Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16264. 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: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_TS_na pth_Diels_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=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; 1/5=1,14=-1,18=20,26=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 2.76154 -1.10103 -0.4308 C 1.58909 -1.54541 0.09387 C 2.11967 1.21401 -0.09429 C 3.03643 0.31029 -0.53012 H 3.52065 -1.79593 -0.7909 H 1.37207 -2.60999 0.16948 H 2.30341 2.28617 -0.17254 H 3.98467 0.62129 -0.96241 C 0.58729 -0.62166 0.59958 C 0.86859 0.79287 0.50741 C -0.65532 -1.08473 1.01001 C -0.10704 1.72636 0.82609 H -1.23644 -0.56958 1.76945 H -0.88941 -2.14196 0.98942 H -0.8977 1.53994 1.54514 H -0.01358 2.76692 0.535 S -1.98786 -0.18779 -0.60268 O -1.42281 1.17515 -0.57566 O -3.26962 -0.57971 -0.09061 Add virtual bond connecting atoms O18 and C12 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3592 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4413 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0903 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0891 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4535 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3591 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4507 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0875 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4452 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3882 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3874 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0862 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0849 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0845 calculate D2E/DX2 analytically ! ! R17 R(12,18) 2.0 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4757 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4348 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.7489 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.311 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.94 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.2163 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4034 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 117.3697 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.1341 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 121.4456 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 117.4157 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.0248 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 118.2757 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.6989 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 117.7563 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 120.5197 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 121.3061 calculate D2E/DX2 analytically ! ! A16 A(3,10,9) 118.5846 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 120.4233 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 120.4677 calculate D2E/DX2 analytically ! ! A19 A(9,11,13) 121.8313 calculate D2E/DX2 analytically ! ! A20 A(9,11,14) 120.897 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 111.1385 calculate D2E/DX2 analytically ! ! A22 A(10,12,15) 123.3076 calculate D2E/DX2 analytically ! ! A23 A(10,12,16) 121.5549 calculate D2E/DX2 analytically ! ! A24 A(10,12,18) 96.6734 calculate D2E/DX2 analytically ! ! A25 A(15,12,16) 113.9267 calculate D2E/DX2 analytically ! ! A26 A(15,12,18) 86.4284 calculate D2E/DX2 analytically ! ! A27 A(16,12,18) 97.6433 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 126.0011 calculate D2E/DX2 analytically ! ! A29 A(12,18,17) 121.2848 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 179.7937 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -1.4202 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) -0.0615 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 178.7245 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.128 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.6143 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) 179.988 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.2457 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 0.9704 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 173.6477 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 179.8013 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -7.5213 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.2035 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.5297 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) 1.5915 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) -178.6753 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,9) -1.9816 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -173.7151 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,9) 178.785 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,12) 7.0515 calculate D2E/DX2 analytically ! ! D21 D(2,9,10,3) 0.6911 calculate D2E/DX2 analytically ! ! D22 D(2,9,10,12) 172.4208 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,3) -171.9255 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,12) -0.1958 calculate D2E/DX2 analytically ! ! D25 D(2,9,11,13) 151.8912 calculate D2E/DX2 analytically ! ! D26 D(2,9,11,14) 1.8776 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -35.6946 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) 174.2917 calculate D2E/DX2 analytically ! ! D29 D(3,10,12,15) -159.5468 calculate D2E/DX2 analytically ! ! D30 D(3,10,12,16) 7.11 calculate D2E/DX2 analytically ! ! D31 D(3,10,12,18) 110.3484 calculate D2E/DX2 analytically ! ! D32 D(9,10,12,15) 28.8761 calculate D2E/DX2 analytically ! ! D33 D(9,10,12,16) -164.467 calculate D2E/DX2 analytically ! ! D34 D(9,10,12,18) -61.2287 calculate D2E/DX2 analytically ! ! D35 D(10,12,18,17) 60.596 calculate D2E/DX2 analytically ! ! D36 D(15,12,18,17) -62.5416 calculate D2E/DX2 analytically ! ! D37 D(16,12,18,17) -176.2213 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,12) 98.9543 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761540 -1.101027 -0.430803 2 6 0 1.589088 -1.545406 0.093865 3 6 0 2.119666 1.214008 -0.094290 4 6 0 3.036434 0.310290 -0.530115 5 1 0 3.520645 -1.795932 -0.790903 6 1 0 1.372070 -2.609992 0.169483 7 1 0 2.303413 2.286165 -0.172541 8 1 0 3.984674 0.621294 -0.962410 9 6 0 0.587291 -0.621657 0.599579 10 6 0 0.868591 0.792868 0.507411 11 6 0 -0.655323 -1.084725 1.010008 12 6 0 -0.107035 1.726361 0.826089 13 1 0 -1.236435 -0.569580 1.769451 14 1 0 -0.889409 -2.141962 0.989421 15 1 0 -0.897695 1.539936 1.545137 16 1 0 -0.013580 2.766916 0.535004 17 16 0 -1.987857 -0.187792 -0.602684 18 8 0 -1.422811 1.175154 -0.575661 19 8 0 -3.269624 -0.579709 -0.090609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359188 0.000000 3 C 2.425826 2.816253 0.000000 4 C 1.441265 2.434701 1.359085 0.000000 5 H 1.090324 2.139273 3.392308 2.176842 0.000000 6 H 2.137275 1.089109 3.905311 3.433306 2.490263 7 H 3.427776 3.906683 1.090599 2.137583 4.304363 8 H 2.178314 3.398402 2.140840 1.087548 2.467330 9 C 2.453333 1.453498 2.489838 2.853600 3.452090 10 C 2.837312 2.481464 1.450721 2.451303 3.926945 11 C 3.708255 2.467575 3.768847 4.236404 4.603021 12 C 4.219315 3.757319 2.463291 3.704854 5.308604 13 H 4.594274 3.426865 4.232981 4.931489 5.539780 14 H 4.053395 2.702008 4.635892 4.871835 4.768424 15 H 4.926360 4.220144 3.449408 4.614767 6.008896 16 H 4.857474 4.621609 2.712614 4.058580 5.921854 17 S 4.839454 3.888809 4.369812 5.049441 5.741527 18 O 4.765583 4.113544 3.575244 4.542569 5.771606 19 O 6.063204 4.957185 5.679954 6.383700 6.933784 6 7 8 9 10 6 H 0.000000 7 H 4.995671 0.000000 8 H 4.306749 2.494459 0.000000 9 C 2.180444 3.463621 3.940425 0.000000 10 C 3.456464 2.179675 3.449606 1.445166 0.000000 11 C 2.672685 4.638474 5.322641 1.388155 2.469873 12 C 4.628481 2.668502 4.600216 2.458980 1.387376 13 H 3.677972 4.945416 6.011757 2.167323 2.807159 14 H 2.450640 5.581449 5.933120 2.154982 3.454870 15 H 4.926069 3.708688 5.565000 2.787785 2.180539 16 H 5.564600 2.469858 4.778282 3.442041 2.162372 17 S 4.213360 4.971970 6.037810 2.874902 3.217654 18 O 4.763815 3.909168 5.449516 2.941127 2.563145 19 O 5.072970 6.267271 7.404545 3.918407 4.400729 11 12 13 14 15 11 C 0.000000 12 C 2.869957 0.000000 13 H 1.086195 2.727054 0.000000 14 H 1.083037 3.950026 1.789206 0.000000 15 H 2.689601 1.084863 2.148283 3.723609 0.000000 16 H 3.933523 1.084536 3.761840 5.007060 1.818656 17 S 2.276161 3.040208 2.517424 2.749576 2.964225 18 O 2.865386 2.000000 2.928888 3.706381 2.215084 19 O 2.881140 4.019983 2.755682 3.045082 3.576955 16 17 18 19 16 H 0.000000 17 S 3.731274 0.000000 18 O 2.398586 1.475679 0.000000 19 O 4.710957 1.434833 2.593364 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 2.761540 -1.101027 -0.430803 2 6 0 1.589088 -1.545406 0.093865 3 6 0 2.119666 1.214008 -0.094290 4 6 0 3.036434 0.310290 -0.530115 5 1 0 3.520645 -1.795932 -0.790903 6 1 0 1.372070 -2.609992 0.169483 7 1 0 2.303413 2.286165 -0.172541 8 1 0 3.984674 0.621294 -0.962410 9 6 0 0.587291 -0.621657 0.599579 10 6 0 0.868591 0.792868 0.507411 11 6 0 -0.655323 -1.084725 1.010008 12 6 0 -0.107035 1.726361 0.826089 13 1 0 -1.236435 -0.569580 1.769451 14 1 0 -0.889409 -2.141962 0.989421 15 1 0 -0.897695 1.539936 1.545137 16 1 0 -0.013580 2.766916 0.535004 17 16 0 -1.987857 -0.187792 -0.602684 18 8 0 -1.422811 1.175154 -0.575661 19 8 0 -3.269624 -0.579709 -0.090609 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0846376 0.6902510 0.5898397 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.218554353704 -2.080639318568 -0.814099730174 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 3.002941215405 -2.920394048229 0.177379100515 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 4.005588044042 2.294142753532 -0.178182320018 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 5.738028584281 0.586363326360 -1.001772211883 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 H5 Shell 5 S 6 bf 17 - 17 6.653054981201 -3.393819378952 -1.494590110626 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 H6 Shell 6 S 6 bf 18 - 18 2.592836738872 -4.932170055429 0.320276411232 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 H7 Shell 7 S 6 bf 19 - 19 4.352819441630 4.320225873866 -0.326055279643 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 20 - 20 7.529942460577 1.174075810012 -1.818691370499 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 C9 Shell 9 SP 6 bf 21 - 24 1.109819149754 -1.174761525625 1.133040062081 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 C10 Shell 10 SP 6 bf 25 - 28 1.641398965609 1.498303361395 0.958867783865 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 29 - 32 -1.238380951561 -2.049833354192 1.908638469075 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 C12 Shell 12 SP 6 bf 33 - 36 -0.202267078419 3.262349378127 1.561081928441 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 H13 Shell 13 S 6 bf 37 - 37 -2.336523537019 -1.076350445169 3.343777752612 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 H14 Shell 14 S 6 bf 38 - 38 -1.680739274485 -4.047721765795 1.869734677178 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 H15 Shell 15 S 6 bf 39 - 39 -1.696397923493 2.910057102573 2.919885724840 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 40 - 40 -0.025662829575 5.228713363933 1.011010997050 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.756505366469 -0.354875761546 -1.138907747620 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 O18 Shell 18 SP 6 bf 50 - 53 -2.688723314013 2.220718970417 -1.087841678331 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 -6.178693922374 -1.095491690055 -0.171226238123 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 338.0125786444 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=1902639. 