0 1.918204 1.319782 -0.159526 6 6 0 3.059687 0.528578 -0.271883 7 1 0 -0.770534 -2.332823 0.048523 8 1 0 3.846330 -1.483726 -0.219731 9 1 0 1.645827 -2.524778 0.233891 10 6 0 -0.727473 -1.342434 0.543663 11 6 0 -0.512324 1.678953 0.170335 12 1 0 2.000106 2.400216 -0.276562 13 1 0 4.025851 0.987601 -0.472236 14 16 0 -2.201928 -0.385627 0.059744 15 1 0 -0.743841 2.089616 -0.836747 16 1 0 -0.330852 2.516805 0.877114 17 1 0 -0.800662 -1.537397 1.633504 18 8 0 -1.707513 1.098671 0.691491 19 8 0 -2.225615 -0.318935 -1.402521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490898 0.7368639 0.6155490 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16461 -1.10358 -1.06584 -1.00317 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64943 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52652 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35903 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01028 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12331 0.13721 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18010 0.18555 Alpha virt. eigenvalues -- 0.19295 0.20043 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16461 -1.10358 -1.06584 -1.00317 -0.98081 1 1 C 1S 0.02548 0.32913 -0.16879 -0.08293 0.39493 2 1PX -0.01644 -0.10608 0.03765 -0.05670 -0.02487 3 1PY 0.00577 0.07174 -0.02727 -0.10690 0.01216 4 1PZ 0.00192 0.01121 -0.00361 0.01927 0.00332 5 2 C 1S 0.05634 0.33987 -0.14659 0.22398 0.23065 6 1PX -0.02782 0.00080 -0.02547 -0.14493 0.14623 7 1PY 0.02134 0.12817 -0.03651 -0.00813 0.01163 8 1PZ 0.00121 -0.01063 0.00838 0.02597 -0.02452 9 3 C 1S 0.15945 0.36006 -0.04326 0.37761 -0.14120 10 1PX -0.05297 0.10715 -0.06754 -0.08009 0.09554 11 1PY 0.01738 0.05708 0.05006 -0.14388 -0.13099 12 1PZ -0.00120 -0.01813 0.01157 0.03330 -0.00316 13 4 C 1S 0.13474 0.37703 0.08381 -0.08708 -0.40041 14 1PX -0.04687 0.08869 -0.12520 -0.08309 0.03704 15 1PY -0.02767 -0.06025 0.06363 -0.18461 -0.07264 16 1PZ 0.00420 -0.00774 0.01761 0.03347 0.00508 17 5 C 1S 0.04276 0.35052 -0.06856 -0.31492 -0.17504 18 1PX -0.02221 -0.02265 -0.05803 -0.03075 0.18249 19 1PY -0.01752 -0.12443 0.04709 0.02036 -0.03979 20 1PZ 0.00425 0.01576 0.00582 0.00342 -0.02523 21 6 C 1S 0.02331 0.33000 -0.15143 -0.27943 0.21819 22 1PX -0.01519 -0.11706 0.02941 0.05484 0.04723 23 1PY -0.00477 -0.05077 0.03494 -0.03736 -0.14174 24 1PZ 0.00272 0.02390 -0.00788 -0.00545 0.00558 25 7 H 1S 0.08057 0.03206 -0.02509 0.19625 -0.03724 26 8 H 1S 0.00508 0.09403 -0.05573 -0.03068 0.16651 27 9 H 1S 0.01985 0.09966 -0.04914 0.11599 0.09270 28 10 C 1S 0.22066 0.08681 -0.01494 0.45337 -0.10457 29 1PX -0.04334 0.08732 0.00320 0.09113 -0.03333 30 1PY 0.07358 0.02220 0.02650 0.01805 -0.02466 31 1PZ -0.04482 0.00090 0.02277 -0.00237 0.01044 32 11 C 1S 0.15980 0.14898 0.36700 -0.17343 -0.25623 33 1PX -0.05356 0.05721 -0.13871 -0.00994 -0.20520 34 1PY -0.07905 -0.04149 -0.08323 -0.02405 -0.00146 35 1PZ 0.00718 0.00314 0.06327 0.00162 0.04562 36 12 H 1S 0.01292 0.10546 -0.00935 -0.13638 -0.09341 37 13 H 1S 0.00438 0.09409 -0.04935 -0.11147 0.08986 38 14 S 1S 0.57489 -0.13884 -0.09917 0.05089 0.06386 39 1PX 0.13579 0.02086 0.06357 0.10845 -0.00643 40 1PY 0.07374 -0.00675 0.12811 -0.07535 0.11864 41 1PZ -0.20567 0.10461 0.20838 0.14417 0.06390 42 1D 0 0.05185 -0.02763 -0.05179 -0.03487 -0.00944 43 1D+1 0.01472 -0.00182 0.00187 0.00671 0.00254 44 1D-1 0.00299 -0.00013 0.01004 0.00017 0.01585 45 1D+2 -0.00667 0.00362 -0.00978 0.00604 -0.01817 46 1D-2 0.00051 0.00047 0.01510 -0.01483 0.01174 47 15 H 1S 0.06372 0.05322 0.13143 -0.08097 -0.11105 48 16 H 1S 0.04353 0.05951 0.13817 -0.08634 -0.11714 49 17 H 1S 0.07415 0.03836 0.00245 0.19829 -0.03806 50 18 O 1S 0.31780 0.03111 0.63194 -0.07080 0.41983 51 1PX 0.04861 0.05273 0.17321 -0.04225 -0.06538 52 1PY -0.10248 0.02504 0.02507 -0.06978 -0.07065 53 1PZ -0.11090 0.00208 -0.09459 0.03234 -0.02646 54 19 O 1S 0.47691 -0.21005 -0.35826 -0.24789 -0.06466 55 1PX 0.03156 0.00182 0.00813 0.01971 -0.00555 56 1PY -0.00259 0.00493 0.03220 -0.01376 0.02038 57 1PZ 0.27574 -0.09663 -0.13309 -0.05793 -0.00460 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78519 -0.70603 1 1 C 1S 0.15445 0.27737 0.24154 -0.07831 0.20997 2 1PX -0.10783 0.12870 0.00823 -0.17047 0.08506 3 1PY -0.17450 0.04816 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-0.18579 0.18245 -0.14805 24 1PZ 0.00547 -0.00979 0.01317 0.00672 0.03104 25 7 H 1S -0.10371 0.16867 -0.11285 0.09997 0.15510 26 8 H 1S 0.07450 0.17054 0.15002 -0.04172 0.18232 27 9 H 1S 0.15434 -0.00739 -0.02928 0.25344 -0.07627 28 10 C 1S -0.26760 0.31449 -0.13764 0.06770 0.23353 29 1PX 0.10356 -0.08407 -0.19903 -0.10279 -0.03270 30 1PY -0.01934 -0.06455 0.11159 -0.13223 -0.14129 31 1PZ -0.02039 0.02009 -0.01177 0.01811 0.11081 32 11 C 1S 0.26730 0.36147 0.00290 0.05398 -0.19462 33 1PX -0.02470 0.00760 0.20671 0.02034 0.03703 34 1PY 0.02921 0.09682 -0.06650 0.12564 -0.10096 35 1PZ 0.01279 -0.00911 -0.09357 -0.02365 0.12244 36 12 H 1S -0.13637 -0.03092 -0.07227 0.25043 0.03932 37 13 H 1S -0.14862 0.12903 -0.12951 -0.11685 -0.17514 38 14 S 1S -0.23111 0.01718 0.36665 0.12662 -0.26994 39 1PX -0.10939 0.07923 0.05873 -0.00419 0.01587 40 1PY 0.00997 -0.18426 0.05595 -0.02314 -0.07833 41 1PZ -0.17812 0.00186 0.13372 0.03991 0.01468 42 1D 0 0.03623 -0.00859 -0.02632 -0.00560 0.00675 43 1D+1 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0.00673 0.16862 25 7 H 1S -0.05391 -0.06506 0.02343 -0.25357 0.24131 26 8 H 1S 0.12486 -0.06807 -0.02738 0.10872 0.17952 27 9 H 1S 0.13559 -0.00516 -0.23188 0.15342 -0.07866 28 10 C 1S -0.00055 -0.02616 -0.03034 -0.03392 -0.01446 29 1PX -0.00852 0.20622 -0.25896 -0.17401 -0.07506 30 1PY -0.12276 0.00724 -0.14201 0.33942 -0.29162 31 1PZ 0.43058 0.12761 0.16220 0.09779 -0.18155 32 11 C 1S -0.02999 -0.02616 -0.01933 -0.02999 0.03365 33 1PX -0.19030 -0.03188 -0.06872 -0.19702 -0.03955 34 1PY -0.00658 -0.34788 -0.14690 0.13082 0.09469 35 1PZ -0.12078 0.12855 -0.09716 -0.06217 0.21059 36 12 H 1S -0.10164 0.03744 0.26626 -0.07177 -0.06879 37 13 H 1S 0.12030 -0.15837 0.19688 -0.00250 0.02269 38 14 S 1S 0.03952 -0.02816 0.02115 0.04187 -0.00768 39 1PX -0.23767 -0.01188 0.02526 0.27393 0.11938 40 1PY 0.04559 0.13388 -0.10269 -0.12488 0.22787 41 1PZ -0.11307 -0.13510 0.06307 0.14848 0.03689 42 1D 0 0.04043 0.03155 -0.01527 -0.04637 -0.04460 43 1D+1 0.02351 0.00643 0.00736 -0.01914 -0.03098 44 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C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.691603 Mulliken charges: 1 1 C -0.119044 2 C -0.201207 3 C 0.103033 4 C -0.092859 5 C -0.142117 6 C -0.158021 7 H 0.192856 8 H 0.145600 9 H 0.152071 10 C -0.606927 11 C -0.019435 12 H 0.147639 13 H 0.149182 14 S 1.215906 15 H 0.147118 16 H 0.155222 17 H 0.194830 18 O -0.572243 19 O -0.691603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026556 2 C -0.049136 3 C 0.103033 4 C -0.092859 5 C 0.005523 6 C -0.008839 10 C -0.219241 11 C 0.282904 14 S 1.215906 18 O -0.572243 19 O -0.691603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4433 Y= -0.9229 Z= 2.6659 Tot= 3.1689 N-N= 3.431214675704D+02 E-N=-6.145734949556D+02 KE=-3.440784203382D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164609 -0.938710 2 O -1.103583 -1.089008 3 O -1.065837 -0.917320 4 O -1.003172 -0.996269 5 O -0.980807 -0.942771 6 O -0.920411 -0.884448 7 O -0.861073 -0.837752 8 O -0.810164 -0.726920 9 O -0.785187 -0.775394 10 O -0.706028 -0.673639 11 O -0.649434 -0.581834 12 O -0.616406 -0.549616 13 O -0.590199 -0.545193 14 O -0.587715 -0.554918 15 O -0.572374 -0.572025 16 O -0.545475 -0.494923 17 O -0.535336 -0.463289 18 O -0.526525 -0.505375 19 O -0.515151 -0.451715 20 O -0.487801 -0.437037 21 O -0.474614 -0.430429 22 O -0.468023 -0.415107 23 O -0.450900 -0.407531 24 O -0.445699 -0.378415 25 O -0.409669 -0.292056 26 O -0.396682 -0.290049 27 O -0.359026 -0.392932 