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) = -0.501542412098E-02 A.U. after 23 cycles NFock= 22 Conv=0.45D-08 -V/T= 0.9999 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 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= 57 RMS=1.41D-02 Max=1.07D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.43D-03 Max=6.35D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.39D-03 Max=1.04D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.03D-04 Max=6.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.77D-05 Max=7.62D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.64D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.34D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.70D-07 Max=7.41D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.02D-07 Max=1.73D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 25 RMS=4.43D-08 Max=3.80D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.81D-09 Max=6.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16169 -1.10384 -1.06947 -1.01778 -0.99219 Alpha occ. eigenvalues -- -0.90551 -0.85251 -0.77907 -0.75229 -0.71718 Alpha occ. eigenvalues -- -0.63787 -0.61408 -0.59286 -0.56643 -0.54645 Alpha occ. eigenvalues -- -0.53833 -0.53202 -0.51659 -0.51518 -0.49712 Alpha occ. eigenvalues -- -0.48025 -0.45996 -0.44520 -0.43946 -0.42474 Alpha occ. eigenvalues -- -0.40006 -0.37695 -0.34442 -0.31003 Alpha virt. eigenvalues -- -0.04063 -0.01418 0.02135 0.02926 0.04217 Alpha virt. eigenvalues -- 0.08640 0.09748 0.13897 0.13952 0.15822 Alpha virt. eigenvalues -- 0.16575 0.17533 0.18003 0.18697 0.19962 Alpha virt. eigenvalues -- 0.20215 0.20374 0.20811 0.21130 0.21810 Alpha virt. eigenvalues -- 0.22095 0.22219 0.23573 0.26864 0.27817 Alpha virt. eigenvalues -- 0.28504 0.28935 0.32090 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16169 -1.10384 -1.06947 -1.01778 -0.99219 1 1 C 1S 0.01235 0.30604 -0.15314 0.37186 -0.13205 2 1PX -0.00725 -0.08836 0.02878 -0.01691 0.09628 3 1PY 0.00326 0.06731 -0.02926 0.05891 0.10648 4 1PZ 0.00299 0.04143 -0.01432 0.00890 -0.04154 5 2 C 1S 0.02709 0.32658 -0.12176 0.15627 -0.36698 6 1PX -0.01188 0.01018 -0.03400 0.15862 0.05606 7 1PY 0.01146 0.11954 -0.03381 0.01692 -0.01415 8 1PZ 0.00382 -0.00212 0.01242 -0.07099 -0.02550 9 3 C 1S 0.01823 0.33101 -0.11391 0.10327 0.39735 10 1PX -0.00922 -0.03534 -0.02265 0.14540 -0.01783 11 1PY -0.00705 -0.10949 0.04562 -0.08396 0.00262 12 1PZ 0.00304 0.01463 0.00808 -0.06706 0.00881 13 4 C 1S 0.01088 0.30081 -0.14837 0.34262 0.20965 14 1PX -0.00683 -0.10800 0.03724 -0.03314 -0.05560 15 1PY -0.00128 -0.02497 0.01705 -0.06690 0.12874 16 1PZ 0.00275 0.04899 -0.01751 0.01413 0.02788 17 5 H 1S 0.00247 0.08805 -0.05010 0.14402 -0.05420 18 6 H 1S 0.00987 0.09821 -0.03711 0.04359 -0.16888 19 7 H 1S 0.00525 0.10239 -0.03294 0.01845 0.18288 20 8 H 1S 0.00206 0.08527 -0.04777 0.13050 0.08504 21 9 C 1S 0.08188 0.39614 -0.03862 -0.25534 -0.33535 22 1PX -0.03165 0.05449 -0.05793 0.14318 0.04218 23 1PY 0.01017 0.05010 0.01678 -0.07892 0.18582 24 1PZ -0.00228 -0.03563 0.01580 -0.05809 -0.00119 25 10 C 1S 0.06045 0.40087 -0.02216 -0.30802 0.25358 26 1PX -0.02383 0.02429 -0.06905 0.16928 0.05896 27 1PY -0.01438 -0.06362 0.02268 -0.03005 0.21073 28 1PZ 0.00147 -0.02745 0.01631 -0.06606 -0.03453 29 11 C 1S 0.10888 0.16758 0.01357 -0.27416 -0.31464 30 1PX -0.01711 0.09493 -0.00135 -0.06890 -0.10834 31 1PY 0.03354 0.04367 0.02160 -0.06092 0.00959 32 1PZ -0.02992 -0.02901 -0.00302 0.00932 0.03518 33 12 C 1S 0.05067 0.20191 0.06491 -0.36504 0.28111 34 1PX -0.00767 0.06315 -0.03031 -0.05862 0.08517 35 1PY -0.02881 -0.07655 -0.01953 0.08264 -0.00527 36 1PZ -0.00560 -0.02563 -0.01500 0.00105 -0.03162 37 13 H 1S 0.06123 0.05930 0.01047 -0.12615 -0.10061 38 14 H 1S 0.03931 0.05236 -0.00611 -0.09197 -0.14101 39 15 H 1S 0.03634 0.07574 0.04203 -0.15787 0.08529 40 16 H 1S 0.01261 0.06856 0.02207 -0.13125 0.13661 41 17 S 1S 0.61914 -0.05245 0.04800 0.05075 -0.00891 42 1PX -0.15153 0.12213 0.30432 0.01117 -0.04548 43 1PY 0.12029 0.04484 0.30590 0.11346 0.02472 44 1PZ 0.13520 -0.00971 -0.06553 -0.05201 -0.01535 45 1D 0 -0.04901 0.00463 -0.01353 -0.01318 -0.00336 46 1D+1 -0.03566 0.01531 0.03216 -0.00216 -0.00631 47 1D-1 -0.01228 0.00473 0.01192 0.00000 0.00249 48 1D+2 0.01416 -0.01578 -0.07226 -0.02239 0.00326 49 1D-2 0.06600 -0.00638 0.01508 0.01409 0.00662 50 18 O 1S 0.38127 0.09000 0.61940 0.20441 0.04269 51 1PX -0.10223 0.02999 -0.04344 -0.07710 0.01712 52 1PY -0.20225 -0.01810 -0.17807 -0.07064 0.01618 53 1PZ 0.02585 0.01938 0.00592 -0.05114 0.01833 54 19 O 1S 0.48921 -0.18755 -0.50119 -0.06046 0.05664 55 1PX 0.24552 -0.06139 -0.13531 -0.01473 0.00525 56 1PY 0.09995 -0.01949 -0.01345 0.01385 0.01073 57 1PZ -0.08296 0.03079 0.06090 -0.00680 -0.01081 6 7 8 9 10 O O O O O Eigenvalues -- -0.90551 -0.85251 -0.77907 -0.75229 -0.71718 1 1 C 1S 0.31994 0.25107 0.11297 0.15222 -0.19208 2 1PX -0.07697 0.18392 0.15179 -0.00089 -0.05945 3 1PY -0.15677 0.09890 0.16948 -0.12630 0.12628 4 1PZ 0.03220 -0.08431 -0.06454 -0.00460 0.02829 5 2 C 1S 0.26093 -0.20895 -0.30527 -0.04007 0.12684 6 1PX 0.18546 0.10875 0.03180 0.17540 -0.19185 7 1PY -0.03176 -0.05011 0.19528 -0.05005 0.03876 8 1PZ -0.08364 -0.05602 -0.00681 -0.08932 0.08511 9 3 C 1S -0.29932 -0.15575 -0.28589 0.08355 -0.10474 10 1PX -0.13363 0.16934 -0.06768 -0.16521 0.19638 11 1PY 0.04332 -0.01821 -0.18681 0.06057 -0.06227 12 1PZ 0.05940 -0.08352 0.03231 0.08152 -0.09273 13 4 C 1S -0.23077 0.32136 0.09717 -0.17732 0.18382 14 1PX 0.04285 0.12665 0.06958 -0.05771 0.06792 15 1PY -0.21128 -0.12111 -0.22953 -0.07254 0.10902 16 1PZ -0.02419 -0.06245 -0.03438 0.02590 -0.03036 17 5 H 1S 0.16297 0.16685 0.06245 0.11764 -0.16924 18 6 H 1S 0.10979 -0.07787 -0.25601 -0.01356 0.06106 19 7 H 1S -0.12433 -0.05828 -0.24894 0.05317 -0.06133 20 8 H 1S -0.11062 0.20217 0.04960 -0.12883 0.14669 21 9 C 1S -0.16027 -0.15588 0.18718 -0.17541 0.12599 22 1PX 0.14068 -0.24526 0.01225 -0.05082 0.11513 23 1PY 0.03724 -0.04589 0.32414 0.09553 -0.09791 24 1PZ -0.05151 0.09855 0.01205 0.00054 -0.07847 25 10 C 1S 0.08136 -0.21198 0.23051 0.14458 -0.15228 26 1PX -0.15329 -0.18011 -0.10699 0.08787 -0.11824 27 1PY 0.13471 0.10223 -0.27967 0.10157 -0.07121 28 1PZ 0.06128 0.07629 0.05532 -0.03054 0.06236 29 11 C 1S -0.31806 0.34698 -0.16389 0.09919 -0.24677 30 1PX -0.04173 -0.08341 0.06698 -0.16997 0.09978 31 1PY -0.00027 0.00457 0.15277 0.00731 0.04255 32 1PZ 0.00975 0.05071 -0.02442 0.00618 -0.12080 33 12 C 1S 0.39035 0.25235 -0.14906 -0.10713 0.20345 34 1PX 0.00760 -0.09995 0.03789 0.15142 -0.11207 35 1PY 0.01057 0.04022 -0.18282 -0.06124 0.08765 36 1PZ 0.00415 0.05407 0.00221 -0.00860 0.10884 37 13 H 1S -0.12510 0.21365 -0.07231 0.10150 -0.17835 38 14 H 1S -0.14075 0.16724 -0.17180 0.06579 -0.15406 39 15 H 1S 0.17141 0.18314 -0.07328 -0.10864 0.17333 40 16 H 1S 0.18288 0.12407 -0.17349 -0.07998 0.12337 41 17 S 1S -0.04705 0.01867 0.01078 0.41052 0.32324 42 1PX -0.05172 0.05399 -0.00519 0.08555 0.00808 43 1PY 0.01971 -0.05757 0.01986 -0.03680 0.00309 44 1PZ -0.01467 0.07081 -0.02183 0.00008 -0.04379 45 1D 0 -0.00266 0.01209 -0.00366 0.00705 -0.00150 46 1D+1 -0.00647 0.00964 -0.00149 0.00867 0.00168 47 1D-1 0.00504 0.00198 0.00053 -0.00425 0.00711 48 1D+2 0.00685 0.00418 0.00195 -0.01138 0.00048 49 1D-2 0.00542 -0.01083 0.00477 -0.00522 -0.00080 50 18 O 1S 0.05569 -0.05940 -0.04409 -0.39875 -0.30900 51 1PX 0.03906 0.05069 -0.01184 -0.09191 -0.06718 52 1PY 0.04581 0.02249 -0.04346 -0.24565 -0.16670 53 1PZ 0.04327 0.07067 -0.02232 -0.04400 0.02315 54 19 O 1S 0.07945 -0.05824 0.00796 -0.40521 -0.29830 55 1PX -0.00650 0.01718 -0.00433 0.17905 0.15290 56 1PY 0.00907 -0.01548 0.00862 0.03373 0.05882 57 1PZ -0.00944 0.02671 -0.01133 -0.04912 -0.08425 11 12 13 14 15 O O O O O Eigenvalues -- -0.63787 -0.61408 -0.59286 -0.56643 -0.54645 1 1 C 1S 0.02523 -0.02689 0.18224 0.00697 -0.03488 2 1PX 0.27045 -0.13978 0.12772 -0.01706 0.18172 3 1PY -0.18949 -0.27029 -0.12997 -0.01947 -0.11201 4 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1.13073 30 1PX 1.08732 31 1PY 1.18061 32 1PZ 1.17726 33 12 C 1S 1.14226 34 1PX 0.93869 35 1PY 1.06017 36 1PZ 0.88599 37 13 H 1S 0.81782 38 14 H 1S 0.82229 39 15 H 1S 0.85580 40 16 H 1S 0.85360 41 17 S 1S 1.87145 42 1PX 0.78835 43 1PY 0.82377 44 1PZ 0.85428 45 1D 0 0.06991 46 1D+1 0.06008 47 1D-1 0.04233 48 1D+2 0.09349 49 1D-2 0.18595 50 18 O 1S 1.88956 51 1PX 1.62786 52 1PY 1.50588 53 1PZ 1.62541 54 19 O 1S 1.87661 55 1PX 1.47073 56 1PY 1.64752 57 1PZ 1.65624 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.044664 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.270443 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.055333 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.231230 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859314 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838077 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 C 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 C 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 H 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.858317 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844389 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.775493 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.180795 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.575918 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.027107 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 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 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.817816 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.822290 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855799 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.853597 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.789613 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.648714 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 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.651090 Mulliken charges: 1 1 C -0.044664 2 C -0.270443 3 C -0.055333 4 C -0.231230 5 H 0.140686 6 H 0.161923 7 H 0.141683 8 H 0.155611 9 C 0.224507 10 C -0.180795 11 C -0.575918 12 C -0.027107 13 H 0.182184 14 H 0.177710 15 H 0.144201 16 H 0.146403 17 S 1.210387 18 O -0.648714 19 O -0.651090 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.096023 2 C -0.108519 3 C 0.086350 4 C -0.075619 9 C 0.224507 10 C -0.180795 11 C -0.216025 12 C 0.263497 17 S 1.210387 18 O -0.648714 19 O -0.651090 APT charges: 1 1 C -0.044664 2 C -0.270443 3 C -0.055333 4 C -0.231230 5 H 0.140686 6 H 0.161923 7 H 0.141683 8 H 0.155611 9 C 0.224507 10 C -0.180795 11 C -0.575918 12 C -0.027107 13 H 0.182184 14 H 0.177710 15 H 0.144201 16 H 0.146403 17 S 1.210387 18 O -0.648714 19 O -0.651090 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.096023 2 C -0.108519 3 C 0.086350 4 C -0.075619 9 C 0.224507 10 C -0.180795 11 C -0.216025 12 C 0.263497 17 S 1.210387 18 O -0.648714 19 O -0.651090 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1829 Y= 0.6139 Z= -0.2788 Tot= 3.2535 N-N= 3.380125786444D+02 E-N=-6.045636861909D+02 KE=-3.429245037571D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.161692 -0.903306 2 O -1.103836 -1.095270 3 O -1.069466 -0.876681 4 O -1.017782 -1.004684 5 O -0.992192 -1.001867 6 O -0.905511 -0.906886 7 O -0.852511 -0.861658 8 O -0.779073 -0.778077 9 O -0.752291 -0.666368 10 O -0.717182 -0.678090 11 O -0.637867 -0.622044 12 O -0.614079 -0.577193 13 O -0.592862 -0.607564 14 O -0.566434 -0.465409 15 O -0.546450 -0.434475 16 O -0.538331 -0.433416 17 O -0.532019 -0.524890 18 O -0.516588 -0.508661 19 O -0.515175 -0.443538 20 O -0.497125 -0.455768 21 O -0.480246 -0.445730 22 O -0.459956 -0.442557 23 O -0.445204 -0.335910 24 O -0.439459 -0.441645 25 O -0.424736 -0.269846 26 O -0.400060 -0.370304 27 O -0.376949 -0.365177 28 O -0.344418 -0.303376 29 O -0.310031 -0.325835 30 V -0.040634 -0.284297 31 V -0.014179 -0.193693 32 V 0.021346 -0.218405 33 V 0.029263 -0.200145 34 V 0.042172 -0.168387 35 V 0.086396 -0.179617 36 V 0.097481 -0.105271 37 V 0.138973 -0.210580 38 V 0.139525 -0.207523 39 V 0.158224 -0.222800 40 V 0.165750 -0.195869 41 V 0.175328 -0.230912 42 V 0.180027 -0.202297 43 V 0.186965 -0.211152 44 V 0.199622 -0.227126 45 V 0.202151 -0.234582 46 V 0.203740 -0.255620 47 V 0.208108 -0.241710 48 V 0.211299 -0.241073 49 V 0.218102 -0.221966 50 V 0.220950 -0.210640 51 V 0.222189 -0.227513 52 V 0.235731 -0.259073 53 V 0.268636 -0.068658 54 V 0.278173 -0.118840 55 V 0.285038 -0.099521 56 V 0.289352 -0.102671 57 V 0.320900 -0.033607 Total kinetic energy from orbitals=-3.429245037571D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 137.484 14.534 107.794 -12.817 -1.871 39.781 Calling FoFJK, ICntrl= 100147 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 -0.000018422 0.000014706 0.000008689 2 6 0.000018016 0.000001272 0.000002391 3 6 0.000012406 0.000019213 0.000005671 4 6 -0.000021910 -0.000003143 0.000010251 5 1 0.000006909 0.000000753 -0.000002882 6 1 -0.000002965 0.000015732 0.000004761 7 1 -0.000003014 -0.000016901 -0.000003172 8 1 0.000005470 -0.000004353 -0.000001268 9 6 -0.000009294 -0.000073364 -0.000033535 10 6 -0.000052572 0.000041680 0.000006409 11 6 -0.004684254 0.003302020 -0.005808580 12 6 -0.008456564 -0.003709864 -0.009002036 13 1 -0.000056774 -0.000030832 0.000001919 14 1 -0.000022126 -0.000025108 0.000017959 15 1 0.000047164 0.000071420 0.000071850 16 1 -0.000000780 0.000066238 -0.000011450 17 16 0.004634428 -0.003099670 0.005868438 18 8 0.008407414 0.003397584 0.008923889 19 8 0.000196866 0.000032618 -0.000059304 ------------------------------------------------------------------- Cartesian Forces: Max 0.009002036 RMS 0.002841938 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022428083 RMS 0.004904042 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.11756 0.00821 0.00915 0.01103 0.01175 Eigenvalues --- 0.01577 0.02001 0.02281 0.02319 0.02496 Eigenvalues --- 0.02692 0.02817 0.03044 0.03364 0.04842 Eigenvalues --- 0.05444 0.06451 0.07626 0.08056 0.09152 Eigenvalues --- 0.10240 0.10920 0.10954 0.11153 0.11465 Eigenvalues --- 0.12906 0.14733 0.14937 0.15193 0.16568 Eigenvalues --- 0.22704 0.25613 0.25864 0.26251 0.26476 Eigenvalues --- 0.26593 0.27349 0.27525 0.28055 0.28351 Eigenvalues --- 0.32573 0.41351 0.41543 0.43799 0.46748 Eigenvalues --- 0.50009 0.62539 0.63534 0.66460 0.70896 Eigenvalues --- 1.13361 Eigenvectors required to have negative eigenvalues: R17 D27 R18 D25 R11 1 0.72281 0.26993 -0.25146 0.23957 -0.19668 R12 A28 D32 R10 D29 1 -0.16674 0.16013 -0.15500 0.14262 -0.12689 RFO step: Lambda0=4.309729871D-03 Lambda=-2.32739620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03613562 RMS(Int)= 0.00101203 Iteration 2 RMS(Cart)= 0.00106156 RMS(Int)= 0.00029255 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00029255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56849 0.00062 0.00000 -0.00870 -0.00870 2.55979 R2 2.72360 0.00105 0.00000 0.01156 0.01155 2.73515 R3 2.06041 0.00001 0.00000 -0.00023 -0.00023 2.06018 R4 2.05812 -0.00001 0.00000 0.00019 0.00019 2.05830 R5 2.74671 -0.00040 0.00000 0.01328 0.01328 2.75999 R6 2.56830 0.00042 0.00000 -0.00870 -0.00870 2.55960 R7 2.06093 -0.00002 0.00000 0.00008 0.00008 2.06101 R8 2.74147 -0.00063 0.00000 0.01384 0.01385 2.75531 R9 2.05517 0.00000 0.00000 0.00008 0.00008 2.05525 R10 2.73097 -0.00362 0.00000 0.02132 0.02133 2.75230 R11 2.62323 0.00147 0.00000 -0.02706 -0.02706 2.59617 R12 2.62176 -0.00425 0.00000 -0.02781 -0.02781 2.59395 R13 2.05261 0.00002 0.00000 -0.00136 -0.00136 2.05125 R14 2.04664 0.00003 0.00000 -0.00058 -0.00058 2.04607 R15 2.05009 0.00000 0.00000 -0.00154 -0.00154 2.04856 R16 2.04948 0.00007 0.00000 -0.00110 -0.00110 2.04837 R17 3.77945 -0.01913 0.00000 0.09982 0.09982 3.87927 R18 2.78863 0.00088 0.00000 -0.03718 -0.03718 2.75145 R19 2.71144 -0.00021 0.00000 -0.01046 -0.01046 2.70099 A1 2.10747 0.00022 0.00000 0.00105 0.00104 2.10851 A2 2.11728 -0.00011 0.00000 0.00361 0.00362 2.12089 A3 2.05844 -0.00012 0.00000 -0.00466 -0.00465 2.05379 A4 2.11562 0.00062 0.00000 0.00264 0.00264 2.11826 A5 2.11889 -0.00116 0.00000 0.00337 0.00336 2.12225 A6 2.04849 0.00055 0.00000 -0.00602 -0.00602 2.04247 A7 2.11419 0.00085 0.00000 0.00275 0.00275 2.11694 A8 2.11963 -0.00171 0.00000 0.00405 0.00405 2.12368 A9 2.04929 0.00085 0.00000 -0.00678 -0.00678 2.04251 A10 2.09483 0.00003 0.00000 0.00192 0.00191 2.09673 A11 2.06430 -0.00002 0.00000 -0.00513 -0.00512 2.05918 A12 2.12405 -0.00001 0.00000 0.00322 0.00322 2.12727 A13 2.05524 0.00052 0.00000 -0.00385 -0.00384 2.05139 A14 2.10347 0.00419 0.00000 -0.00124 -0.00124 2.10222 A15 2.11719 -0.00501 0.00000 0.00513 0.00513 2.12232 A16 2.06969 0.00205 0.00000 -0.00640 -0.00638 2.06331 A17 2.10178 0.00896 0.00000 -0.00003 -0.00003 2.10175 A18 2.10256 -0.01128 0.00000 0.00633 0.00633 2.10888 A19 2.12636 0.00008 0.00000 0.01844 0.01714 2.14350 A20 2.11005 -0.00001 0.00000 0.01434 0.01305 2.12310 A21 1.93973 -0.00006 0.00000 0.00748 0.00608 1.94581 A22 2.15212 -0.00110 0.00000 0.01113 0.01022 2.16235 A23 2.12153 0.00270 0.00000 0.00827 0.00790 2.12944 A24 1.68727 -0.01787 0.00000 -0.01592 -0.01573 1.67154 A25 1.98840 -0.00050 0.00000 -0.00805 -0.00836 1.98004 A26 1.50846 0.00060 0.00000 -0.05360 -0.05338 1.45508 A27 1.70420 0.01355 0.00000 0.01767 0.01772 1.72192 A28 2.19913 0.00006 0.00000 0.03906 0.03906 2.23819 A29 2.11682 -0.02243 0.00000 0.01016 0.01016 2.12698 D1 3.13799 -0.00168 0.00000 0.00274 0.00275 3.14074 D2 -0.02479 -0.00088 0.00000 0.00210 0.00210 -0.02268 D3 -0.00107 -0.00064 0.00000 0.00168 0.00168 0.00061 D4 3.11933 0.00016 0.00000 0.00104 0.00104 3.12037 D5 0.00223 0.00067 0.00000 0.00126 0.00126 0.00349 D6 -3.13486 0.00085 0.00000 -0.00052 -0.00052 -3.13538 D7 3.14138 -0.00034 0.00000 0.00229 0.00230 -3.13951 D8 0.00429 -0.00016 0.00000 0.00052 0.00052 0.00481 D9 0.01694 -0.00048 0.00000 -0.00247 -0.00246 0.01447 D10 3.03072 -0.00350 0.00000 -0.00171 -0.00171 3.02902 D11 3.13813 0.00029 0.00000 -0.00299 -0.00298 3.13514 D12 -0.13127 -0.00273 0.00000 -0.00223 -0.00223 -0.13350 D13 -3.12769 0.00012 0.00000 -0.00309 -0.00309 -3.13078 D14 0.00924 -0.00007 0.00000 -0.00127 -0.00127 0.00798 D15 0.02778 0.00093 0.00000 -0.00415 -0.00416 0.02362 D16 -3.11847 0.00074 0.00000 -0.00233 -0.00233 -3.12080 D17 -0.03459 -0.00230 0.00000 0.00386 0.00385 -0.03073 D18 -3.03190 0.00081 0.00000 0.00403 0.00403 -3.02787 D19 3.12039 -0.00153 0.00000 0.00277 0.00276 3.12315 D20 0.12307 0.00158 0.00000 0.00294 0.00294 0.12601 D21 0.01206 0.00204 0.00000 -0.00052 -0.00052 0.01154 D22 3.00931 0.00065 0.00000 -0.00124 -0.00124 3.00807 D23 -3.00067 0.00437 0.00000 -0.00079 -0.00078 -3.00145 D24 -0.00342 0.00298 0.00000 -0.00151 -0.00150 -0.00492 D25 2.65100 0.00136 0.00000 0.09711 0.09733 2.74833 D26 0.03277 0.00134 0.00000 0.00338 0.00315 0.03592 D27 -0.62299 -0.00133 0.00000 0.09721 0.09743 -0.52556 D28 3.04196 -0.00134 0.00000 0.00348 0.00325 3.04522 D29 -2.78462 -0.00125 0.00000 -0.07840 -0.07852 -2.86314 D30 0.12409 0.00465 0.00000 -0.01777 -0.01773 0.10636 D31 1.92594 0.00990 0.00000 -0.00481 -0.00474 1.92120 D32 0.50398 0.00078 0.00000 -0.07716 -0.07727 0.42671 D33 -2.87049 0.00667 0.00000 -0.01653 -0.01648 -2.88697 D34 -1.06864 0.01193 0.00000 -0.00356 -0.00349 -1.07213 D35 1.05760 -0.00184 0.00000 -0.02776 -0.02722 1.03038 D36 -1.09156 -0.00075 0.00000 -0.03363 -0.03424 -1.12579 D37 -3.07564 -0.00019 0.00000 -0.01895 -0.01888 -3.09452 D38 1.72708 -0.00005 0.00000 0.04742 0.04742 1.77450 Item Value Threshold Converged? Maximum Force 0.022428 0.000450 NO RMS Force 0.004904 0.000300 NO Maximum Displacement 0.172708 0.001800 NO RMS Displacement 0.035859 0.001200 NO Predicted change in Energy= 1.042647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.744474 -1.104907 -0.444090 2 6 0 1.584299 -1.545984 0.098441 3 6 0 2.123199 1.216544 -0.093688 4 6 0 3.023670 0.311604 -0.546296 5 1 0 3.497954 -1.797836 -0.819137 6 1 0 1.364486 -2.609725 0.179144 7 1 0 2.309745 2.288376 -0.170337 