28 O -0.348017 -0.387018 29 O -0.328889 -0.272228 30 V 0.004052 -0.286036 31 V 0.005494 -0.279939 32 V 0.010281 -0.112216 33 V 0.026750 -0.144429 34 V 0.049454 -0.127057 35 V 0.090078 -0.244020 36 V 0.111607 -0.130447 37 V 0.123309 -0.211518 38 V 0.137213 -0.203403 39 V 0.161672 -0.226113 40 V 0.170548 -0.208477 41 V 0.174432 -0.172410 42 V 0.178259 -0.222714 43 V 0.180102 -0.226750 44 V 0.185551 -0.201719 45 V 0.192955 -0.249421 46 V 0.200425 -0.249333 47 V 0.202218 -0.237118 48 V 0.206772 -0.196406 49 V 0.209260 -0.237992 50 V 0.210875 -0.180595 51 V 0.216953 -0.144656 52 V 0.220319 -0.229992 53 V 0.222541 -0.228565 54 V 0.226301 -0.190811 55 V 0.228753 -0.122974 56 V 0.233994 -0.106275 57 V 0.266769 -0.032226 Total kinetic energy from orbitals=-3.440784203382D+01 1\1\GINC-CX1-102-19-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\07-Nov-2017\0 \\# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print\\Title Card Required\\0,1\C,-3.345351888,-2.8204402716,0.1655210 727\C,-1.9722319828,-2.8354956818,-0.0696252891\C,-1.2596863214,-1.635 3290472,-0.2624143906\C,-1.9504313564,-0.4131437143,-0.2152720774\C,-3 .3362727414,-0.4087773039,0.0245425145\C,-4.0322482322,-1.6013056412,0 .2119131794\H,0.6571646172,-2.5690006516,0.0279492578\H,-3.8837001292, -3.7549500275,0.3150637219\H,-1.4430190936,-3.7865294178,-0.1018968333 \C,0.2026354183,-1.7296362816,-0.5348639303\C,-1.2871666284,0.92897998 81,-0.3714997543\H,-3.8732699765,0.5386434322,0.0666248401\H,-5.104708 6449,-1.5856125306,0.396030574\S,1.120304486,-0.2033703026,-0.14490432 11\H,-1.2678015928,1.4695125625,0.6000503947\H,-1.7986467067,1.5567267 958,-1.1322793853\H,0.3678997728,-1.9515284229,-1.6093735448\O,0.04880 68918,0.8789433212,-0.8709761389\O,1.0919728382,-0.0293389553,1.308415 6199\\Version=ES64L-G09RevD.01\State=1-A\HF=-0.0780082\RMSD=4.912e-09\ RMSF=2.102e-05\Dipole=-0.3431495,-0.6441658,-1.0107606\PG=C01 [X(C8H8O 2S1)]\\@ MEN HAVE BECOME THE TOOLS OF THEIR TOOLS... THOREAU Job cpu time: 0 days 0 hours 2 minutes 15.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 23:48:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.345351888,-2.8204402716,0.1655210727 C,0,-1.9722319828,-2.8354956818,-0.0696252891 C,0,-1.2596863214,-1.6353290472,-0.2624143906 C,0,-1.9504313564,-0.4131437143,-0.2152720774 C,0,-3.3362727414,-0.4087773039,0.0245425145 C,0,-4.0322482322,-1.6013056412,0.2119131794 H,0,0.6571646172,-2.5690006516,0.0279492578 H,0,-3.8837001292,-3.7549500275,0.3150637219 H,0,-1.4430190936,-3.7865294178,-0.1018968333 C,0,0.2026354183,-1.7296362816,-0.5348639303 C,0,-1.2871666284,0.9289799881,-0.3714997543 H,0,-3.8732699765,0.5386434322,0.0666248401 H,0,-5.1047086449,-1.5856125306,0.396030574 S,0,1.120304486,-0.2033703026,-0.1449043211 H,0,-1.2678015928,1.4695125625,0.6000503947 H,0,-1.7986467067,1.5567267958,-1.1322793853 H,0,0.3678997728,-1.9515284229,-1.6093735448 O,0,0.0488068918,0.8789433212,-0.8709761389 O,0,1.0919728382,-0.0293389553,1.3084156199 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4001 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.409 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4047 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5052 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3934 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1081 calculate D2E/DX2 analytically ! ! R14 R(10,17) 1.1096 calculate D2E/DX2 analytically ! ! R15 R(11,15) 1.112 calculate D2E/DX2 analytically ! ! R16 R(11,16) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.4272 calculate D2E/DX2 analytically ! ! R18 R(14,18) 1.6872 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9035 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.081 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0153 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.818 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5691 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6126 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.1996 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8575 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9325 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.536 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7555 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6875 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.8257 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6564 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5178 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7168 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1089 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1741 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9483 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 109.6216 calculate D2E/DX2 analytically ! ! A21 A(7,10,17) 106.2176 calculate D2E/DX2 analytically ! ! A22 A(4,11,15) 110.5136 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 111.839 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 114.6804 calculate D2E/DX2 analytically ! ! A25 A(15,11,16) 109.3681 calculate D2E/DX2 analytically ! ! A26 A(15,11,18) 107.8499 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 102.1871 calculate D2E/DX2 analytically ! ! A28 A(18,14,19) 109.7952 calculate D2E/DX2 analytically ! ! A29 A(11,18,14) 117.799 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0121 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8346 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.8648 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0423 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1109 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.9587 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7661 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0817 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0003 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -178.8614 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.8221 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 1.3162 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0852 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 178.3598 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 178.8861 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -2.8392 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -35.2439 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 81.7548 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) 145.94 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,17) -97.0613 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.1862 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.6863 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -178.5807 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 1.2918 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,15) -108.6487 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 129.2504 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 13.4999 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 69.6712 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -52.4297 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -168.1802 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.1989 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.9534 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.6738 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.1739 calculate D2E/DX2 analytically ! ! D35 D(4,11,18,14) -48.6011 calculate D2E/DX2 analytically ! ! D36 D(15,11,18,14) 74.982 calculate D2E/DX2 analytically ! ! D37 D(16,11,18,14) -169.8048 calculate D2E/DX2 analytically ! ! D38 D(19,14,18,11) -50.6573 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.345352 -2.820440 0.165521 2 6 0 -1.972232 -2.835496 -0.069625 3 6 0 -1.259686 -1.635329 -0.262414 4 6 0 -1.950431 -0.413144 -0.215272 5 6 0 -3.336273 -0.408777 0.024543 6 6 0 -4.032248 -1.601306 0.211913 7 1 0 0.657165 -2.569001 0.027949 8 1 0 -3.883700 -3.754950 0.315064 9 1 0 -1.443019 -3.786529 -0.101897 10 6 0 0.202635 -1.729636 -0.534864 11 6 0 -1.287167 0.928980 -0.371500 12 1 0 -3.873270 0.538643 0.066625 13 1 0 -5.104709 -1.585613 0.396031 14 16 0 1.120304 -0.203370 -0.144904 15 1 0 -1.267802 1.469513 0.600050 16 1 0 -1.798647 1.556727 -1.132279 17 1 0 0.367900 -1.951528 -1.609374 18 8 0 0.048807 0.878943 -0.870976 19 8 0 1.091973 -0.029339 1.308416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393190 0.000000 3 C 2.436723 1.409003 0.000000 4 C 2.808182 2.426825 1.404667 0.000000 5 C 2.415797 2.785397 2.428783 1.406445 0.000000 6 C 1.400096 2.417883 2.813049 2.434785 1.393418 7 H 4.012765 2.644668 2.151830 3.392113 4.540277 8 H 1.088802 2.155712 3.422239 3.896980 3.403080 9 H 2.150282 1.088840 2.164957 3.413217 3.874223 10 C 3.777381 2.483832 1.490472 2.543814 3.818570 11 C 4.310762 3.838192 2.566775 1.505199 2.478968 12 H 3.401753 3.875219 3.415442 2.163948 1.089836 13 H 2.161775 3.404622 3.901310 3.420210 2.156458 14 S 5.185316 4.061715 2.780049 3.078697 4.464525 15 H 4.786306 4.413364 3.222414 2.162205 2.852675 16 H 4.820392 4.522276 3.352069 2.178148 2.750588 17 H 4.206364 2.937421 2.136192 3.112042 4.332512 18 O 5.126410 4.303931 2.898977 2.469087 3.730810 19 O 5.365287 4.377541 3.252232 3.424201 4.626193 6 7 8 9 10 6 C 0.000000 7 H 4.791750 0.000000 8 H 2.161224 4.701953 0.000000 9 H 3.402615 2.431051 2.476243 0.000000 10 C 4.302137 1.108101 4.639225 2.669541 0.000000 11 C 3.778649 4.021921 5.399311 4.725781 3.051956 12 H 2.150759 5.493977 4.300788 4.964035 4.703178 13 H 1.088263 5.856767 2.490671 4.301155 5.390288 14 S 5.350733 2.416730 6.153483 4.405849 1.823094 15 H 4.150029 4.510253 5.849714 5.305602 3.699293 16 H 4.094997 4.939511 5.886948 5.453306 3.893869 17 H 4.775044 1.773632 5.003188 2.986493 1.109558 18 O 4.896866 3.614759 6.192275 4.958192 2.634639 19 O 5.470927 2.877244 6.294779 4.746751 2.660754 11 12 13 14 15 11 C 0.000000 12 H 2.651838 0.000000 13 H 4.635289 2.477380 0.000000 14 S 2.670109 5.052832 6.399531 0.000000 15 H 1.111962 2.817716 4.908897 3.009409 0.000000 16 H 1.111064 2.603445 4.810413 3.548680 1.813938 17 H 3.545265 5.195907 5.839947 2.401425 4.388689 18 O 1.427167 4.046923 5.851330 1.687214 2.060619 19 O 3.066072 5.149591 6.453936 1.463977 2.883899 16 17 18 19 16 H 0.000000 17 H 4.150831 0.000000 18 O 1.985133 2.942554 0.000000 19 O 4.102228 3.568275 2.581263 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958144 -0.860510 -0.129081 2 6 0 1.718980 -1.443719 0.126497 3 6 0 0.559161 -0.652320 0.243957 4 6 0 0.662895 0.741108 0.100134 5 6 0 1.918204 1.319782 -0.159526 6 6 0 3.059687 0.528578 -0.271883 7 1 0 -0.770534 -2.332823 0.048523 8 1 0 3.846330 -1.483726 -0.219731 9 1 0 1.645827 -2.524778 0.233891 10 6 0 -0.727473 -1.342434 0.543663 11 6 0 -0.512324 1.678953 0.170335 12 1 0 2.000106 2.400216 -0.276562 13 1 0 4.025851 0.987601 -0.472236 14 16 0 -2.201928 -0.385627 0.059744 15 1 0 -0.743841 2.089616 -0.836747 16 1 0 -0.330852 2.516805 0.877114 17 1 0 -0.800662 -1.537397 1.633504 18 8 0 -1.707513 1.098671 0.691491 19 8 0 -2.225615 -0.318935 -1.402521 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1490898 0.7368639 0.6155490 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.590081278666 -1.626128325124 -0.243927517106 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.248401507510 -2.728233226119 0.239044161535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.056660979180 -1.232706834477 0.461011996109 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.252690855422 1.400490858958 0.189225811734 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.624879962525 2.494026821380 -0.301460380037 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.781971236252 0.998866862137 -0.513784700165 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.456098795973 -4.408395723138 0.091695890075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.268510629436 -2.803834993061 -0.415230545556 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.110161603551 -4.771138200163 0.441989279780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.374725172760 -2.536831835861 1.027374636804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.968152872018 3.172761015484 0.321887363829 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.779653240683 4.535751180297 -0.522625872300 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.607756591739 1.866295640175 -0.892397095643 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom S14 Shell 14 SPD 6 bf 38 - 46 -4.161040551626 -0.728729407360 0.112900175011 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom H15 Shell 15 S 6 bf 47 - 47 -1.405655259011 3.948802854590 -1.581223287697 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 48 - 48 -0.625219657376 4.756071565993 1.657504820616 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 49 - 49 -1.513031142039 -2.905259109754 3.086874531550 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O18 Shell 18 SP 6 bf 50 - 53 -3.226731872823 2.076187180200 1.306728226692 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 -4.205802506383 -0.602699019632 -2.650380571343 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 343.1214675704 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082240306E-01 A.U. after 2 cycles NFock= 1 Conv=0.93D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.86D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.01D-07 Max=3.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16461 -1.10358 -1.06584 -1.00317 -0.98081 Alpha occ. eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78519 -0.70603 Alpha occ. eigenvalues -- -0.64943 -0.61641 -0.59020 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54547 -0.53534 -0.52652 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46802 -0.45090 -0.44570 -0.40967 Alpha occ. eigenvalues -- -0.39668 -0.35903 -0.34802 -0.32889 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01028 0.02675 0.04945 Alpha virt. eigenvalues -- 0.09008 0.11161 0.12331 0.13721 0.16167 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18010 0.18555 Alpha virt. eigenvalues -- 0.19295 0.20043 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21695 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22875 0.23399 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16461 -1.10358 -1.06584 -1.00317 -0.98081 1 1 C 1S 0.02548 0.32913 -0.16879 -0.08293 0.39493 2 1PX -0.01644 -0.10608 0.03765 -0.05670 -0.02487 3 1PY 0.00577 0.07174 -0.02727 -0.10690 0.01216 4 1PZ 0.00192 0.01121 -0.00361 0.01927 0.00332 5 2 C 1S 0.05634 0.33987 -0.14659 0.22398 0.23065 6 1PX -0.02782 0.00080 -0.02547 -0.14493 0.14623 7 1PY 0.02134 0.12817 -0.03651 -0.00813 0.01163 8 1PZ 0.00121 -0.01063 0.00838 0.02597 -0.02452 9 3 C 1S 0.15945 0.36006 -0.04326 0.37761 -0.14120 10 1PX -0.05297 0.10715 -0.06754 -0.08009 0.09554 11 1PY 0.01738 0.05708 0.05006 -0.14388 -0.13099 12 1PZ -0.00120 -0.01813 0.01157 0.03330 -0.00316 13 4 C 1S 0.13474 0.37703 0.08381 -0.08708 -0.40041 14 1PX -0.04687 0.08869 -0.12520 -0.08309 0.03704 15 1PY -0.02767 -0.06025 0.06363 -0.18461 -0.07264 16 1PZ 0.00420 -0.00774 0.01761 0.03347 0.00508 17 5 C 1S 0.04276 0.35052 -0.06856 -0.31492 -0.17504 18 1PX -0.02221 -0.02265 -0.05803 -0.03075 0.18249 19 1PY -0.01752 -0.12443 0.04709 0.02036 -0.03979 20 1PZ 0.00425 0.01576 0.00582 0.00342 -0.02523 21 6 C 1S 0.02331 0.33000 -0.15143 -0.27943 0.21819 22 1PX -0.01519 -0.11706 0.02941 0.05484 0.04723 23 1PY -0.00477 -0.05077 0.03494 -0.03736 -0.14174 24 1PZ 0.00272 0.02390 -0.00788 -0.00545 0.00558 25 7 H 1S 0.08057 0.03206 -0.02509 0.19625 -0.03724 26 8 H 1S 0.00508 0.09403 -0.05573 -0.03068 0.16651 27 9 H 1S 0.01985 0.09966 -0.04914 