8 1 0 3.966803 0.614739 -0.995143 9 6 0 0.585151 -0.620035 0.625182 10 6 0 0.871467 0.804855 0.530477 11 6 0 -0.637296 -1.082045 1.048964 12 6 0 -0.080970 1.737135 0.858980 13 1 0 -1.260140 -0.538163 1.752183 14 1 0 -0.881425 -2.136821 1.036353 15 1 0 -0.906486 1.545635 1.535008 16 1 0 0.017367 2.780753 0.583040 17 16 0 -1.973372 -0.186842 -0.626651 18 8 0 -1.433678 1.164455 -0.574996 19 8 0 -3.251603 -0.646528 -0.182002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354583 0.000000 3 C 2.428559 2.821150 0.000000 4 C 1.447377 2.436824 1.354481 0.000000 5 H 1.090203 2.137160 3.391565 2.179249 0.000000 6 H 2.134775 1.089208 3.910296 3.437051 2.491468 7 H 3.431953 3.911628 1.090642 2.135103 4.304639 8 H 2.180580 3.397201 2.138613 1.087591 2.464004 9 C 2.457869 1.460525 2.501077 2.861239 3.457989 10 C 2.846951 2.494239 1.458048 2.456566 3.936228 11 C 3.696769 2.460532 3.769549 4.229632 4.593740 12 C 4.214064 3.759044 2.457022 3.694013 5.302905 13 H 4.602364 3.441134 4.234764 4.935195 5.553190 14 H 4.050149 2.703435 4.642178 4.873329 4.768303 15 H 4.926634 4.222067 3.455423 4.615278 6.009983 16 H 4.857002 4.627177 2.709103 4.050921 5.919803 17 S 4.809807 3.876861 4.362961 5.022483 5.706817 18 O 4.756480 4.111956 3.589672 4.538296 5.758104 19 O 6.019281 4.926826 5.689229 6.358442 6.876625 6 7 8 9 10 6 H 0.000000 7 H 5.000704 0.000000 8 H 4.306758 2.495438 0.000000 9 C 2.182928 3.473605 3.947871 0.000000 10 C 3.467831 2.181884 3.456120 1.456453 0.000000 11 C 2.664117 4.640203 5.315560 1.373835 2.470949 12 C 4.631059 2.660616 4.591516 2.460616 1.372661 13 H 3.695197 4.942620 6.016471 2.163778 2.800002 14 H 2.450013 5.587668 5.933243 2.149546 3.461502 15 H 4.925718 3.715375 5.569307 2.782606 2.172316 16 H 5.570916 2.462724 4.772874 3.448117 2.153236 17 S 4.202495 4.967898 6.005330 2.881108 3.227308 18 O 4.758454 3.929397 5.444621 2.949662 2.581681 19 O 5.029199 6.288274 7.372745 3.920833 4.428752 11 12 13 14 15 11 C 0.000000 12 C 2.879821 0.000000 13 H 1.085477 2.713897 0.000000 14 H 1.082732 3.959763 1.792078 0.000000 15 H 2.685779 1.084049 2.124724 3.716149 0.000000 16 H 3.945488 1.083952 3.743544 5.019547 1.812530 17 S 2.322536 3.080580 2.508183 2.785740 2.968585 18 O 2.884135 2.052820 2.888735 3.714815 2.208019 19 O 2.922251 4.101025 2.778262 3.053376 3.640505 16 17 18 19 16 H 0.000000 17 S 3.772666 0.000000 18 O 2.461503 1.456002 0.000000 19 O 4.797677 1.429300 2.595950 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 2.727539 -1.129355 -0.446361 2 6 0 1.568428 -1.553210 0.111943 3 6 0 2.128640 1.201805 -0.122457 4 6 0 3.017632 0.283230 -0.570266 5 1 0 3.471980 -1.833651 -0.818271 6 1 0 1.340468 -2.613862 0.209026 7 1 0 2.323438 2.270884 -0.215315 8 1 0 3.959371 0.572266 -1.031177 9 6 0 0.581579 -0.611788 0.634423 10 6 0 0.878924 0.809216 0.517845 11 6 0 -0.640993 -1.057662 1.074807 12 6 0 -0.062866 1.753880 0.841631 13 1 0 -1.253233 -0.499036 1.775778 14 1 0 -0.893994 -2.110413 1.078671 15 1 0 -0.884119 1.578559 1.527174 16 1 0 0.041785 2.792785 0.550640 17 16 0 -1.983892 -0.174063 -0.601513 18 8 0 -1.432544 1.173207 -0.572890 19 8 0 -3.262045 -0.616859 -0.139824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0381737 0.6917682 0.5924401 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 337.7061985138 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_TS_napth_Diels_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.005517 -0.001348 0.002484 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.380679914889E-02 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9999 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 0.000585417 0.000644944 -0.000269504 2 6 -0.000742285 0.000130869 0.000629947 3 6 -0.000710734 0.000284071 0.000587844 4 6 0.000240954 -0.000879178 -0.000124833 5 1 -0.000018094 -0.000000546 -0.000017766 6 1 0.000005705 -0.000012504 -0.000015886 7 1 0.000008031 0.000000145 -0.000006904 8 1 -0.000001998 0.000009977 -0.000028981 9 6 0.002221822 0.000534090 -0.000753516 10 6 0.001694613 -0.001420088 -0.001048962 11 6 -0.002665809 0.000086089 -0.000602153 12 6 -0.002919565 0.000258208 -0.001463453 13 1 0.000162675 -0.000059273 0.000446379 14 1 0.000029226 -0.000154410 0.000149132 15 1 0.000012653 0.000081979 0.000195817 16 1 0.000093342 0.000140508 0.000131408 17 16 0.000281966 -0.002582349 0.000246523 18 8 0.001971352 0.002999343 0.001839862 19 8 -0.000249268 -0.000061877 0.000105045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002999343 RMS 0.001000734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002950440 RMS 0.000756716 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09456 0.00811 0.00916 0.01039 0.01159 Eigenvalues --- 0.01536 0.01932 0.02263 0.02298 0.02478 Eigenvalues --- 0.02664 0.02784 0.03044 0.03322 0.04695 Eigenvalues --- 0.05431 0.06438 0.07622 0.08076 0.09147 Eigenvalues --- 0.10242 0.10919 0.10954 0.11153 0.11464 Eigenvalues --- 0.12869 0.14735 0.14937 0.15195 0.16568 Eigenvalues --- 0.22709 0.25558 0.25861 0.26251 0.26482 Eigenvalues --- 0.26587 0.27349 0.27523 0.28055 0.28352 Eigenvalues --- 0.32622 0.41352 0.41543 0.43815 0.46753 Eigenvalues --- 0.50023 0.62538 0.63530 0.66452 0.70906 Eigenvalues --- 1.13223 Eigenvectors required to have negative eigenvalues: R17 D27 R18 D25 R11 1 -0.74149 -0.26992 0.23589 -0.23502 0.18443 A28 R12 D32 R10 D26 1 -0.15999 0.15791 0.15539 -0.14038 0.12110 RFO step: Lambda0=2.488841465D-04 Lambda=-1.21944923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01360946 RMS(Int)= 0.00012307 Iteration 2 RMS(Cart)= 0.00019658 RMS(Int)= 0.00001351 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55979 0.00064 0.00000 -0.00032 -0.00032 2.55947 R2 2.73515 -0.00035 0.00000 0.00085 0.00085 2.73600 R3 2.06018 -0.00001 0.00000 -0.00005 -0.00005 2.06014 R4 2.05830 0.00001 0.00000 0.00005 0.00005 2.05835 R5 2.75999 -0.00055 0.00000 0.00066 0.00066 2.76065 R6 2.55960 0.00061 0.00000 -0.00032 -0.00032 2.55928 R7 2.06101 0.00000 0.00000 -0.00003 -0.00003 2.06099 R8 2.75531 -0.00059 0.00000 0.00092 0.00093 2.75624 R9 2.05525 0.00001 0.00000 0.00012 0.00012 2.05537 R10 2.75230 -0.00074 0.00000 0.00438 0.00438 2.75668 R11 2.59617 0.00224 0.00000 -0.00263 -0.00263 2.59354 R12 2.59395 0.00138 0.00000 -0.00297 -0.00297 2.59098 R13 2.05125 0.00017 0.00000 -0.00060 -0.00060 2.05066 R14 2.04607 0.00014 0.00000 -0.00025 -0.00025 2.04582 R15 2.04856 0.00010 0.00000 -0.00024 -0.00024 2.04831 R16 2.04837 0.00011 0.00000 -0.00029 -0.00029 2.04808 R17 3.87927 -0.00295 0.00000 0.03477 0.03477 3.91403 R18 2.75145 0.00243 0.00000 -0.00231 -0.00231 2.74914 R19 2.70099 0.00028 0.00000 -0.00207 -0.00207 2.69892 A1 2.10851 -0.00003 0.00000 0.00034 0.00034 2.10884 A2 2.12089 0.00001 0.00000 0.00007 0.00007 2.12096 A3 2.05379 0.00002 0.00000 -0.00040 -0.00040 2.05338 A4 2.11826 0.00008 0.00000 0.00016 0.00016 2.11842 A5 2.12225 -0.00019 0.00000 0.00006 0.00006 2.12232 A6 2.04247 0.00011 0.00000 -0.00020 -0.00020 2.04227 A7 2.11694 0.00015 0.00000 0.00032 0.00032 2.11726 A8 2.12368 -0.00032 0.00000 -0.00006 -0.00006 2.12362 A9 2.04251 0.00017 0.00000 -0.00025 -0.00026 2.04225 A10 2.09673 -0.00004 0.00000 0.00070 0.00070 2.09743 A11 2.05918 0.00003 0.00000 -0.00059 -0.00059 2.05859 A12 2.12727 0.00001 0.00000 -0.00011 -0.00011 2.12716 A13 2.05139 0.00014 0.00000 -0.00033 -0.00032 2.05107 A14 2.10222 0.00069 0.00000 0.00114 0.00113 2.10336 A15 2.12232 -0.00085 0.00000 -0.00042 -0.00043 2.12189 A16 2.06331 0.00044 0.00000 -0.00062 -0.00063 2.06268 A17 2.10175 0.00134 0.00000 0.00079 0.00078 2.10253 A18 2.10888 -0.00180 0.00000 0.00095 0.00093 2.10982 A19 2.14350 -0.00018 0.00000 0.00265 0.00260 2.14610 A20 2.12310 0.00000 0.00000 0.00263 0.00258 2.12567 A21 1.94581 0.00000 0.00000 0.00162 0.00156 1.94737 A22 2.16235 -0.00036 0.00000 0.00199 0.00195 2.16429 A23 2.12944 0.00051 0.00000 0.00165 0.00163 2.13107 A24 1.67154 -0.00214 0.00000 -0.00041 -0.00041 1.67113 A25 1.98004 -0.00008 0.00000 -0.00189 -0.00190 1.97814 A26 1.45508 0.00031 0.00000 -0.01659 -0.01658 1.43850 A27 1.72192 0.00158 0.00000 0.00586 0.00585 1.72777 A28 2.23819 -0.00008 0.00000 0.00645 0.00645 2.24464 A29 2.12698 -0.00263 0.00000 -0.00043 -0.00043 2.12655 D1 3.14074 -0.00015 0.00000 0.00119 0.00119 -3.14125 D2 -0.02268 -0.00005 0.00000 0.00235 0.00235 -0.02033 D3 0.00061 -0.00005 0.00000 0.00065 0.00065 0.00126 D4 3.12037 0.00004 0.00000 0.00181 0.00181 3.12218 D5 0.00349 0.00005 0.00000 0.00068 0.00069 0.00418 D6 -3.13538 0.00008 0.00000 0.00008 0.00008 -3.13529 D7 -3.13951 -0.00004 0.00000 0.00121 0.00121 -3.13830 D8 0.00481 -0.00001 0.00000 0.00061 0.00061 0.00541 D9 0.01447 -0.00006 0.00000 -0.00290 -0.00290 0.01157 D10 3.02902 -0.00031 0.00000 0.00043 0.00043 3.02945 D11 3.13514 0.00003 0.00000 -0.00179 -0.00179 3.13335 D12 -0.13350 -0.00022 0.00000 0.00154 0.00154 -0.13196 D13 -3.13078 0.00002 0.00000 -0.00186 -0.00186 -3.13265 D14 0.00798 -0.00001 0.00000 -0.00124 -0.00124 0.00674 D15 0.02362 0.00006 0.00000 -0.00306 -0.00306 0.02056 D16 -3.12080 0.00003 0.00000 -0.00243 -0.00243 -3.12324 D17 -0.03073 -0.00018 0.00000 0.00240 0.00239 -0.02834 D18 -3.02787 0.00012 0.00000 -0.00639 -0.00639 -3.03426 D19 3.12315 -0.00015 0.00000 0.00124 0.00124 3.12439 D20 0.12601 0.00016 0.00000 -0.00754 -0.00754 0.11847 D21 0.01154 0.00018 0.00000 0.00056 0.00056 0.01211 D22 3.00807 0.00014 0.00000 0.00937 0.00937 3.01744 D23 -3.00145 0.00031 0.00000 -0.00293 -0.00293 -3.00437 D24 -0.00492 0.00028 0.00000 0.00588 0.00588 0.00096 D25 2.74833 -0.00029 0.00000 0.01961 0.01962 2.76796 D26 0.03592 0.00023 0.00000 -0.00074 -0.00075 0.03518 D27 -0.52556 -0.00047 0.00000 0.02310 0.02311 -0.50245 D28 3.04522 0.00005 0.00000 0.00275 0.00274 3.04795 D29 -2.86314 -0.00005 0.00000 -0.01827 -0.01827 -2.88142 D30 0.10636 0.00042 0.00000 -0.00532 -0.00531 0.10105 D31 1.92120 0.00102 0.00000 0.00191 0.00191 1.92312 D32 0.42671 0.00007 0.00000 -0.02716 -0.02717 0.39954 D33 -2.88697 0.00054 0.00000 -0.01421 -0.01421 -2.90118 D34 -1.07213 0.00114 0.00000 -0.00698 -0.00698 -1.07911 D35 1.03038 -0.00059 0.00000 -0.02235 -0.02233 1.00805 D36 -1.12579 -0.00039 0.00000 -0.02365 -0.02369 -1.14948 D37 -3.09452 -0.00024 0.00000 -0.01944 -0.01943 -3.11395 D38 1.77450 -0.00002 0.00000 0.02897 0.02897 1.80347 Item Value Threshold Converged? Maximum Force 0.002950 0.000450 NO RMS Force 0.000757 0.000300 NO Maximum Displacement 0.073339 0.001800 NO RMS Displacement 0.013615 0.001200 NO Predicted change in Energy= 6.355730D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.741664 -1.106396 -0.446656 2 6 0 1.584448 -1.546926 0.102181 3 6 0 2.123148 1.216666 -0.096938 4 6 0 3.020390 0.310382 -0.552753 5 1 0 