0.11599 0.09270 28 10 C 1S 0.22066 0.08681 -0.01494 0.45337 -0.10457 29 1PX -0.04334 0.08732 0.00320 0.09113 -0.03333 30 1PY 0.07358 0.02220 0.02650 0.01805 -0.02466 31 1PZ -0.04482 0.00090 0.02277 -0.00237 0.01044 32 11 C 1S 0.15980 0.14898 0.36700 -0.17343 -0.25623 33 1PX -0.05356 0.05721 -0.13871 -0.00994 -0.20520 34 1PY -0.07905 -0.04149 -0.08323 -0.02405 -0.00146 35 1PZ 0.00718 0.00314 0.06327 0.00162 0.04562 36 12 H 1S 0.01292 0.10546 -0.00935 -0.13638 -0.09341 37 13 H 1S 0.00438 0.09409 -0.04935 -0.11147 0.08986 38 14 S 1S 0.57489 -0.13884 -0.09917 0.05089 0.06386 39 1PX 0.13579 0.02086 0.06357 0.10845 -0.00643 40 1PY 0.07374 -0.00675 0.12811 -0.07535 0.11864 41 1PZ -0.20567 0.10461 0.20838 0.14417 0.06390 42 1D 0 0.05185 -0.02763 -0.05179 -0.03487 -0.00944 43 1D+1 0.01472 -0.00182 0.00187 0.00671 0.00254 44 1D-1 0.00299 -0.00013 0.01004 0.00017 0.01585 45 1D+2 -0.00667 0.00362 -0.00978 0.00604 -0.01817 46 1D-2 0.00051 0.00047 0.01510 -0.01483 0.01174 47 15 H 1S 0.06372 0.05322 0.13143 -0.08097 -0.11105 48 16 H 1S 0.04353 0.05951 0.13817 -0.08634 -0.11714 49 17 H 1S 0.07415 0.03836 0.00245 0.19829 -0.03806 50 18 O 1S 0.31780 0.03111 0.63194 -0.07080 0.41983 51 1PX 0.04861 0.05273 0.17321 -0.04225 -0.06538 52 1PY -0.10248 0.02504 0.02507 -0.06978 -0.07065 53 1PZ -0.11090 0.00208 -0.09459 0.03234 -0.02646 54 19 O 1S 0.47691 -0.21005 -0.35826 -0.24789 -0.06466 55 1PX 0.03156 0.00182 0.00813 0.01971 -0.00555 56 1PY -0.00259 0.00493 0.03220 -0.01376 0.02038 57 1PZ 0.27574 -0.09663 -0.13309 -0.05793 -0.00460 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86107 -0.81016 -0.78519 -0.70603 1 1 C 1S 0.15445 0.27737 0.24154 -0.07831 0.20997 2 1PX -0.10783 0.12870 0.00823 -0.17047 0.08506 3 1PY -0.17450 0.04816 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-0.18579 0.18245 -0.14805 24 1PZ 0.00547 -0.00979 0.01317 0.00672 0.03104 25 7 H 1S -0.10371 0.16867 -0.11285 0.09997 0.15510 26 8 H 1S 0.07450 0.17054 0.15002 -0.04172 0.18232 27 9 H 1S 0.15434 -0.00739 -0.02928 0.25344 -0.07627 28 10 C 1S -0.26760 0.31449 -0.13764 0.06770 0.23353 29 1PX 0.10356 -0.08407 -0.19903 -0.10279 -0.03270 30 1PY -0.01934 -0.06455 0.11159 -0.13223 -0.14129 31 1PZ -0.02039 0.02009 -0.01177 0.01811 0.11081 32 11 C 1S 0.26730 0.36147 0.00290 0.05398 -0.19462 33 1PX -0.02470 0.00760 0.20671 0.02034 0.03703 34 1PY 0.02921 0.09682 -0.06650 0.12564 -0.10096 35 1PZ 0.01279 -0.00911 -0.09357 -0.02365 0.12244 36 12 H 1S -0.13637 -0.03092 -0.07227 0.25043 0.03932 37 13 H 1S -0.14862 0.12903 -0.12951 -0.11685 -0.17514 38 14 S 1S -0.23111 0.01718 0.36665 0.12662 -0.26994 39 1PX -0.10939 0.07923 0.05873 -0.00419 0.01587 40 1PY 0.00997 -0.18426 0.05595 -0.02314 -0.07833 41 1PZ -0.17812 0.00186 0.13372 0.03991 0.01468 42 1D 0 0.03623 -0.00859 -0.02632 -0.00560 0.00675 43 1D+1 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0.00673 0.16862 25 7 H 1S -0.05391 -0.06506 0.02343 -0.25357 0.24131 26 8 H 1S 0.12486 -0.06807 -0.02738 0.10872 0.17952 27 9 H 1S 0.13559 -0.00516 -0.23188 0.15342 -0.07866 28 10 C 1S -0.00055 -0.02616 -0.03034 -0.03392 -0.01446 29 1PX -0.00852 0.20622 -0.25896 -0.17401 -0.07506 30 1PY -0.12276 0.00724 -0.14201 0.33942 -0.29162 31 1PZ 0.43058 0.12761 0.16220 0.09779 -0.18155 32 11 C 1S -0.02999 -0.02616 -0.01933 -0.02999 0.03365 33 1PX -0.19030 -0.03188 -0.06872 -0.19702 -0.03955 34 1PY -0.00658 -0.34788 -0.14690 0.13082 0.09469 35 1PZ -0.12078 0.12855 -0.09716 -0.06217 0.21059 36 12 H 1S -0.10164 0.03744 0.26626 -0.07177 -0.06879 37 13 H 1S 0.12030 -0.15837 0.19688 -0.00250 0.02269 38 14 S 1S 0.03952 -0.02816 0.02115 0.04187 -0.00768 39 1PX -0.23767 -0.01188 0.02526 0.27393 0.11938 40 1PY 0.04559 0.13388 -0.10269 -0.12488 0.22787 41 1PZ -0.11307 -0.13510 0.06307 0.14848 0.03689 42 1D 0 0.04043 0.03155 -0.01527 -0.04637 -0.04460 43 1D+1 0.02351 0.00643 0.00736 -0.01914 -0.03098 44 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C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.691603 Mulliken charges: 1 1 C -0.119044 2 C -0.201207 3 C 0.103033 4 C -0.092860 5 C -0.142117 6 C -0.158021 7 H 0.192856 8 H 0.145600 9 H 0.152071 10 C -0.606927 11 C -0.019435 12 H 0.147639 13 H 0.149182 14 S 1.215906 15 H 0.147118 16 H 0.155222 17 H 0.194830 18 O -0.572243 19 O -0.691603 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026556 2 C -0.049136 3 C 0.103033 4 C -0.092860 5 C 0.005523 6 C -0.008839 10 C -0.219242 11 C 0.282904 14 S 1.215906 18 O -0.572243 19 O -0.691603 APT charges: 1 1 C -0.133484 2 C -0.242661 3 C 0.192347 4 C -0.109897 5 C -0.124346 6 C -0.241864 7 H 0.217825 8 H 0.180705 9 H 0.178504 10 C -0.813710 11 C 0.083856 12 H 0.170476 13 H 0.188377 14 S 1.564269 15 H 0.113398 16 H 0.131740 17 H 0.200752 18 O -0.781057 19 O -0.775219 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047221 2 C -0.064157 3 C 0.192347 4 C -0.109897 5 C 0.046131 6 C -0.053487 10 C -0.395133 11 C 0.328994 14 S 1.564269 18 O -0.781057 19 O -0.775219 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4433 Y= -0.9229 Z= 2.6659 Tot= 3.1689 N-N= 3.431214675704D+02 E-N=-6.145734949632D+02 KE=-3.440784203365D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164609 -0.938710 2 O -1.103583 -1.089008 3 O -1.065837 -0.917320 4 O -1.003172 -0.996269 5 O -0.980807 -0.942771 6 O -0.920411 -0.884448 7 O -0.861073 -0.837752 8 O -0.810164 -0.726920 9 O -0.785187 -0.775394 10 O -0.706028 -0.673639 11 O -0.649434 -0.581834 12 O -0.616406 -0.549616 13 O -0.590199 -0.545193 14 O -0.587715 -0.554918 15 O -0.572374 -0.572025 16 O -0.545475 -0.494923 17 O -0.535336 -0.463289 18 O -0.526525 -0.505375 19 O -0.515151 -0.451715 20 O -0.487801 -0.437037 21 O -0.474614 -0.430429 22 O -0.468023 -0.415107 23 O -0.450900 -0.407531 24 O -0.445699 -0.378415 25 O -0.409669 -0.292056 26 O -0.396682 -0.290049 27 O -0.359026 -0.392932 28 O -0.348017 -0.387018 29 O -0.328889 -0.272228 30 V 0.004052 -0.286036 31 V 0.005494 -0.279939 32 V 0.010281 -0.112216 33 V 0.026750 -0.144429 34 V 0.049454 -0.127057 35 V 0.090078 -0.244020 36 V 0.111607 -0.130447 37 V 0.123309 -0.211518 38 V 0.137213 -0.203403 39 V 0.161672 -0.226113 40 V 0.170548 -0.208477 41 V 0.174432 -0.172410 42 V 0.178259 -0.222714 43 V 0.180102 -0.226750 44 V 0.185551 -0.201719 45 V 0.192955 -0.249421 46 V 0.200425 -0.249333 47 V 0.202218 -0.237118 48 V 0.206772 -0.196406 49 V 0.209260 -0.237992 50 V 0.210875 -0.180595 51 V 0.216953 -0.144656 52 V 0.220319 -0.229992 53 V 0.222541 -0.228565 54 V 0.226301 -0.190811 55 V 0.228753 -0.122974 56 V 0.233994 -0.106275 57 V 0.266769 -0.032226 Total kinetic energy from orbitals=-3.440784203365D+01 Exact polarizability: 119.857 -0.598 102.524 -1.164 -0.672 50.083 Approx polarizability: 87.931 0.841 93.849 -2.982 -0.604 44.285 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.7328 -0.4209 -0.1508 0.0824 0.7705 1.5906 Low frequencies --- 27.9825 97.2492 141.3774 Diagonal vibrational polarizability: 184.0967796 48.7984144 58.7138634 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 27.9820 97.2492 141.3774 Red. masses -- 4.1175 5.3631 2.9710 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.7048 9.0823 11.3901 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.13 0.01 0.02 0.14 0.04 0.00 0.07 2 6 0.05 0.01 0.02 0.04 0.01 0.22 0.04 0.02 0.12 3 6 0.03 -0.01 -0.09 -0.01 -0.03 0.05 0.03 0.01 0.03 4 6 0.02 -0.01 -0.09 -0.05 -0.04 -0.08 0.03 0.01 0.02 5 6 0.04 0.01 0.03 -0.09 -0.03 -0.24 0.02 -0.01 -0.09 6 6 0.06 0.03 0.14 -0.06 0.00 -0.14 0.02 -0.01 -0.09 7 1 0.01 0.05 -0.43 0.02 -0.02 -0.16 0.03 0.06 -0.25 8 1 0.09 0.04 0.22 0.05 0.05 0.28 0.05 0.01 0.15 9 1 0.06 0.01 0.02 0.09 0.02 0.41 0.05 0.03 0.21 10 6 0.02 -0.06 -0.21 -0.01 -0.07 -0.06 0.01 -0.01 -0.11 11 6 0.00 -0.04 -0.19 -0.06 -0.05 0.01 0.08 0.05 0.22 12 1 0.03 0.01 0.03 -0.14 -0.05 -0.42 0.01 -0.02 -0.18 13 1 0.07 0.04 0.22 -0.09 0.00 -0.27 0.00 -0.02 -0.19 14 16 -0.03 0.00 0.08 0.01 -0.02 -0.03 -0.01 0.02 -0.03 15 1 -0.09 -0.24 -0.26 -0.20 -0.10 0.02 0.17 0.39 0.34 16 1 0.01 0.11 -0.37 0.00 -0.03 -0.04 0.10 -0.19 0.50 17 1 0.07 -0.31 -0.25 -0.07 -0.17 -0.08 -0.04 -0.16 -0.14 18 8 0.08 -0.01 0.02 0.03 -0.10 0.19 -0.02 0.01 -0.06 19 8 -0.25 0.06 0.08 0.14 0.29 -0.03 -0.18 -0.11 -0.03 4 5 6 A A A Frequencies -- 225.4418 254.8342 294.4324 Red. masses -- 3.1020 3.3809 7.3306 Frc consts -- 0.0929 0.1294 0.3744 IR Inten -- 5.3570 3.3181 19.5827 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.16 0.04 0.00 0.00 -0.11 -0.06 0.00 2 6 0.04 0.02 0.16 0.03 0.01 0.00 -0.16 0.08 0.05 3 6 0.03 0.01 0.18 0.05 0.02 0.02 -0.08 0.19 -0.01 4 6 0.04 0.01 0.18 0.06 0.02 0.00 0.06 0.19 -0.02 5 6 0.03 0.01 0.16 0.06 0.01 -0.01 0.12 0.07 0.01 6 6 -0.02 -0.01 -0.16 0.06 -0.01 0.01 0.02 -0.07 -0.02 7 1 0.07 0.05 -0.22 0.05 -0.08 0.61 0.06 0.11 -0.17 8 1 -0.05 -0.03 -0.38 0.04 -0.02 0.00 -0.19 -0.16 -0.01 9 1 0.07 0.03 0.28 0.02 0.01 0.00 -0.27 0.09 0.12 10 6 0.00 -0.03 -0.04 0.02 0.12 0.16 -0.04 0.08 -0.09 11 6 -0.01 -0.03 -0.08 0.00 -0.06 0.01 -0.03 0.07 -0.02 12 1 0.04 0.03 0.28 0.07 0.01 -0.02 0.24 0.06 0.05 13 1 -0.06 -0.02 -0.38 0.07 -0.01 0.03 0.07 -0.19 -0.06 14 16 0.00 -0.01 -0.02 -0.04 -0.07 -0.08 -0.03 0.03 -0.07 15 1 0.05 -0.27 -0.20 -0.03 -0.06 0.02 -0.29 -0.16 -0.05 16 1 -0.11 0.15 -0.27 -0.04 -0.05 0.02 -0.09 0.23 -0.21 17 1 -0.11 -0.22 -0.09 -0.03 0.61 0.26 -0.04 -0.01 -0.10 18 8 -0.01 0.01 -0.05 0.03 -0.11 0.03 0.23 -0.18 0.32 19 8 -0.06 0.05 -0.02 -0.22 0.13 -0.06 0.03 -0.28 -0.09 7 8 9 A A A Frequencies -- 338.9560 392.9995 410.1156 Red. masses -- 5.8875 9.0076 2.4852 Frc consts -- 0.3985 0.8197 0.2463 IR Inten -- 20.3775 26.2759 12.1360 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.19 0.04 -0.02 0.02 0.00 0.06 2 6 0.15 -0.05 -0.01 -0.13 -0.05 0.00 -0.02 0.00 -0.16 3 6 0.03 -0.22 0.02 -0.09 -0.05 0.13 0.03 0.03 0.18 4 6 -0.01 -0.21 0.03 -0.12 -0.04 0.00 0.05 0.03 0.20 5 6 -0.11 -0.02 0.02 -0.20 0.03 -0.02 0.00 -0.01 -0.15 6 6 -0.02 0.14 -0.01 -0.20 0.05 0.11 0.03 0.00 0.03 7 1 -0.26 -0.04 0.18 0.07 -0.24 0.19 0.06 0.08 -0.18 8 1 0.16 0.24 -0.04 -0.17 0.08 -0.13 0.02 0.00 0.12 9 1 0.32 -0.06 -0.03 -0.10 -0.06 -0.08 -0.09 -0.04 -0.55 10 6 -0.10 0.00 0.05 0.02 -0.20 0.10 0.00 0.00 0.00 11 6 0.07 -0.13 -0.01 0.09 0.17 -0.05 -0.01 -0.03 0.00 12 1 -0.28 -0.01 0.05 -0.25 0.03 -0.11 -0.06 -0.05 -0.54 13 1 -0.08 0.26 -0.02 -0.18 0.07 0.24 0.03 -0.01 0.05 14 16 -0.07 0.19 -0.06 0.31 -0.01 -0.07 -0.01 0.00 -0.01 15 1 0.04 -0.26 -0.07 0.09 0.24 -0.01 0.05 -0.26 -0.12 16 1 0.20 -0.02 -0.18 0.16 0.14 -0.03 -0.12 0.14 -0.17 17 1 -0.18 0.19 0.08 -0.12 -0.14 0.10 -0.11 -0.19 -0.05 18 8 0.10 0.02 0.16 0.25 0.01 -0.01 -0.02 0.00 0.00 19 8 -0.02 -0.16 -0.08 -0.22 0.02 -0.04 -0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0424 454.7888 568.7241 Red. masses -- 6.2470 2.7014 6.2527 Frc consts -- 0.7030 0.3292 1.1916 IR Inten -- 21.7391 1.4334 1.5810 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 -0.08 -0.02 0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 0.03 -0.06 -0.01 -0.08 0.03 0.31 -0.07 3 6 -0.14 -0.02 0.12 -0.06 -0.02 -0.13 -0.18 0.00 0.05 4 6 0.11 -0.05 -0.06 0.04 0.00 0.12 -0.14 0.01 -0.03 5 6 0.07 0.07 -0.06 0.01 0.04 0.09 0.04 -0.29 0.06 6 6 0.10 0.14 0.07 -0.05 0.02 -0.19 0.25 -0.03 -0.08 7 1 -0.08 -0.04 -0.09 -0.07 -0.10 0.16 -0.06 -0.21 0.12 8 1 -0.17 0.06 -0.25 0.04 0.08 0.57 0.09 -0.17 0.13 9 1 0.02 0.09 0.02 -0.04 -0.02 -0.19 0.05 0.28 -0.11 10 6 -0.16 -0.11 0.05 -0.03 -0.03 0.00 -0.10 -0.21 0.10 11 6 0.21 -0.03 -0.02 0.06 0.01 0.00 -0.08 0.16 -0.02 12 1 -0.05 0.07 -0.12 0.00 0.06 0.23 0.06 -0.26 0.17 13 1 0.15 0.09 0.24 -0.10 -0.04 -0.56 0.14 0.14 -0.14 14 16 -0.16 -0.06 0.04 0.00 -0.02 0.01 0.01 -0.01 -0.03 15 1 0.28 0.24 0.08 0.14 -0.09 -0.07 -0.14 0.18 0.01 16 1 0.16 -0.22 0.25 -0.02 0.08 -0.07 -0.02 0.15 -0.03 17 1 -0.19 -0.27 0.01 0.06 0.13 0.04 -0.16 -0.22 0.09 18 8 0.22 -0.13 -0.17 0.07 -0.01 -0.05 -0.01 0.06 0.06 19 8 0.09 0.07 0.04 0.01 0.01 0.02 -0.03 0.00 -0.03 13 14 15 A A A Frequencies -- 613.8651 639.2351 663.2402 Red. masses -- 6.2089 3.4159 5.8407 Frc consts -- 1.3785 0.8224 1.5138 IR Inten -- 36.0399 26.0673 68.3638 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 0.01 -0.02 0.01 0.08 0.02 0.00 -0.06 2 6 0.15 -0.04 -0.05 -0.03 -0.01 -0.08 -0.02 0.10 0.06 3 6 0.14 0.03 0.09 0.03 0.03 0.19 -0.08 0.00 -0.19 4 6 -0.17 0.06 0.02 0.00 -0.02 -0.22 -0.01 0.04 0.19 5 6 -0.18 -0.07 0.07 0.06 0.05 0.07 -0.02 -0.07 -0.05 6 6 -0.19 -0.10 0.02 0.01 0.00 -0.08 0.05 -0.02 0.05 7 1 0.12 0.12 -0.07 0.06 0.15 -0.23 -0.17 -0.10 0.20 8 1 0.28 0.02 -0.01 0.00 0.01 0.22 -0.05 -0.09 -0.12 9 1 0.02 -0.05 -0.24 -0.09 -0.04 -0.36 0.01 0.12 0.34 10 6 0.08 0.08 -0.01 0.03 0.00 0.10 -0.01 -0.03 -0.02 11 6 -0.03 0.24 -0.07 -0.06 -0.12 -0.04 -0.08 -0.08 0.03 12 1 -0.07 -0.08 0.04 0.10 0.07 0.39 -0.05 -0.09 -0.32 13 1 -0.30 0.09 -0.10 0.02 -0.06 -0.20 0.04 0.04 0.13 14 16 -0.13 0.02 0.02 0.05 0.10 0.01 0.09 0.18 0.05 15 1 -0.03 0.48 0.05 -0.19 0.14 0.10 -0.03 -0.23 -0.06 16 1 -0.13 0.07 0.18 0.00 -0.32 0.19 -0.46 -0.01 0.02 17 1 0.05 0.06 -0.02 -0.11 -0.34 0.00 0.12 0.21 0.04 18 8 0.21 -0.17 -0.10 -0.07 -0.14 -0.04 -0.03 -0.32 -0.17 19 8 0.05 0.02 0.02 -0.02 0.01 0.00 0.00 0.01 0.05 16 17 18 A A A Frequencies -- 746.8342 792.7629 828.1211 Red. masses -- 4.9304 1.2672 4.6039 Frc consts -- 1.6202 0.4692 1.8602 IR Inten -- 22.7406 47.8147 13.0571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 0.02 -0.01 0.02 0.06 0.19 -0.15 0.01 2 6 -0.03 0.05 0.01 0.00 -0.02 0.05 0.02 0.28 -0.01 3 6 -0.03 -0.01 0.08 0.01 -0.01 -0.01 -0.10 0.10 -0.04 4 6 -0.06 -0.08 -0.02 0.00 0.01 -0.02 0.03 -0.02 -0.03 5 6 -0.06 -0.16 0.05 0.03 0.02 0.04 -0.06 0.12 0.02 6 6 0.06 0.03 -0.01 0.03 0.01 0.05 -0.23 -0.11 0.08 7 1 -0.22 0.32 -0.15 0.01 -0.15 0.17 0.02 0.04 -0.07 8 1 -0.07 -0.02 -0.15 -0.11 -0.04 -0.52 0.11 -0.16 -0.28 9 1 -0.03 0.03 -0.27 -0.05 -0.06 -0.39 -0.22 0.27 -0.09 10 6 -0.21 0.38 -0.19 0.02 -0.06 -0.04 -0.03 0.00 0.05 11 6 0.01 -0.06 -0.02 -0.02 0.02 -0.03 0.12 -0.24 0.03 12 1 -0.17 -0.15 -0.03 -0.03 -0.02 -0.36 -0.01 0.08 -0.17 13 1 -0.03 0.13 -0.18 -0.05 -0.07 -0.53 -0.31 -0.02 -0.25 14 16 0.12 -0.08 0.04 -0.01 0.01 0.00 0.02 -0.01 -0.01 15 1 0.02 0.06 0.03 -0.07 0.13 0.04 0.18 -0.24 -0.01 16 1 0.11 -0.15 0.08 0.03 -0.06 0.06 0.26 -0.22 -0.01 17 1 -0.31 0.39 -0.14 0.04 0.16 0.01 0.03 -0.14 0.02 18 8 0.03 -0.03 -0.02 -0.01 0.00 0.01 0.02 0.06 0.00 19 8 0.02 -0.01 0.06 0.00 0.00 0.01 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 854.8288 873.4921 897.5118 Red. masses -- 1.9668 2.7189 1.4066 Frc consts -- 0.8468 1.2223 0.6676 IR Inten -- 41.3484 16.5939 10.1486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.02 -0.10 0.03 0.01 -0.02 -0.01 -0.06 2 6 -0.03 -0.01 -0.02 -0.06 0.09 0.04 -0.02 0.01 -0.09 3 6 0.00 0.02 -0.09 0.02 0.09 0.05 0.01 0.01 0.05 4 6 -0.04 -0.03 0.02 -0.06 -0.05 0.01 0.00 0.00 0.00 5 6 -0.02 -0.10 0.05 -0.06 -0.15 -0.02 0.02 0.01 0.09 6 6 0.05 0.04 0.04 0.01 0.02 -0.04 0.00 0.00 0.03 7 1 0.02 0.33 -0.40 0.43 -0.16 0.22 0.12 -0.10 0.11 8 1 -0.10 -0.01 -0.11 -0.16 -0.07 0.05 0.05 0.02 0.43 9 1 0.00 0.02 0.20 -0.19 0.07 -0.25 0.06 0.06 0.51 10 6 0.10 0.10 0.15 0.22 -0.03 -0.11 0.02 -0.02 -0.05 11 6 0.02 -0.02 -0.01 0.06 -0.11 0.00 -0.01 -0.03 -0.06 12 1 -0.15 -0.12 -0.26 -0.11 -0.10 0.32 -0.09 -0.05 -0.53 13 1 -0.03 0.03 -0.31 0.03 0.08 0.26 -0.03 -0.02 -0.18 14 16 -0.02 -0.01 -0.01 -0.04 0.03 0.00 0.00 0.01 0.00 15 1 0.04 0.00 0.00 0.12 -0.08 -0.01 -0.04 0.19 0.05 16 1 0.05 -0.04 0.01 0.16 -0.12 0.01 0.11 -0.19 0.12 17 1 0.38 -0.47 0.03 0.22 0.38 -0.02 -0.12 0.18 -0.02 18 8 0.03 0.00 0.00 0.02 0.03 0.00 0.00 0.01 0.02 19 8 -0.02 0.01 -0.05 0.01 0.00 0.01 0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8611 971.1678 984.4324 Red. masses -- 1.6088 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9798 IR Inten -- 2.2914 8.7333 0.