3.493784 -1.799617 -0.823817 6 1 0 1.365716 -2.610616 0.186751 7 1 0 2.310407 2.288259 -0.174989 8 1 0 3.961477 0.612161 -1.006928 9 6 0 0.585994 -0.620197 0.629828 10 6 0 0.872543 0.806791 0.531808 11 6 0 -0.633071 -1.080447 1.060700 12 6 0 -0.073585 1.739500 0.870598 13 1 0 -1.262693 -0.527726 1.750375 14 1 0 -0.879512 -2.134605 1.054145 15 1 0 -0.905949 1.544259 1.536884 16 1 0 0.027883 2.785425 0.605338 17 16 0 -1.971984 -0.183738 -0.640348 18 8 0 -1.449405 1.172117 -0.569935 19 8 0 -3.247613 -0.670082 -0.220812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354414 0.000000 3 C 2.429297 2.822639 0.000000 4 C 1.447828 2.437306 1.354312 0.000000 5 H 1.090179 2.137028 3.391897 2.179375 0.000000 6 H 2.134740 1.089234 3.911812 3.437592 2.491514 7 H 3.432706 3.913117 1.090628 2.135130 4.304891 8 H 2.180662 3.397359 2.138448 1.087654 2.463522 9 C 2.458073 1.460873 2.503018 2.861950 3.458231 10 C 2.848033 2.496272 1.458538 2.456815 3.937257 11 C 3.696165 2.460437 3.770093 4.229115 4.593424 12 C 4.214252 3.760338 2.456648 3.693371 5.303067 13 H 4.603986 3.444057 4.233130 4.934737 5.555920 14 H 4.052473 2.706049 4.644565 4.875379 4.771235 15 H 4.926001 4.220886 3.457184 4.615753 6.009332 16 H 4.859792 4.630911 2.710043 4.052421 5.922632 17 S 4.807005 3.880443 4.361942 5.017532 5.702574 18 O 4.771990 4.129068 3.604005 4.552138 5.773282 19 O 6.009395 4.921585 5.693878 6.352902 6.861917 6 7 8 9 10 6 H 0.000000 7 H 5.002227 0.000000 8 H 4.306871 2.495488 0.000000 9 C 2.183129 3.475693 3.948615 0.000000 10 C 3.470008 2.182146 3.456458 1.458771 0.000000 11 C 2.664649 4.641031 5.315062 1.372443 2.471492 12 C 4.632791 2.660415 4.591049 2.461947 1.371089 13 H 3.700255 4.940024 6.016146 2.163752 2.797334 14 H 2.453571 5.589998 5.935312 2.149695 3.463286 15 H 4.924054 3.718735 5.570604 2.780920 2.171882 16 H 5.575148 2.462925 4.774478 3.451137 2.152638 17 S 4.208809 4.966508 5.997816 2.889133 3.232095 18 O 4.775621 3.941820 5.457304 2.965581 2.595910 19 O 5.021414 6.296465 7.364313 3.927165 4.441090 11 12 13 14 15 11 C 0.000000 12 C 2.881192 0.000000 13 H 1.085162 2.707083 0.000000 14 H 1.082601 3.961300 1.792658 0.000000 15 H 2.681473 1.083921 2.113284 3.710496 0.000000 16 H 3.948314 1.083798 3.735461 5.023096 1.811164 17 S 2.343146 3.096081 2.517335 2.805473 2.977036 18 O 2.898174 2.071217 2.882389 3.727844 2.207379 19 O 2.940494 4.131793 2.801026 3.062392 3.670993 16 17 18 19 16 H 0.000000 17 S 3.790400 0.000000 18 O 2.483226 1.454781 0.000000 19 O 4.832383 1.428205 2.597909 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 2.721841 -1.135271 -0.451436 2 6 0 1.567537 -1.554827 0.119521 3 6 0 2.129783 1.199478 -0.135369 4 6 0 3.012587 0.276651 -0.586155 5 1 0 3.462549 -1.842286 -0.825564 6 1 0 1.339844 -2.614692 0.225697 7 1 0 2.326165 2.267664 -0.234776 8 1 0 3.950673 0.561246 -1.057314 9 6 0 0.584634 -0.609311 0.643020 10 6 0 0.883401 0.812885 0.516098 11 6 0 -0.633188 -1.050068 1.097161 12 6 0 -0.049512 1.760539 0.850026 13 1 0 -1.248795 -0.479194 1.784699 14 1 0 -0.889648 -2.101743 1.112409 15 1 0 -0.875201 1.585152 1.529997 16 1 0 0.058482 2.800589 0.564979 17 16 0 -1.984944 -0.170605 -0.602733 18 8 0 -1.448722 1.181161 -0.562941 19 8 0 -3.259713 -0.637101 -0.158757 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0195842 0.6906958 0.5919625 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 337.4077249312 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_TS_napth_Diels_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001224 -0.000792 0.000125 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372930155078E-02 A.U. after 15 cycles NFock= 14 Conv=0.66D-08 -V/T= 0.9999 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 0.000084372 0.000114420 -0.000034477 2 6 -0.000109398 0.000045467 0.000147934 3 6 -0.000117112 -0.000019893 0.000130930 4 6 0.000020869 -0.000157366 -0.000007755 5 1 -0.000006952 0.000000612 -0.000001766 6 1 -0.000000452 0.000000007 -0.000007818 7 1 -0.000000810 -0.000003947 -0.000008674 8 1 -0.000001057 0.000003247 -0.000002180 9 6 0.000301701 0.000220680 -0.000191654 10 6 0.000383816 -0.000302894 -0.000174875 11 6 -0.000598601 0.000027938 -0.000198406 12 6 -0.000685233 0.000037369 -0.000443905 13 1 0.000088840 -0.000023844 0.000153170 14 1 0.000021137 -0.000029873 0.000015682 15 1 0.000062641 0.000020686 0.000122118 16 1 0.000053359 0.000031264 0.000006056 17 16 0.000270162 -0.000375232 -0.000107898 18 8 0.000248412 0.000429641 0.000521788 19 8 -0.000015695 -0.000018281 0.000081730 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685233 RMS 0.000206665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000723502 RMS 0.000202910 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07758 0.00590 0.00863 0.00918 0.01154 Eigenvalues --- 0.01533 0.01880 0.02253 0.02292 0.02465 Eigenvalues --- 0.02630 0.02774 0.03044 0.03305 0.04658 Eigenvalues --- 0.05434 0.06440 0.07620 0.08054 0.09149 Eigenvalues --- 0.10241 0.10919 0.10954 0.11153 0.11464 Eigenvalues --- 0.12864 0.14734 0.14937 0.15194 0.16569 Eigenvalues --- 0.22715 0.25496 0.25856 0.26252 0.26475 Eigenvalues --- 0.26572 0.27349 0.27522 0.28054 0.28323 Eigenvalues --- 0.32634 0.41350 0.41543 0.43814 0.46754 Eigenvalues --- 0.50026 0.62538 0.63529 0.66452 0.70903 Eigenvalues --- 1.13294 Eigenvectors required to have negative eigenvalues: R17 D27 R18 D25 R11 1 -0.75441 -0.26414 0.23453 -0.22664 0.18016 A28 R12 R10 D32 D26 1 -0.16095 0.15459 -0.13909 0.13848 0.13261 RFO step: Lambda0=1.526836890D-05 Lambda=-1.03482728D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00550762 RMS(Int)= 0.00002852 Iteration 2 RMS(Cart)= 0.00005467 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55947 0.00009 0.00000 -0.00027 -0.00027 2.55920 R2 2.73600 -0.00007 0.00000 0.00029 0.00029 2.73629 R3 2.06014 0.00000 0.00000 -0.00003 -0.00003 2.06011 R4 2.05835 0.00000 0.00000 0.00004 0.00004 2.05839 R5 2.76065 -0.00013 0.00000 0.00036 0.00036 2.76101 R6 2.55928 0.00008 0.00000 -0.00024 -0.00024 2.55904 R7 2.06099 0.00000 0.00000 0.00002 0.00002 2.06101 R8 2.75624 -0.00015 0.00000 0.00030 0.00030 2.75653 R9 2.05537 0.00000 0.00000 0.00003 0.00003 2.05540 R10 2.75668 -0.00024 0.00000 0.00106 0.00106 2.75774 R11 2.59354 0.00043 0.00000 -0.00097 -0.00097 2.59257 R12 2.59098 0.00018 0.00000 -0.00095 -0.00095 2.59004 R13 2.05066 0.00003 0.00000 -0.00012 -0.00012 2.05053 R14 2.04582 0.00002 0.00000 0.00001 0.00001 2.04583 R15 2.04831 0.00002 0.00000 -0.00008 -0.00008 2.04824 R16 2.04808 0.00003 0.00000 -0.00002 -0.00002 2.04806 R17 3.91403 -0.00069 0.00000 0.01143 0.01143 3.92546 R18 2.74914 0.00028 0.00000 -0.00156 -0.00156 2.74758 R19 2.69892 0.00004 0.00000 -0.00056 -0.00056 2.69836 A1 2.10884 -0.00001 0.00000 -0.00006 -0.00006 2.10878 A2 2.12096 0.00000 0.00000 0.00012 0.00012 2.12108 A3 2.05338 0.00001 0.00000 -0.00007 -0.00007 2.05332 A4 2.11842 0.00002 0.00000 0.00002 0.00002 2.11844 A5 2.12232 -0.00004 0.00000 0.00015 0.00015 2.12247 A6 2.04227 0.00002 0.00000 -0.00016 -0.00016 2.04210 A7 2.11726 0.00004 0.00000 0.00000 0.00000 2.11726 A8 2.12362 -0.00009 0.00000 0.00020 0.00021 2.12383 A9 2.04225 0.00005 0.00000 -0.00020 -0.00020 2.04205 A10 2.09743 -0.00001 0.00000 0.00016 0.00016 2.09759 A11 2.05859 0.00001 0.00000 -0.00016 -0.00016 2.05844 A12 2.12716 0.00000 0.00000 -0.00001 -0.00001 2.12715 A13 2.05107 0.00001 0.00000 -0.00007 -0.00007 2.05100 A14 2.10336 0.00013 0.00000 -0.00028 -0.00028 2.10308 A15 2.12189 -0.00015 0.00000 0.00056 0.00056 2.12245 A16 2.06268 0.00013 0.00000 -0.00039 -0.00039 2.06229 A17 2.10253 0.00050 0.00000 0.00044 0.00044 2.10297 A18 2.10982 -0.00064 0.00000 0.00032 0.00032 2.11014 A19 2.14610 -0.00007 0.00000 0.00046 0.00046 2.14655 A20 2.12567 -0.00001 0.00000 0.00061 0.00061 2.12628 A21 1.94737 0.00003 0.00000 0.00055 0.00055 1.94792 A22 2.16429 -0.00022 0.00000 0.00031 0.00031 2.16460 A23 2.13107 0.00023 0.00000 0.00003 0.00003 2.13109 A24 1.67113 -0.00072 0.00000 0.00086 0.00086 1.67199 A25 1.97814 0.00001 0.00000 0.00001 0.00001 1.97815 A26 1.43850 0.00020 0.00000 -0.00499 -0.00499 1.43351 A27 1.72777 0.00047 0.00000 0.00165 0.00165 1.72942 A28 2.24464 -0.00003 0.00000 0.00214 0.00214 2.24678 A29 2.12655 -0.00072 0.00000 0.00130 0.00130 2.12785 D1 -3.14125 -0.00003 0.00000 0.00000 0.00000 -3.14125 D2 -0.02033 -0.00002 0.00000 0.00030 0.00030 -0.02003 D3 0.00126 -0.00001 0.00000 -0.00007 -0.00007 0.00119 D4 3.12218 0.00001 0.00000 0.00023 0.00023 3.12240 D5 0.00418 0.00001 0.00000 0.00050 0.00050 0.00468 D6 -3.13529 0.00002 0.00000 0.00035 0.00035 -3.13495 D7 -3.13830 -0.00001 0.00000 0.00057 0.00057 -3.13773 D8 0.00541 0.00000 0.00000 0.00042 0.00042 0.00583 D9 0.01157 -0.00001 0.00000 -0.00120 -0.00120 0.01038 D10 3.02945 -0.00005 0.00000 0.00076 0.00076 3.03020 D11 3.13335 0.00000 0.00000 -0.00091 -0.00091 3.13244 D12 -0.13196 -0.00004 0.00000 0.00104 0.00104 -0.13092 D13 -3.13265 0.00002 0.00000 -0.00017 -0.00017 -3.13281 D14 0.00674 0.00001 0.00000 0.00000 0.00000 0.00674 D15 0.02056 0.00003 0.00000 -0.00035 -0.00035 0.02022 D16 -3.12324 0.00001 0.00000 -0.00018 -0.00018 -3.12342 D17 -0.02834 -0.00006 0.00000 -0.00056 -0.00056 -0.02890 D18 -3.03426 0.00005 0.00000 -0.00366 -0.00366 -3.03792 D19 3.12439 -0.00005 0.00000 -0.00074 -0.00074 3.12366 D20 0.11847 0.00006 0.00000 -0.00383 -0.00383 0.11464 D21 0.01211 0.00005 0.00000 0.00130 0.00130 0.01340 D22 3.01744 0.00003 0.00000 0.00441 0.00441 3.02185 D23 -3.00437 0.00007 0.00000 -0.00061 -0.00061 -3.00499 D24 0.00096 0.00005 0.00000 0.00251 0.00250 0.00346 D25 2.76796 -0.00014 0.00000 0.00386 0.00386 2.77181 D26 0.03518 0.00004 0.00000 -0.00123 -0.00123 0.03394 D27 -0.50245 -0.00016 0.00000 0.00584 0.00584 -0.49661 D28 3.04795 0.00001 0.00000 0.00075 0.00075 3.04870 D29 -2.88142 0.00000 0.00000 -0.00255 -0.00255 -2.88397 D30 0.10105 0.00012 0.00000 0.00029 0.00029 0.10134 D31 1.92312 0.00025 0.00000 0.00288 0.00288 1.92600 D32 0.39954 0.00005 0.00000 -0.00568 -0.00568 0.39386 D33 -2.90118 0.00017 0.00000 -0.00283 -0.00283 -2.90401 D34 -1.07911 0.00030 0.00000 -0.00024 -0.00024 -1.07936 D35 1.00805 -0.00035 0.00000 -0.01404 -0.01404 0.99401 D36 -1.14948 -0.00020 0.00000 -0.01411 -0.01411 -1.16359 D37 -3.11395 -0.00020 0.00000 -0.01341 -0.01341 -3.12736 D38 1.80347 -0.00015 0.00000 0.01369 0.01369 1.81716 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.028154 0.001800 NO RMS Displacement 0.005506 0.001200 NO Predicted change in Energy= 2.461563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740583 -1.107148 -0.446880 2 6 0 1.583849 -1.546834 0.103297 3 6 0 2.123123 1.216574 -0.098739 4 6 0 3.019422 0.309632 -0.554720 5 1 0 3.492382 -1.800796 -0.823849 6 1 0 1.364984 -2.610408 0.189213 7 1 0 2.310673 2.288036 -0.178007 8 1 0 3.960095 0.610663 -1.010292 9 6 0 0.585550 -0.619396 0.630514 10 6 0 0.872803 0.807974 0.531765 11 6 0 -0.632284 -1.079493 1.063386 12 6 0 -0.070590 1.741206 0.874693 13 1 0 -1.263327 -0.524798 1.750068 14 1 0 -0.879089 -2.133576 1.058089 15 1 0 -0.903241 1.545519 1.540424 16 1 0 0.032029 2.787538 0.611530 17 16 0 -1.971020 -0.182491 -0.645285 18 8 0 -1.458043 1.175539 -0.564066 19 8 0 -3.244257 -0.682532 -0.235710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354272 0.000000 3 C 2.429433 2.822775 0.000000 4 C 1.447980 2.437278 1.354184 0.000000 5 H 1.090162 2.136959 3.391928 2.179456 0.000000 6 H 2.134639 1.089254 3.911967 3.437621 2.491504 7 H 3.432840 3.913264 1.090637 2.135022 4.304892 8 H 2.180714 3.397266 2.138345 1.087672 2.463463 9 C 2.458221 1.461061 2.503344 2.862098 3.458403 10 C 2.848516 2.496857 1.458695 2.456984 3.937711 11 C 3.695660 2.459965 3.770242 4.228817 4.592908 12 C 4.214543 3.760775 2.456662 3.693346 5.303357 13 H 4.604022 3.444246 4.233026 4.934599 5.556077 14 H 4.052224 2.705912 4.644894 4.875327 4.770974 15 H 4.925797 4.220616 3.457447 4.615661 6.009086 16 H 4.860563 4.631763 2.710181 4.052737 5.923442 17 S 4.805576 3.880581 4.360975 5.015466 5.700838 18 O 4.780466 4.136399 3.611504 4.560436 5.782107 19 O 6.003599 4.916559 5.695097 6.349790 6.854103 6 7 8 9 10 6 H 0.000000 7 H 5.002393 0.000000 8 H 4.306822 2.495369 0.000000 9 C 2.183207 3.476050 3.948777 0.000000 10 C 3.470580 2.182162 3.456623 1.459333 0.000000 11 C 2.664012 4.641369 5.314763 1.371928 2.471930 12 C 4.633282 2.660379 4.591047 2.462232 1.370588 13 H 3.700548 4.939939 6.016062 2.163492 2.797069 14 H 2.453197 5.590454 5.935213 2.149588 3.463937 15 H 4.923652 3.719352 5.570650 2.780520 2.171565 16 H 5.576105 2.462741 4.774808 3.451659 2.152193 17 S 4.209524 4.965355 5.995035 2.890432 3.233233 18 O 4.782291 3.948406 5.465749 2.970705 2.601690 19 O 5.014217 6.299592 7.360368 3.927054 4.445313 11 12 13 14 15 11 C 0.000000 12 C 2.882264 0.000000 13 H 1.085096 2.706229 0.000000 14 H 1.082605 3.962479 1.792942 0.000000 15 H 2.681729 1.083881 2.111830 3.710656 0.000000 16 H 3.949609 1.083788 3.734406 5.024631 1.811128 17 S 2.348698 3.102028 2.521055 2.810788 2.983873 18 O 2.900974 2.077266 2.878242 3.730526 2.207616 19 O 2.944085 4.144835 2.809320 3.061612 3.687712 16 17 18 19 16 H 0.000000 17 S 3.796427 0.000000 18 O 2.490157 1.453956 0.000000 19 O 4.846984 1.427909 2.598231 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 2.719500 -1.138730 -0.451502 2 6 0 1.566216 -1.555212 0.123417 3 6 0 2.130634 1.197816 -0.141777 4 6 0 3.011170 0.272618 -0.591754 5 1 0 3.458836 -1.847598 -0.824789 6 1 0 1.337790 -2.614510 0.233796 7 1 0 2.327924 2.265460 -0.245235 8 1 0 3.948348 0.554629 -1.066302 9 6 0 0.584906 -0.607031 0.645608 10 6 0 0.885224 0.814999 0.514115 11 6 0 -0.631327 -1.045629 1.104516 12 6 0 -0.043723 1.764708 0.851194 13 1 0 -1.246979 -0.470737 1.788552 14 1 0 -0.888876 -2.096974 1.123905 15 1 0 -0.868868 1.591095 1.532217 16 1 0 0.065806 2.804431 0.565581 17 16 0 -1.984793 -0.169104 -0.603177 18 8 0 -1.456957 1.184853 -0.556488 19 8 0 -3.257154 -0.647524 -0.165987 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0130226 0.6905598 0.5917931 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 337.3163202249 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_TS_napth_Diels_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000805 -0.000290 0.000089 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372729157272E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 0.9999 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 0.000004353 0.000001209 -0.000000722 2 6 -0.000001660 -0.000007983 0.000002199 3 6 -0.000009453 -0.000000659 -0.000005940 4 6 0.000005465 -0.000002657 -0.000000547 5 1 -0.000000444 0.000000100 0.000000756 6 1 -0.000000011 0.000000084 -0.000001344 7 1 0.000000551 -0.000000684 -0.000000015 8 1 0.000000617 0.000000209 0.000002032 9 6 -0.000033775 0.000008003 0.000001292 10 6 0.000020268 -0.000009079 0.000038024 11 6 -0.000056589 0.000007563 0.000000920 12 6 -0.000024213 -0.000001992 -0.000095578 13 1 0.000018079 -0.000008161 0.000012570 14 1 0.000000537 0.000011006 -0.000011777 15 1 0.000015627 -0.000002895 0.000022593 16 1 0.000001478 0.000001108 0.000000218 17 16 0.000036038 -0.000049074 -0.000083715 18 8 -0.000022537 0.000056992 0.000084178 19 8 0.000045668 -0.000003091 0.000034857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095578 RMS 0.000027415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000145245 RMS 0.000042143 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07905 0.00381 0.00846 0.00923 0.01154 Eigenvalues --- 0.01543 0.01889 0.02258 0.02291 0.02466 Eigenvalues --- 0.02628 0.02778 0.03044 0.03313 0.04674 Eigenvalues --- 0.05434 0.06439 0.07624 0.08037 0.09142 Eigenvalues --- 0.10240 0.10919 0.10954 0.11153 0.11464 Eigenvalues --- 0.12873 0.14735 0.14937 0.15194 0.16567 Eigenvalues --- 0.22697 0.25476 0.25853 0.26251 0.26461 Eigenvalues --- 0.26568 0.27349 0.27523 0.28054 0.28302 Eigenvalues --- 0.32567 0.41350 0.41543 0.43801 0.46731 Eigenvalues --- 0.50018 0.62538 0.63530 0.66447 0.70898 Eigenvalues --- 1.13270 Eigenvectors required to have negative eigenvalues: R17 D27 R18 D25 R11 1 -0.74829 -0.26441 0.23658 -0.23065 0.18302 A28 R12 R10 D32 D26 1 -0.16205 0.15687 -0.14080 0.13169 0.13163 RFO step: Lambda0=9.887625665D-08 Lambda=-1.04215499D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220493 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00001123 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 2.55920 0.00001 0.00000 -0.00001 -0.00001 2.55919 R2 2.73629 0.00001 0.00000 0.00002 0.00002 2.73631 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06010 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76101 0.00000 0.00000 0.00005 0.00005 2.76106 R6 2.55904 0.00001 0.00000 -0.00001 -0.00001 2.55903 R7 2.06101 0.00000 0.00000 0.00001 0.00001 2.06101 R8 2.75653 -0.00001 0.00000 0.00001 0.00001 2.75655 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.75774 -0.00001 0.00000 0.00010 0.00010 2.75784 R11 2.59257 0.00003 0.00000 -0.00013 -0.00013 2.59244 R12 2.59004 -0.00004 0.00000 -0.00009 -0.00009 2.58995 R13 2.05053 -0.00001 0.00000 -0.00003 -0.00003 2.05051 R14 2.04583 -0.00001 0.00000 -0.00002 -0.00002 2.04580 R15 2.04824 0.00000 0.00000 0.00006 0.00006 2.04830 R16 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R17 3.92546 -0.00007 0.00000 0.00109 0.00109 3.92655 R18 2.74758 0.00002 0.00000 0.00005 0.00005 2.74763 R19 2.69836 -0.00003 0.00000 -0.00012 -0.00012 2.69824 A1 2.10878 0.00001 0.00000 -0.00001 -0.00001 2.10877 A2 2.12108 0.00000 0.00000 0.00001 0.00001 2.12110 A3 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 A4 2.11844 0.00000 0.00000 0.00002 0.00002 2.11846 A5 2.12247 -0.00001 0.00000 0.00000 0.00000 2.12247 A6 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04209 A7 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A8 2.12383 -0.00002 0.00000 0.00004 0.00004 2.12387 A9 2.04205 0.00001 0.00000 -0.00002 -0.00002 2.04202 A10 2.09759 0.00000 0.00000 0.00001 0.00001 2.09761 A11 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05842 A12 2.12715 0.00000 0.00000 0.00000 0.00000 2.12715 A13 2.05100 -0.00001 0.00000 0.00003 0.00003 2.05102 A14 2.10308 0.00003 0.00000 -0.00003 -0.00003 2.10305 A15 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A16 2.06229 0.00004 0.00000 -0.00008 -0.00008 2.06221 A17 2.10297 0.00011 0.00000 0.00004 0.00004 2.10301 A18 2.11014 -0.00015 0.00000 0.00008 0.00008 2.11022 A19 2.14655 -0.00001 0.00000 0.00005 0.00005 2.14660 A20 2.12628 0.00000 0.00000 0.00013 0.00013 2.12641 A21 1.94792 0.00001 0.00000 0.00016 0.00016 1.94807 A22 2.16460 -0.00009 0.00000 -0.00003 -0.00003 2.16457 A23 2.13109 0.00009 0.00000 0.00003 0.00003 2.13112 A24 1.67199 -0.00013 0.00000 0.00103 0.00103 1.67302 A25 1.97815 0.00000 0.00000 0.00001 0.00001 1.97816 A26 1.43351 0.00005 0.00000 -0.00132 -0.00132 1.43219 A27 1.72942 0.00006 0.00000 0.00018 0.00018 1.72960 A28 2.24678 0.00001 0.00000 0.00035 0.00035 2.24713 A29 2.12785 -0.00014 0.00000 0.00048 0.00048 2.12833 D1 -3.14125 0.00000 0.00000 -0.00008 -0.00008 -3.14133 D2 -0.02003 -0.00001 0.00000 -0.00004 -0.00004 -0.02007 D3 0.00119 0.00000 0.00000 -0.00005 -0.00005 0.00114 D4 3.12240 0.00000 0.00000 0.00000 0.00000 3.12240 D5 0.00468 0.00000 0.00000 0.00027 0.00027 0.00495 D6 -3.13495 0.00000 0.00000 0.00027 0.00027 -3.13468 D7 -3.13773 0.00000 0.00000 0.00023 0.00023 -3.13749 D8 0.00583 0.00000 0.00000 0.00023 0.00023 0.00607 D9 0.01038 0.00000 0.00000 -0.00053 -0.00053 0.00984 D10 3.03020 0.00000 0.00000 -0.00045 -0.00045 3.02975 D11 3.13244 0.00000 0.00000 -0.00049 -0.00049 3.13195 D12 -0.13092 0.00000 0.00000 -0.00041 -0.00041 -0.13133 D13 -3.13281 0.00001 0.00000 0.00001 0.00001 -3.13281 D14 0.00674 0.00000 0.00000 0.00000 0.00000 0.00674 D15 0.02022 0.00001 0.00000 0.00011 0.00011 0.02032 D16 -3.12342 0.00000 0.00000 0.00010 0.00010 -3.12331 D17 -0.02890 -0.00001 0.00000 -0.00068 -0.00068 -0.02958 D18 -3.03792 0.00002 0.00000 -0.00105 -0.00105 -3.03897 D19 3.12366 -0.00001 0.00000 -0.00058 -0.00058 3.12308 D20 0.11464 0.00002 0.00000 -0.00095 -0.00095 0.11369 D21 0.01340 0.00000 0.00000 0.00086 0.00086 0.01427 D22 3.02185 0.00000 0.00000 0.00123 0.00123 3.02309 D23 -3.00499 0.00001 0.00000 0.00079 0.00079 -3.00420 D24 0.00346 0.00000 0.00000 0.00116 0.00116 0.00462 D25 2.77181 -0.00002 0.00000 0.00096 0.00096 2.77277 D26 0.03394 -0.00001 0.00000 -0.00013 -0.00013 0.03382 D27 -0.49661 -0.00002 0.00000 0.00104 0.00104 -0.49557 D28 3.04870 -0.00001 0.00000 -0.00004 -0.00004 3.04866 D29 -2.88397 -0.00001 0.00000 -0.00029 -0.00029 -2.88426 D30 0.10134 0.00001 0.00000 -0.00030 -0.00030 0.10104 D31 1.92600 0.00002 0.00000 0.00062 0.00062 1.92662 D32 0.39386 0.00001 0.00000 -0.00066 -0.00066 0.39320 D33 -2.90401 0.00002 0.00000 -0.00067 -0.00067 -2.90468 D34 -1.07936 0.00003 0.00000 0.00025 0.00025 -1.07911 D35 0.99401 -0.00014 0.00000 -0.00675 -0.00675 0.98726 D36 -1.16359 -0.00007 0.00000 -0.00658 -0.00657 -1.17017 D37 -3.12736 -0.00007 0.00000 -0.00641 -0.00641 -3.13377 D38 1.81716 -0.00010 0.00000 0.00562 0.00562 1.82277 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.010147 0.001800 NO RMS Displacement 0.002205 0.001200 NO Predicted change in Energy=-4.716417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740169 -1.107459 -0.446839 2 6 0 1.583604 -1.546863 0.103900 3 6 0 2.122856 1.216451 -0.099579 4 6 0 3.018922 