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.04 -0.02 0.00 -0.10 -0.02 -0.01 -0.13 2 6 -0.02 -0.01 -0.10 0.01 0.01 0.09 0.01 0.01 0.07 3 6 0.01 0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 -0.02 -0.01 -0.08 -0.02 -0.01 -0.12 0.01 0.00 0.06 5 6 -0.02 -0.02 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.11 6 6 0.02 0.01 0.09 0.00 0.00 0.00 0.02 0.01 0.15 7 1 0.15 -0.04 0.05 -0.01 0.01 0.00 -0.06 0.00 0.00 8 1 -0.04 -0.01 -0.19 0.08 0.05 0.47 0.09 0.04 0.52 9 1 0.08 0.04 0.47 -0.06 -0.04 -0.41 -0.04 -0.02 -0.25 10 6 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.04 0.03 0.11 0.05 0.04 0.13 -0.02 -0.01 -0.05 12 1 0.03 0.01 0.29 -0.08 -0.05 -0.43 0.08 0.05 0.43 13 1 -0.09 -0.03 -0.50 -0.02 0.02 -0.01 -0.09 -0.06 -0.58 14 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.05 -0.35 -0.08 0.01 -0.38 -0.08 0.01 0.14 0.03 16 1 -0.12 0.29 -0.22 -0.10 0.33 -0.25 0.03 -0.12 0.09 17 1 -0.17 0.10 -0.02 0.04 -0.01 0.00 0.06 -0.02 0.01 18 8 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 0.00 0.01 0.01 19 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1058.0132 1070.2273 1092.8724 Red. masses -- 2.3422 5.3118 1.7051 Frc consts -- 1.5448 3.5846 1.1999 IR Inten -- 94.5017 125.0201 40.1515 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 -0.05 -0.18 0.02 0.01 0.05 -0.01 2 6 -0.08 0.04 -0.02 0.17 -0.05 -0.03 -0.04 0.00 0.03 3 6 0.06 -0.07 0.09 -0.11 0.17 0.03 0.02 -0.04 -0.07 4 6 0.05 0.05 -0.03 -0.12 -0.16 0.02 0.04 0.05 0.00 5 6 -0.07 0.01 0.01 0.17 0.00 -0.03 -0.05 -0.02 0.01 6 6 0.01 -0.08 0.01 -0.04 0.19 -0.01 0.00 -0.05 0.00 7 1 -0.58 -0.05 0.08 0.16 -0.09 0.13 0.59 -0.01 -0.02 8 1 -0.12 -0.14 0.03 0.27 0.29 -0.06 -0.05 -0.03 0.00 9 1 0.13 0.04 0.10 -0.38 0.00 0.10 0.16 -0.03 -0.10 10 6 0.00 -0.01 -0.06 -0.06 0.00 -0.04 0.01 0.01 0.03 11 6 0.02 0.00 0.00 0.06 0.08 -0.02 0.01 -0.01 -0.01 12 1 0.15 -0.01 0.01 -0.40 0.05 0.06 0.13 -0.04 -0.03 13 1 -0.07 0.09 0.00 0.17 -0.24 0.00 -0.07 0.11 0.01 14 16 0.00 -0.01 0.09 0.01 0.00 0.14 0.00 0.00 0.08 15 1 -0.03 -0.01 0.01 0.06 -0.06 -0.06 0.02 0.01 0.00 16 1 -0.06 0.01 0.01 0.08 0.04 -0.03 -0.07 -0.04 0.05 17 1 0.66 0.12 0.05 0.15 0.10 0.02 -0.71 -0.06 -0.04 18 8 -0.01 0.00 0.00 -0.05 -0.05 0.02 0.00 0.00 0.00 19 8 -0.01 0.01 -0.19 -0.01 0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.4761 1151.4968 1155.4199 Red. masses -- 5.7858 1.2206 1.3536 Frc consts -- 4.2340 0.9535 1.0647 IR Inten -- 37.1668 4.8892 4.0883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 0.06 0.01 2 6 -0.02 0.11 -0.01 0.00 0.04 0.00 0.05 0.05 -0.01 3 6 -0.05 -0.09 0.00 -0.01 -0.04 0.01 -0.02 0.00 0.01 4 6 0.10 -0.10 0.04 0.01 -0.06 -0.03 -0.03 -0.01 -0.01 5 6 -0.01 0.00 -0.01 -0.01 0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 0.02 0.01 0.00 0.00 -0.08 -0.05 0.02 7 1 0.03 0.10 -0.12 -0.01 0.05 -0.07 0.02 0.00 0.01 8 1 -0.08 -0.05 0.02 -0.18 -0.30 0.06 0.17 0.40 -0.06 9 1 0.23 0.07 -0.05 0.03 0.03 -0.02 0.48 0.02 -0.08 10 6 0.09 0.05 0.00 0.04 0.01 0.00 0.00 0.01 -0.01 11 6 0.33 0.26 -0.15 0.00 0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 0.03 -0.28 0.07 0.01 0.39 -0.09 -0.06 13 1 -0.07 -0.07 0.02 0.08 -0.14 0.00 0.16 -0.53 0.02 14 16 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.26 0.10 0.00 0.59 0.07 -0.14 0.19 0.01 -0.04 16 1 0.61 0.11 -0.18 -0.58 0.00 0.17 -0.16 -0.01 0.04 17 1 -0.05 0.05 -0.01 -0.04 0.06 0.00 0.09 0.00 0.00 18 8 -0.28 -0.18 0.09 -0.01 0.00 0.05 0.01 0.01 0.01 19 8 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.4934 1204.4134 1234.9996 Red. masses -- 1.3676 1.1580 1.1515 Frc consts -- 1.0889 0.9897 1.0348 IR Inten -- 22.1691 39.3511 44.0709 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 2 6 -0.02 -0.06 0.01 -0.01 -0.02 0.00 -0.02 0.02 0.00 3 6 0.00 0.06 0.00 -0.03 0.00 0.02 0.06 -0.01 -0.01 4 6 0.02 0.06 -0.03 0.02 -0.01 0.00 0.01 0.03 0.00 5 6 0.01 -0.07 0.01 0.00 0.01 0.00 -0.05 -0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 7 1 -0.10 -0.04 0.06 0.45 -0.22 0.46 -0.27 -0.16 0.39 8 1 0.26 0.38 -0.08 -0.06 -0.12 0.02 0.14 0.21 -0.04 9 1 -0.27 -0.03 0.05 0.27 -0.04 -0.02 -0.35 0.05 0.05 10 6 -0.03 -0.02 0.00 -0.07 0.07 -0.04 0.04 0.04 -0.02 11 6 0.07 -0.01 -0.04 -0.01 0.01 0.00 0.02 0.01 -0.01 12 1 0.26 -0.09 -0.05 -0.05 0.01 0.01 -0.28 0.01 0.04 13 1 -0.24 0.48 -0.01 -0.07 0.15 0.00 0.19 -0.39 0.00 14 16 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.00 15 1 0.42 0.00 -0.11 0.02 -0.01 -0.01 -0.04 -0.08 -0.03 16 1 -0.29 -0.07 0.13 -0.03 -0.01 0.02 0.01 -0.05 0.07 17 1 0.02 -0.05 0.00 0.40 -0.48 -0.08 -0.24 -0.42 -0.12 18 8 -0.04 -0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.7065 1245.3521 1275.8407 Red. masses -- 1.1654 1.2202 1.4362 Frc consts -- 1.0604 1.1150 1.3774 IR Inten -- 19.2051 4.0696 45.6665 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 -0.03 -0.01 0.01 0.05 0.04 -0.01 2 6 -0.05 0.01 0.01 0.05 0.00 -0.01 -0.01 -0.03 0.00 3 6 -0.03 -0.04 0.01 0.03 0.03 -0.01 0.06 -0.01 -0.01 4 6 0.06 -0.02 0.00 -0.06 0.01 0.01 -0.07 0.04 0.00 5 6 -0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 0.01 6 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.05 0.01 -0.01 7 1 0.25 0.04 -0.11 -0.27 -0.08 0.21 0.35 0.03 -0.12 8 1 0.24 0.32 -0.07 -0.22 -0.28 0.06 -0.02 -0.06 0.01 9 1 -0.14 0.01 0.02 0.02 0.00 0.00 -0.32 0.00 0.05 10 6 -0.01 0.00 0.00 0.02 0.01 -0.01 -0.10 -0.02 0.02 11 6 0.01 -0.05 0.00 0.03 -0.07 0.01 0.00 -0.01 0.00 12 1 -0.27 0.02 0.04 0.29 -0.03 -0.05 0.20 0.01 -0.04 13 1 0.04 -0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 -0.14 0.48 0.25 0.18 0.47 0.18 0.48 0.03 -0.10 16 1 -0.27 0.31 -0.33 0.00 0.30 -0.42 0.41 0.01 -0.14 17 1 0.17 0.11 0.03 -0.20 -0.21 -0.06 0.24 0.11 0.05 18 8 0.00 0.01 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1355 1304.2973 1347.8179 Red. masses -- 2.0776 1.3126 4.2193 Frc consts -- 2.0123 1.3156 4.5160 IR Inten -- 32.9292 16.4494 1.8124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 0.01 0.14 0.11 -0.03 3 6 0.06 0.13 -0.02 -0.04 0.01 0.00 0.24 0.05 -0.05 4 6 -0.05 0.16 -0.01 0.04 0.01 -0.01 0.21 -0.05 -0.03 5 6 -0.03 -0.05 0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 0.03 7 1 -0.09 0.01 -0.09 -0.18 0.00 0.04 0.13 -0.03 -0.03 8 1 -0.06 -0.10 0.02 0.17 0.21 -0.05 -0.32 -0.16 0.07 9 1 0.60 -0.10 -0.09 0.34 -0.03 -0.05 -0.42 0.15 0.05 10 6 -0.09 -0.07 0.02 0.06 0.01 -0.01 -0.17 -0.07 0.03 11 6 0.14 -0.07 -0.03 -0.11 0.02 0.03 -0.13 0.06 0.02 12 1 -0.65 0.02 0.11 -0.33 0.04 0.05 -0.45 -0.10 0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.12 0.03 14 16 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 15 1 -0.05 0.01 0.03 0.50 0.07 -0.09 0.14 0.09 -0.01 16 1 -0.09 -0.04 0.02 0.52 0.05 -0.20 0.13 0.07 -0.09 17 1 0.00 0.10 0.04 -0.12 -0.02 -0.02 0.07 0.00 0.04 18 8 -0.03 0.00 0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 19 8 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8306 1535.2458 1645.1809 Red. masses -- 4.6897 4.9089 10.3995 Frc consts -- 6.0345 6.8169 16.5840 IR Inten -- 18.5625 35.4232 0.9166 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 -0.04 0.00 0.23 -0.02 -0.08 0.19 0.00 2 6 0.01 -0.18 0.02 0.20 -0.08 -0.03 0.26 -0.13 -0.03 3 6 -0.24 0.11 0.03 -0.23 -0.16 0.05 -0.17 0.44 -0.01 4 6 0.26 0.05 -0.05 -0.17 0.19 0.01 0.11 -0.32 0.01 5 6 -0.06 -0.17 0.03 0.20 0.04 -0.04 -0.34 0.19 0.04 6 6 -0.17 0.17 0.01 -0.04 -0.22 0.03 0.26 -0.40 -0.01 7 1 -0.12 0.00 0.00 0.09 0.02 -0.03 -0.20 -0.01 0.04 8 1 -0.22 -0.47 0.08 -0.21 -0.14 0.05 -0.07 0.06 0.01 9 1 -0.05 -0.14 0.02 -0.49 -0.01 0.08 -0.02 -0.04 0.01 10 6 0.08 0.00 -0.01 0.07 0.05 -0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 0.07 0.18 0.07 -0.03 13 1 0.17 -0.52 0.02 -0.18 0.15 0.02 -0.02 0.14 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.06 0.04 0.01 0.08 -0.06 -0.04 -0.08 0.05 0.06 16 1 0.07 0.02 -0.05 0.11 -0.05 0.02 -0.12 