0.309283 -0.555561 5 1 0 3.491881 -1.801287 -0.823647 6 1 0 1.364743 -2.610390 0.190427 7 1 0 2.310369 2.287873 -0.179521 8 1 0 3.959348 0.610086 -1.011792 9 6 0 0.585424 -0.619135 0.630905 10 6 0 0.872913 0.808224 0.531932 11 6 0 -0.632412 -1.078960 1.063849 12 6 0 -0.069759 1.741705 0.875981 13 1 0 -1.263807 -0.523688 1.749717 14 1 0 -0.879517 -2.132961 1.058729 15 1 0 -0.902049 1.546042 1.542222 16 1 0 0.033154 2.788126 0.613292 17 16 0 -1.969564 -0.181819 -0.646921 18 8 0 -1.460969 1.177572 -0.560583 19 8 0 -3.241664 -0.687590 -0.241080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354265 0.000000 3 C 2.429449 2.822783 0.000000 4 C 1.447992 2.437274 1.354181 0.000000 5 H 1.090161 2.136959 3.391938 2.179464 0.000000 6 H 2.134645 1.089255 3.911976 3.437630 2.491528 7 H 3.432851 3.913274 1.090640 2.135011 4.304892 8 H 2.180718 3.397257 2.138343 1.087672 2.463461 9 C 2.458236 1.461088 2.503335 2.862093 3.458424 10 C 2.848593 2.496944 1.458703 2.457018 3.937783 11 C 3.695577 2.459910 3.770143 4.228705 4.592840 12 C 4.214652 3.760904 2.456659 3.693386 5.303471 13 H 4.604072 3.444321 4.232903 4.934563 5.556170 14 H 4.052224 2.705951 4.644834 4.875275 4.771002 15 H 4.925768 4.220581 3.457484 4.615656 6.009040 16 H 4.860801 4.632008 2.710203 4.052861 5.923705 17 S 4.804001 3.879701 4.359202 5.013433 5.699235 18 O 4.783709 4.139264 3.613563 4.563263 5.785631 19 O 6.000080 4.913305 5.694161 6.347250 6.849841 6 7 8 9 10 6 H 0.000000 7 H 5.002405 0.000000 8 H 4.306829 2.495351 0.000000 9 C 2.183221 3.476050 3.948772 0.000000 10 C 3.470655 2.182156 3.456649 1.459384 0.000000 11 C 2.663976 4.641281 5.314642 1.371861 2.471923 12 C 4.633413 2.660337 4.591073 2.462295 1.370543 13 H 3.700673 4.939794 6.016039 2.163447 2.796885 14 H 2.453281 5.590385 5.935147 2.149593 3.463971 15 H 4.923578 3.719454 5.570653 2.780479 2.171532 16 H 5.576371 2.462623 4.774908 3.451773 2.152167 17 S 4.209122 4.963433 5.992682 2.889991 3.232577 18 O 4.785115 3.949805 5.468589 2.972461 2.603270 19 O 5.010223 6.299384 7.357481 3.925767 4.445757 11 12 13 14 15 11 C 0.000000 12 C 2.882365 0.000000 13 H 1.085082 2.705767 0.000000 14 H 1.082592 3.962593 1.793015 0.000000 15 H 2.681825 1.083913 2.111328 3.710706 0.000000 16 H 3.949726 1.083786 3.733856 5.024786 1.811157 17 S 2.349377 3.102972 2.521674 2.811477 2.986208 18 O 2.901245 2.077842 2.875873 3.730937 2.206796 19 O 2.943502 4.148528 2.811059 3.059140 3.693653 16 17 18 19 16 H 0.000000 17 S 3.797313 0.000000 18 O 2.490836 1.453983 0.000000 19 O 4.851287 1.427848 2.598420 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 2.718511 -1.139882 -0.451124 2 6 0 1.565560 -1.555313 0.125204 3 6 0 2.130350 1.197234 -0.144236 4 6 0 3.010292 0.271224 -0.593695 5 1 0 3.457475 -1.849414 -0.823879 6 1 0 1.336991 -2.614404 0.237276 7 1 0 2.327752 2.264689 -0.249445 8 1 0 3.947074 0.552374 -1.069536 9 6 0 0.584760 -0.606174 0.646685 10 6 0 0.885528 0.815658 0.513511 11 6 0 -0.631368 -1.043838 1.106559 12 6 0 -0.042363 1.766123 0.851182 13 1 0 -1.246992 -0.467624 1.789485 14 1 0 -0.889405 -2.095025 1.127217 15 1 0 -0.866897 1.593335 1.533204 16 1 0 0.067549 2.805653 0.565018 17 16 0 -1.983804 -0.168575 -0.603529 18 8 0 -1.459985 1.186839 -0.553170 19 8 0 -3.255055 -0.652163 -0.169005 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0107234 0.6908405 0.5919294 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 337.3068301513 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_TS_napth_Diels_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000284 -0.000050 -0.000008 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372770278182E-02 A.U. after 13 cycles NFock= 12 Conv=0.56D-08 -V/T= 0.9999 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 -0.000017130 -0.000020095 0.000007619 2 6 0.000025195 -0.000007337 -0.000014788 3 6 0.000022136 -0.000000968 -0.000015947 4 6 -0.000006491 0.000026732 0.000001702 5 1 0.000000035 -0.000000377 0.000000615 6 1 0.000000183 0.000000225 -0.000000467 7 1 0.000001262 -0.000000296 0.000001426 8 1 0.000000493 0.000000249 0.000002218 9 6 -0.000081062 -0.000033179 0.000024648 10 6 -0.000040853 0.000055514 0.000044355 11 6 0.000048871 0.000016173 0.000001603 12 6 0.000059108 -0.000017879 -0.000000314 13 1 0.000004589 -0.000010800 -0.000000370 14 1 -0.000003312 0.000007720 -0.000008551 15 1 0.000015375 -0.000005739 0.000010776 16 1 -0.000013225 -0.000006315 -0.000012396 17 16 -0.000001062 0.000091216 -0.000025118 18 8 -0.000040942 -0.000095968 -0.000032474 19 8 0.000026832 0.000001125 0.000015461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095968 RMS 0.000028877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000094774 RMS 0.000017560 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08674 0.00605 0.00845 0.00936 0.01156 Eigenvalues --- 0.01575 0.01906 0.02262 0.02295 0.02472 Eigenvalues --- 0.02638 0.02777 0.03044 0.03312 0.04705 Eigenvalues --- 0.05418 0.06437 0.07632 0.08043 0.09105 Eigenvalues --- 0.10240 0.10919 0.10954 0.11153 0.11463 Eigenvalues --- 0.12844 0.14732 0.14937 0.15193 0.16565 Eigenvalues --- 0.22668 0.25514 0.25854 0.26251 0.26458 Eigenvalues --- 0.26574 0.27350 0.27523 0.28054 0.28314 Eigenvalues --- 0.32479 0.41357 0.41542 0.43788 0.46722 Eigenvalues --- 0.50007 0.62538 0.63528 0.66449 0.70896 Eigenvalues --- 1.13244 Eigenvectors required to have negative eigenvalues: R17 D27 R18 D25 R11 1 -0.74091 -0.27014 0.24025 -0.23795 0.18555 A28 R12 R10 D32 D26 1 -0.16432 0.15861 -0.14152 0.13698 0.12604 RFO step: Lambda0=9.782442613D-08 Lambda=-2.15193490D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063666 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55919 -0.00001 0.00000 -0.00002 -0.00002 2.55917 R2 2.73631 0.00002 0.00000 0.00002 0.00002 2.73633 R3 2.06010 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76106 0.00002 0.00000 0.00003 0.00003 2.76109 R6 2.55903 -0.00002 0.00000 -0.00002 -0.00002 2.55902 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75655 0.00002 0.00000 0.00002 0.00002 2.75657 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.75784 0.00003 0.00000 -0.00001 -0.00001 2.75782 R11 2.59244 -0.00005 0.00000 -0.00002 -0.00002 2.59242 R12 2.58995 -0.00007 0.00000 -0.00001 -0.00001 2.58994 R13 2.05051 -0.00001 0.00000 -0.00002 -0.00002 2.05049 R14 2.04580 -0.00001 0.00000 0.00001 0.00001 2.04581 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 2.04806 0.00000 0.00000 0.00000 0.00000 2.04806 R17 3.92655 0.00004 0.00000 -0.00060 -0.00060 3.92596 R18 2.74763 -0.00009 0.00000 -0.00010 -0.00010 2.74753 R19 2.69824 -0.00002 0.00000 0.00003 0.00003 2.69828 A1 2.10877 0.00001 0.00000 0.00001 0.00001 2.10878 A2 2.12110 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 0.00000 2.05331 A4 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A5 2.12247 0.00000 0.00000 0.00002 0.00002 2.12249 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A8 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A9 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A10 2.09761 0.00000 0.00000 -0.00002 -0.00002 2.09759 A11 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 A12 2.12715 0.00000 0.00000 0.00001 0.00001 2.12717 A13 2.05102 -0.00001 0.00000 -0.00004 -0.00004 2.05098 A14 2.10305 0.00000 0.00000 -0.00003 -0.00003 2.10302 A15 2.12246 0.00002 0.00000 0.00007 0.00007 2.12253 A16 2.06221 0.00000 0.00000 0.00003 0.00003 2.06225 A17 2.10301 0.00000 0.00000 -0.00003 -0.00003 2.10298 A18 2.11022 0.00000 0.00000 -0.00004 -0.00004 2.11018 A19 2.14660 0.00001 0.00000 0.00003 0.00003 2.14663 A20 2.12641 0.00000 0.00000 -0.00006 -0.00006 2.12635 A21 1.94807 0.00000 0.00000 -0.00010 -0.00010 1.94797 A22 2.16457 -0.00002 0.00000 -0.00014 -0.00014 2.16443 A23 2.13112 0.00002 0.00000 0.00004 0.00004 2.13116 A24 1.67302 0.00001 0.00000 0.00003 0.00003 1.67305 A25 1.97816 0.00000 0.00000 0.00007 0.00007 1.97823 A26 1.43219 0.00001 0.00000 0.00067 0.00067 1.43286 A27 1.72960 -0.00002 0.00000 -0.00051 -0.00051 1.72910 A28 2.24713 0.00000 0.00000 -0.00014 -0.00014 2.24699 A29 2.12833 0.00001 0.00000 -0.00006 -0.00006 2.12827 D1 -3.14133 0.00000 0.00000 -0.00002 -0.00002 -3.14136 D2 -0.02007 0.00000 0.00000 -0.00007 -0.00007 -0.02015 D3 0.00114 0.00000 0.00000 -0.00003 -0.00003 0.00111 D4 3.12240 0.00000 0.00000 -0.00008 -0.00008 3.12232 D5 0.00495 0.00000 0.00000 -0.00008 -0.00008 0.00487 D6 -3.13468 0.00000 0.00000 -0.00009 -0.00009 -3.13477 D7 -3.13749 0.00000 0.00000 -0.00007 -0.00007 -3.13756 D8 0.00607 0.00000 0.00000 -0.00008 -0.00008 0.00598 D9 0.00984 0.00000 0.00000 0.00017 0.00017 0.01001 D10 3.02975 0.00000 0.00000 0.00010 0.00010 3.02985 D11 3.13195 0.00000 0.00000 0.00012 0.00012 3.13207 D12 -0.13133 0.00000 0.00000 0.00005 0.00005 -0.13128 D13 -3.13281 0.00000 0.00000 0.00004 0.00004 -3.13277 D14 0.00674 0.00000 0.00000 0.00005 0.00005 0.00679 D15 0.02032 0.00000 0.00000 0.00012 0.00012 0.02045 D16 -3.12331 0.00000 0.00000 0.00013 0.00013 -3.12318 D17 -0.02958 0.00000 0.00000 -0.00002 -0.00002 -0.02961 D18 -3.03897 0.00001 0.00000 0.00029 0.00029 -3.03868 D19 3.12308 0.00000 0.00000 0.00006 0.00006 3.12313 D20 0.11369 0.00001 0.00000 0.00037 0.00037 0.11405 D21 0.01427 0.00000 0.00000 -0.00012 -0.00012 0.01415 D22 3.02309 -0.00001 0.00000 -0.00043 -0.00043 3.02266 D23 -3.00420 0.00000 0.00000 -0.00004 -0.00004 -3.00424 D24 0.00462 -0.00001 0.00000 -0.00035 -0.00035 0.00427 D25 2.77277 0.00000 0.00000 -0.00070 -0.00070 2.77207 D26 0.03382 -0.00001 0.00000 -0.00027 -0.00027 0.03355 D27 -0.49557 -0.00001 0.00000 -0.00078 -0.00078 -0.49635 D28 3.04866 -0.00001 0.00000 -0.00035 -0.00035 3.04831 D29 -2.88426 0.00001 0.00000 0.00075 0.00075 -2.88351 D30 0.10104 0.00000 0.00000 0.00050 0.00050 0.10155 D31 1.92662 -0.00002 0.00000 -0.00008 -0.00008 1.92654 D32 0.39320 0.00001 0.00000 0.00106 0.00106 0.39427 D33 -2.90468 0.00001 0.00000 0.00082 0.00082 -2.90386 D34 -1.07911 -0.00001 0.00000 0.00024 0.00024 -1.07887 D35 0.98726 -0.00002 0.00000 0.00109 0.00109 0.98836 D36 -1.17017 0.00000 0.00000 0.00121 0.00121 -1.16895 D37 -3.13377 -0.00001 0.00000 0.00102 0.00102 -3.13274 D38 1.82277 -0.00005 0.00000 -0.00176 -0.00176 1.82101 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003710 0.001800 NO RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-5.868446D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740283 -1.107396 -0.446752 2 6 0 1.583611 -1.546836 0.103713 3 6 0 2.122947 1.216481 -0.099385 4 6 0 3.019110 0.309358 -0.555241 5 1 0 3.492045 -1.801199 -0.823506 6 1 0 1.364700 -2.610369 0.190035 7 1 0 2.310478 2.287909 -0.179180 8 1 0 3.959664 0.610189 -1.011183 9 6 0 0.585372 -0.619161 0.630752 