0.04 -0.03 17 1 -0.03 0.04 0.00 0.07 0.03 0.01 -0.07 0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.7400 2647.8978 2663.6593 Red. masses -- 10.6650 1.0840 1.0861 Frc consts -- 17.0604 4.4779 4.5403 IR Inten -- 16.7926 51.2170 102.2740 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 0.05 0.00 0.00 0.00 0.04 0.62 0.27 8 1 -0.04 -0.15 0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 -0.08 0.00 0.00 0.00 12 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.10 0.01 0.02 0.17 -0.34 0.73 0.00 0.00 0.01 16 1 -0.15 0.03 0.01 0.09 0.45 0.33 0.00 0.00 0.00 17 1 -0.06 -0.02 -0.03 0.00 0.00 -0.01 -0.06 -0.16 0.71 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6354 2732.1493 2747.7550 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5290 4.6095 4.7578 IR Inten -- 65.6272 102.7342 26.1150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 -0.01 7 1 0.00 0.03 0.02 0.03 0.64 0.33 0.00 0.04 0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 -0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 0.01 0.02 0.35 -0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 0.01 0.00 0.01 0.00 0.05 0.61 -0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 0.09 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.20 -0.52 0.01 -0.01 0.02 0.00 0.01 -0.02 16 1 0.15 0.62 0.51 -0.01 -0.03 -0.02 0.00 0.02 0.02 17 1 0.00 0.00 -0.03 0.05 0.11 -0.67 0.00 0.00 -0.03 18 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4827 2757.7505 2767.2852 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8017 4.8692 IR Inten -- 46.2543 206.0276 130.6129 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 0.01 -0.04 -0.02 0.01 7 1 0.00 -0.04 -0.02 0.00 0.05 0.02 0.00 -0.05 -0.02 8 1 -0.51 0.36 0.05 -0.23 0.16 0.02 0.45 -0.32 -0.05 9 1 -0.03 -0.44 0.04 0.05 0.68 -0.07 -0.03 -0.44 0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 -0.07 0.02 0.30 -0.03 0.03 0.33 -0.04 13 1 -0.10 -0.05 0.02 0.53 0.25 -0.11 0.54 0.26 -0.11 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.02 16 1 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.02 0.02 17 1 0.00 -0.01 0.03 0.00 0.01 -0.04 0.00 -0.01 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.770032449.219242931.92139 X 0.99998 -0.00115 -0.00653 Y 0.00098 0.99966 -0.02608 Z 0.00656 0.02607 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10314 0.03536 0.02954 Rotational constants (GHZ): 2.14909 0.73686 0.61555 Zero-point vibrational energy 355784.2 (Joules/Mol) 85.03446 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.26 139.92 203.41 324.36 366.65 (Kelvin) 423.62 487.68 565.44 590.06 628.81 654.34 818.27 883.21 919.72 954.25 1074.53 1140.61 1191.48 1229.91 1256.76 1291.32 1358.00 1397.29 1416.38 1522.24 1539.82 1572.40 1603.48 1656.74 1662.39 1672.57 1732.88 1776.89 1787.98 1791.78 1835.65 1844.70 1876.59 1939.21 2126.27 2208.87 2367.05 2370.73 3809.73 3832.41 3901.43 3930.95 3953.40 3960.20 3967.78 3981.50 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099710 Sum of electronic and zero-point Energies= 0.057503 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021701 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.333 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.889 Vibration 1 0.593 1.984 5.968 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.785 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.448 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.003 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137059D-45 -45.863093 -105.603675 Total V=0 0.293444D+17 16.467525 37.917877 Vib (Bot) 0.182128D-59 -59.739624 -137.555568 Vib (Bot) 1 0.740001D+01 0.869232 2.001482 Vib (Bot) 2 0.211143D+01 0.324578 0.747368 Vib (Bot) 3 0.143771D+01 0.157672 0.363052 Vib (Bot) 4 0.875382D+00 -0.057802 -0.133095 Vib (Bot) 5 0.764109D+00 -0.116845 -0.269044 Vib (Bot) 6 0.647919D+00 -0.188479 -0.433989 Vib (Bot) 7 0.548176D+00 -0.261080 -0.601159 Vib (Bot) 8 0.455840D+00 -0.341188 -0.785614 Vib (Bot) 9 0.431359D+00 -0.365162 -0.840816 Vib (Bot) 10 0.396477D+00 -0.401782 -0.925137 Vib (Bot) 11 0.375601D+00 -0.425273 -0.979228 Vib (Bot) 12 0.270956D+00 -0.567101 -1.305798 Vib (Bot) 13 0.239770D+00 -0.620204 -1.428073 Vib (V=0) 0.389937D+03 2.590994 5.965984 Vib (V=0) 1 0.791689D+01 0.898554 2.068998 Vib (V=0) 2 0.266983D+01 0.426483 0.982014 Vib (V=0) 3 0.202217D+01 0.305819 0.704173 Vib (V=0) 4 0.150811D+01 0.178434 0.410860 Vib (V=0) 5 0.141316D+01 0.150192 0.345829 Vib (V=0) 6 0.131841D+01 0.120051 0.276429 Vib (V=0) 7 0.124195D+01 0.094106 0.216686 Vib (V=0) 8 0.117660D+01 0.070630 0.162630 Vib (V=0) 9 0.116036D+01 0.064591 0.148727 Vib (V=0) 10 0.113812D+01 0.056187 0.129376 Vib (V=0) 11 0.112536D+01 0.051292 0.118104 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105452D+01 0.023054 0.053083 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879056D+06 5.944017 13.686604 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043760 0.000023555 0.000008908 2 6 0.000047292 0.000018029 -0.000009610 3 6 0.000007840 -0.000055397 0.000004194 4 6 -0.000008919 0.000007488 0.000019752 5 6 0.000028999 0.000028848 -0.000009508 6 6 -0.000003666 -0.000047434 0.000000153 7 1 0.000010362 -0.000016194 -0.000006217 8 1 0.000006519 -0.000002597 -0.000002090 9 1 -0.000007255 -0.000001186 -0.000002270 10 6 -0.000018863 0.000051225 0.000025065 11 6 0.000013844 0.000048759 -0.000003239 12 1 -0.000007499 -0.000004403 0.000002029 13 1 0.000000981 0.000007174 0.000001218 14 16 -0.000022982 -0.000050010 -0.000018005 15 1 -0.000001151 -0.000015137 -0.000008348 16 1 -0.000006479 -0.000003187 -0.000006451 17 1 0.000020990 -0.000006629 0.000001883 18 8 -0.000019222 0.000023729 -0.000009199 19 8 0.000002968 -0.000006633 0.000011734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055397 RMS 0.000021022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000144540 RMS 0.000029343 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00050 0.00455 0.01149 0.01225 0.01371 Eigenvalues --- 0.01896 0.02211 0.02455 0.02700 0.02790 Eigenvalues --- 0.03001 0.04369 0.05043 0.05330 0.08812 Eigenvalues --- 0.09012 0.09128 0.10321 0.10920 0.11156 Eigenvalues --- 0.11239 0.12274 0.14646 0.15215 0.15747 Eigenvalues --- 0.15865 0.16806 0.16936 0.20061 0.21139 Eigenvalues --- 0.24365 0.25166 0.25397 0.25625 0.25918 Eigenvalues --- 0.26462 0.26512 0.27723 0.28138 0.35465 Eigenvalues --- 0.38156 0.39302 0.46274 0.49287 0.52614 Eigenvalues --- 0.53102 0.54016 0.68021 0.73124 1.08412 Eigenvalues --- 7.89689 Angle between quadratic step and forces= 81.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00034636 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63275 0.00003 0.00000 0.00015 0.00015 2.63290 R2 2.64580 -0.00001 0.00000 -0.00015 -0.00015 2.64565 R3 2.05754 0.00000 0.00000 -0.00001 -0.00001 2.05753 R4 2.66263 -0.00003 0.00000 -0.00015 -0.00015 2.66248 R5 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R6 2.65444 0.00001 0.00000 0.00015 0.00015 2.65458 R7 2.81658 0.00001 0.00000 -0.00006 -0.00006 2.81652 R8 2.65780 -0.00002 0.00000 -0.00011 -0.00011 2.65769 R9 2.84441 -0.00001 0.00000 0.00009 0.00009 2.84451 R10 2.63318 0.00003 0.00000 0.00014 0.00014 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09401 0.00001 0.00000 0.00009 0.00009 2.09409 R14 2.09676 0.00000 0.00000 0.00003 0.00003 2.09679 R15 2.10130 -0.00001 0.00000 -0.00007 -0.00007 2.10124 R16 2.09961 0.00001 0.00000 0.00002 0.00002 2.09963 R17 2.69695 -0.00003 0.00000 -0.00005 -0.00005 2.69690 R18 3.18837 0.00002 0.00000 0.00011 0.00011 3.18848 R19 2.76652 0.00001 0.00000 0.00002 0.00002 2.76654 A1 2.09271 0.00001 0.00000 -0.00001 -0.00001 2.09271 A2 2.09581 -0.00001 0.00000 -0.00012 -0.00012 2.09569 A3 2.09466 0.00000 0.00000 0.00013 0.00013 2.09479 A4 2.10867 -0.00001 0.00000 0.00000 0.00000 2.10868 A5 2.08687 0.00000 0.00000 -0.00011 -0.00011 2.08676 A6 2.08763 0.00001 0.00000 0.00011 0.00011 2.08774 A7 2.08043 0.00000 0.00000 0.00002 0.00002 2.08045 A8 2.05700 0.00004 0.00000 0.00007 0.00007 2.05707 A9 2.14558 -0.00004 0.00000 -0.00009 -0.00009 2.14548 A10 2.08630 0.00002 0.00000 -0.00004 -0.00004 2.08626 A11 2.15994 -0.00008 0.00000 0.00012 0.00012 2.16006 A12 2.03658 0.00006 0.00000 -0.00007 -0.00007 2.03651 A13 2.10881 -0.00002 0.00000 0.00002 0.00002 2.10883 A14 2.08840 0.00002 0.00000 0.00012 0.00012 2.08852 A15 2.08598 0.00000 0.00000 -0.00014 -0.00014 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09630 0.00001 0.00000 0.00012 0.00012 2.09642 A18 2.09743 -0.00001 0.00000 -0.00012 -0.00012 2.09731 A19 1.93641 0.00001 0.00000 0.00003 0.00003 1.93645 A20 1.91326 0.00003 0.00000 0.00022 0.00022 1.91348 A21 1.85385 -0.00002 0.00000 -0.00033 -0.00033 1.85352 A22 1.92883 0.00000 0.00000 -0.00008 -0.00008 1.92875 A23 1.95196 0.00005 0.00000 -0.00013 -0.00013 1.95183 A24 2.00155 -0.00014 0.00000 0.00002 0.00002 2.00157 A25 1.90883 0.00000 0.00000 0.00014 0.00014 1.90897 A26 1.88234 0.00007 0.00000 0.00000 0.00000 1.88234 A27 1.78350 0.00003 0.00000 0.00006 0.00006 1.78357 A28 1.91629 0.00002 0.00000 0.00010 0.00010 1.91639 A29 2.05598 -0.00008 0.00000 0.00005 0.00005 2.05603 D1 0.00021 0.00000 0.00000 0.00003 0.00003 0.00024 D2 3.13871 0.00000 0.00000 0.00007 0.00007 3.13877 D3 -3.13923 0.00000 0.00000 0.00000 0.00000 -3.13924 D4 -0.00074 0.00000 0.00000 0.00004 0.00004 -0.00070 D5 -0.00194 0.00000 0.00000 0.00008 0.00008 -0.00185 D6 -3.14087 0.00000 0.00000 0.00009 0.00009 -3.14078 D7 3.13751 0.00000 0.00000 0.00011 0.00011 3.13762 D8 -0.00143 0.00000 0.00000 0.00012 0.00012 -0.00131 D9 0.00001 0.00000 0.00000 -0.00014 -0.00014 -0.00014 D10 -3.12172 -0.00002 0.00000 -0.00023 -0.00023 -3.12195 D11 -3.13849 0.00000 0.00000 -0.00019 -0.00019 -3.13867 D12 0.02297 -0.00001 0.00000 -0.00027 -0.00027 0.02270 D13 0.00149 0.00001 0.00000 0.00015 0.00015 0.00164 D14 3.11297 0.00001 0.00000 0.00044 0.00044 3.11340 D15 3.12215 0.00002 0.00000 0.00025 0.00025 3.12240 D16 -0.04955 0.00002 0.00000 0.00053 0.00053 -0.04902 D17 -0.61512 0.00001 0.00000 0.00014 0.00014 -0.61498 D18 1.42689 0.00001 0.00000 -0.00011 -0.00011 1.42678 D19 2.54713 0.00000 0.00000 0.00005 0.00005 2.54718 D20 -1.69404 0.00000 0.00000 -0.00020 -0.00020 -1.69424 D21 -0.00325 -0.00001 0.00000 -0.00005 -0.00005 -0.00330 D22 3.13612 0.00000 0.00000 -0.00006 -0.00006 3.13606 D23 -3.11682 -0.00001 0.00000 -0.00032 -0.00032 -3.11714 D24 0.02255 0.00000 0.00000 -0.00032 -0.00032 0.02222 D25 -1.89628 0.00004 0.00000 -0.00072 -0.00072 -1.89700 D26 2.25584 0.00000 0.00000 -0.00076 -0.00076 2.25509 D27 0.23562 0.00002 0.00000 -0.00076 -0.00076 0.23485 D28 1.21599 0.00004 0.00000 -0.00045 -0.00045 1.21554 D29 -0.91507 0.00000 0.00000 -0.00048 -0.00048 -0.91555 D30 -2.93530 0.00002 0.00000 -0.00049 -0.00049 -2.93579 D31 0.00347 0.00000 0.00000 -0.00007 -0.00007 0.00340 D32 -3.14078 0.00000 0.00000 -0.00008 -0.00008 -3.14086 D33 -3.13590 0.00000 0.00000 -0.00006 -0.00006 -3.13596 D34 0.00304 0.00000 0.00000 -0.00007 -0.00007 0.00297 D35 -0.84825 0.00007 0.00000 0.00067 0.00067 -0.84758 D36 1.30868 0.00003 0.00000 0.00058 0.00058 1.30926 D37 -2.96365 0.00006 0.00000 0.00076 0.00076 -2.96289 D38 -0.88414 0.00001 0.00000 -0.00022 -0.00022 -0.88435 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001332 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-4.685680D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3932 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4001 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.409 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4047 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5052 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3934 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,17) 1.1096 -DE/DX = 0.0 ! ! R15 R(11,15) 1.112 -DE/DX = 0.0 ! ! R16 R(11,16) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,18) 1.4272 -DE/DX = 0.0 ! ! R18 R(14,18) 1.6872 -DE/DX = 0.0 ! ! R19 R(14,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9035 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.081 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0153 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.818 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5691 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6126 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.1996 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8575 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9325 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.536 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7555 -DE/DX = -0.0001 ! ! A12 A(5,4,11) 116.6875 -DE/DX = 0.0001 ! ! A13 A(4,5,6) 120.8257 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6564 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5178 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7168 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1089 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1741 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9483 -DE/DX = 0.0 ! ! A20 A(3,10,17) 109.6216 -DE/DX = 0.0 ! ! A21 A(7,10,17) 106.2176 -DE/DX = 0.0 ! ! A22 A(4,11,15) 110.5136 -DE/DX = 0.0 ! ! A23 A(4,11,16) 111.839 -DE/DX = 0.0001 ! ! A24 A(4,11,18) 114.6804 -DE/DX = -0.0001 ! ! A25 A(15,11,16) 109.3681 -DE/DX = 0.0 ! ! A26 A(15,11,18) 107.8499 -DE/DX = 0.0001 ! ! A27 A(16,11,18) 102.1871 -DE/DX = 0.0 ! ! A28 A(18,14,19) 109.7952 -DE/DX = 0.0 ! ! A29 A(11,18,14) 117.799 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0121 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8346 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.8648 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0423 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.1109 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.9587 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7661 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0817 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0003 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -178.8614 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.8221 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 1.3162 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0852 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 178.3598 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 178.8861 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -2.8392 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -35.2439 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 81.7548 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) 145.94 -DE/DX = 0.0 ! ! D20 D(4,3,10,17) -97.0613 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.1862 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.6863 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -178.5807 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 1.2918 -DE/DX = 0.0 ! ! D25 D(3,4,11,15) -108.6487 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 129.2504 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 13.4999 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 69.6712 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -52.4297 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -168.1802 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.1989 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.9534 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.6738 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.1739 -DE/DX = 0.0 ! ! D35 D(4,11,18,14) -48.6011 -DE/DX = 0.0001 ! ! D36 D(15,11,18,14) 74.982 -DE/DX = 0.0 ! ! D37 D(16,11,18,14) -169.8048 -DE/DX = 0.0001 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 4.6 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 23:48:16 2017.