10 6 0 0.872895 0.808194 0.531894 11 6 0 -0.632486 -1.079073 1.063497 12 6 0 -0.069975 1.741630 0.875491 13 1 0 -1.263696 -0.524229 1.749868 14 1 0 -0.879601 -2.133072 1.057943 15 1 0 -0.901990 1.546060 1.542100 16 1 0 0.032621 2.787934 0.612219 17 16 0 -1.969909 -0.181840 -0.646543 18 8 0 -1.460511 1.177254 -0.561174 19 8 0 -3.241914 -0.686625 -0.239117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.429438 2.822773 0.000000 4 C 1.448001 2.437280 1.354173 0.000000 5 H 1.090162 2.136950 3.391928 2.179469 0.000000 6 H 2.134632 1.089255 3.911966 3.437632 2.491509 7 H 3.432845 3.913264 1.090639 2.135005 4.304888 8 H 2.180727 3.397261 2.138340 1.087670 2.463470 9 C 2.458258 1.461106 2.503361 2.862133 3.458443 10 C 2.848573 2.496922 1.458712 2.457018 3.937764 11 C 3.695569 2.459893 3.770182 4.228736 4.592821 12 C 4.214597 3.760851 2.456638 3.693351 5.303416 13 H 4.604028 3.444228 4.233103 4.934655 5.556076 14 H 4.052121 2.705853 4.644805 4.875221 4.770878 15 H 4.925699 4.220565 3.457360 4.615549 6.008975 16 H 4.860705 4.631887 2.710223 4.052829 5.923603 17 S 4.804423 3.879897 4.359605 5.013972 5.699700 18 O 4.783241 4.138770 3.613303 4.562925 5.785137 19 O 6.000571 4.913572 5.694126 6.347625 6.850547 6 7 8 9 10 6 H 0.000000 7 H 5.002394 0.000000 8 H 4.306827 2.495354 0.000000 9 C 2.183230 3.476067 3.948810 0.000000 10 C 3.470635 2.182162 3.456651 1.459378 0.000000 11 C 2.663936 4.641320 5.314673 1.371848 2.471953 12 C 4.633361 2.660321 4.591045 2.462258 1.370536 13 H 3.700476 4.940048 6.016129 2.163443 2.797112 14 H 2.453154 5.590363 5.935087 2.149550 3.463960 15 H 4.923602 3.719288 5.570529 2.780465 2.171447 16 H 5.576231 2.462716 4.774901 3.451692 2.152182 17 S 4.209184 4.963850 5.993339 2.890016 3.232710 18 O 4.784582 3.949663 5.468306 2.972109 2.603034 19 O 5.010574 6.299247 7.358026 3.925474 4.445289 11 12 13 14 15 11 C 0.000000 12 C 2.882383 0.000000 13 H 1.085073 2.706219 0.000000 14 H 1.082595 3.962588 1.792949 0.000000 15 H 2.681980 1.083912 2.111893 3.710919 0.000000 16 H 3.949654 1.083785 3.734315 5.024652 1.811196 17 S 2.349035 3.102591 2.521657 2.810934 2.986008 18 O 2.901068 2.077527 2.876577 3.730584 2.207198 19 O 2.942777 4.147285 2.809943 3.058610 3.692270 16 17 18 19 16 H 0.000000 17 S 3.796599 0.000000 18 O 2.490097 1.453930 0.000000 19 O 4.849733 1.427866 2.598300 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 2.718793 -1.139596 -0.451086 2 6 0 1.565670 -1.555285 0.124691 3 6 0 2.130436 1.197375 -0.143552 4 6 0 3.010595 0.271580 -0.593007 5 1 0 3.457901 -1.848964 -0.823871 6 1 0 1.337091 -2.614428 0.236244 7 1 0 2.327816 2.264878 -0.248302 8 1 0 3.947563 0.552941 -1.068351 9 6 0 0.584683 -0.606390 0.646318 10 6 0 0.885427 0.815490 0.513682 11 6 0 -0.631514 -1.044335 1.105704 12 6 0 -0.042770 1.765763 0.851023 13 1 0 -1.247081 -0.468757 1.789202 14 1 0 -0.889512 -2.095550 1.125608 15 1 0 -0.867114 1.592845 1.533242 16 1 0 0.066799 2.805250 0.564577 17 16 0 -1.984009 -0.168581 -0.603617 18 8 0 -1.459486 1.186522 -0.553794 19 8 0 -3.255169 -0.651338 -0.167844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113561 0.6908152 0.5919048 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 337.3127348471 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_TS_napth_Diels_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000019 -0.000005 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. 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) = -0.372777353931E-02 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9999 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 0.000000919 0.000000238 -0.000000137 2 6 -0.000001463 -0.000000616 -0.000002171 3 6 -0.000001316 0.000001200 -0.000002218 4 6 0.000000182 -0.000000499 -0.000001036 5 1 -0.000000055 0.000000108 -0.000000126 6 1 -0.000000029 -0.000000031 0.000000014 7 1 0.000000411 -0.000000023 0.000001039 8 1 0.000000199 -0.000000102 0.000000234 9 6 0.000002511 -0.000001799 0.000000881 10 6 0.000003422 -0.000001107 0.000005866 11 6 -0.000008737 -0.000000490 0.000004224 12 6 -0.000002693 0.000003937 -0.000005595 13 1 0.000000089 0.000000553 -0.000000226 14 1 -0.000000912 0.000000591 -0.000000845 15 1 0.000001184 -0.000002554 0.000000835 16 1 -0.000003709 -0.000000619 -0.000000018 17 16 -0.000004703 -0.000001346 -0.000013130 18 8 0.000006063 0.000004668 0.000003817 19 8 0.000008639 -0.000002106 0.000008592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013130 RMS 0.000003435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024002 RMS 0.000005653 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08230 0.00528 0.00848 0.00952 0.01156 Eigenvalues --- 0.01623 0.01882 0.02252 0.02290 0.02453 Eigenvalues --- 0.02620 0.02764 0.03045 0.03294 0.04727 Eigenvalues --- 0.05362 0.06437 0.07639 0.08040 0.09029 Eigenvalues --- 0.10240 0.10919 0.10954 0.11153 0.11462 Eigenvalues --- 0.12738 0.14727 0.14937 0.15193 0.16566 Eigenvalues --- 0.22653 0.25523 0.25857 0.26251 0.26466 Eigenvalues --- 0.26575 0.27351 0.27521 0.28055 0.28327 Eigenvalues --- 0.32431 0.41355 0.41540 0.43790 0.46732 Eigenvalues --- 0.50009 0.62538 0.63522 0.66451 0.70898 Eigenvalues --- 1.13297 Eigenvectors required to have negative eigenvalues: R17 D27 D25 R18 R11 1 -0.74166 -0.27406 -0.24057 0.23605 0.18337 A28 R12 D32 R10 D26 1 -0.16523 0.15581 0.13950 -0.13871 0.12546 RFO step: Lambda0=8.674312518D-10 Lambda=-1.17311840D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010376 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75657 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.75782 0.00000 0.00000 0.00002 0.00002 2.75785 R11 2.59242 0.00001 0.00000 -0.00002 -0.00002 2.59240 R12 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04581 0.00000 0.00000 -0.00001 -0.00001 2.04580 R15 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R16 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 3.92596 -0.00001 0.00000 0.00006 0.00006 3.92602 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69828 0.00000 0.00000 0.00000 0.00000 2.69827 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A5 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A8 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A9 2.04202 0.00000 0.00000 -0.00001 -0.00001 2.04202 A10 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A11 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A12 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A13 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A14 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A15 2.12253 -0.00001 0.00000 0.00000 0.00000 2.12253 A16 2.06225 0.00000 0.00000 0.00000 0.00000 2.06224 A17 2.10298 0.00001 0.00000 0.00001 0.00001 2.10298 A18 2.11018 -0.00002 0.00000 -0.00002 -0.00002 2.11016 A19 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12635 0.00000 0.00000 0.00002 0.00002 2.12638 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94798 A22 2.16443 -0.00001 0.00000 -0.00005 -0.00005 2.16438 A23 2.13116 0.00001 0.00000 0.00005 0.00005 2.13121 A24 1.67305 -0.00002 0.00000 0.00001 0.00001 1.67306 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.43286 0.00001 0.00000 0.00005 0.00005 1.43291 A27 1.72910 0.00000 0.00000 -0.00009 -0.00009 1.72900 A28 2.24699 0.00000 0.00000 -0.00001 -0.00001 2.24698 A29 2.12827 -0.00002 0.00000 -0.00004 -0.00004 2.12823 D1 -3.14136 0.00000 0.00000 0.00001 0.00001 -3.14135 D2 -0.02015 0.00000 0.00000 0.00001 0.00001 -0.02014 D3 0.00111 0.00000 0.00000 0.00001 0.00001 0.00112 D4 3.12232 0.00000 0.00000 0.00001 0.00001 3.12233 D5 0.00487 0.00000 0.00000 -0.00003 -0.00003 0.00485 D6 -3.13477 0.00000 0.00000 -0.00004 -0.00004 -3.13480 D7 -3.13756 0.00000 0.00000 -0.00003 -0.00003 -3.13759 D8 0.00598 0.00000 0.00000 -0.00003 -0.00003 0.00595 D9 0.01001 0.00000 0.00000 0.00004 0.00004 0.01005 D10 3.02985 0.00000 0.00000 -0.00001 -0.00001 3.02983 D11 3.13207 0.00000 0.00000 0.00003 0.00003 3.13211 D12 -0.13128 0.00000 0.00000 -0.00002 -0.00002 -0.13129 D13 -3.13277 0.00000 0.00000 -0.00002 -0.00002 -3.13279 D14 0.00679 0.00000 0.00000 -0.00001 -0.00001 0.00678 D15 0.02045 0.00000 0.00000 0.00000 0.00000 0.02045 D16 -3.12318 0.00000 0.00000 0.00001 0.00001 -3.12317 D17 -0.02961 0.00000 0.00000 0.00004 0.00004 -0.02956 D18 -3.03868 0.00000 0.00000 0.00015 0.00015 -3.03854 D19 3.12313 0.00000 0.00000 0.00006 0.00006 3.12319 D20 0.11405 0.00000 0.00000 0.00016 0.00016 0.11422 D21 0.01415 0.00000 0.00000 -0.00006 -0.00006 0.01409 D22 3.02266 0.00000 0.00000 -0.00016 -0.00016 3.02250 D23 -3.00424 0.00000 0.00000 -0.00001 -0.00001 -3.00425 D24 0.00427 0.00000 0.00000 -0.00011 -0.00011 0.00416 D25 2.77207 0.00000 0.00000 0.00015 0.00015 2.77222 D26 0.03355 0.00000 0.00000 0.00002 0.00002 0.03356 D27 -0.49635 0.00000 0.00000 0.00010 0.00010 -0.49625 D28 3.04831 0.00000 0.00000 -0.00003 -0.00003 3.04828 D29 -2.88351 0.00000 0.00000 -0.00005 -0.00005 -2.88355 D30 0.10155 0.00000 0.00000 -0.00002 -0.00002 0.10153 D31 1.92654 0.00000 0.00000 -0.00011 -0.00011 1.92643 D32 0.39427 0.00000 0.00000 0.00006 0.00006 0.39433 D33 -2.90386 0.00000 0.00000 0.00009 0.00009 -2.90377 D34 -1.07887 0.00000 0.00000 -0.00001 -0.00001 -1.07888 D35 0.98836 -0.00002 0.00000 0.00014 0.00014 0.98850 D36 -1.16895 -0.00001 0.00000 0.00019 0.00019 -1.16877 D37 -3.13274 -0.00001 0.00000 0.00017 0.00017 -3.13257 D38 1.82101 -0.00002 0.00000 -0.00047 -0.00047 1.82054 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000533 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-5.431877D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,4) 1.448 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3542 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0906 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4594 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3718 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3705 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(12,18) 2.0775 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.8242 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5297 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.3785 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6094 -DE/DX = 0.0 ! ! A6 A(6,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.309 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.6886 -DE/DX = 0.0 ! ! A9 A(7,3,10) 116.9992 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.183 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.9393 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8776 -DE/DX = 0.0 ! ! A13 A(2,9,10) 117.5125 -DE/DX = 0.0 ! ! A14 A(2,9,11) 120.4941 -DE/DX = 0.0 ! ! A15 A(10,9,11) 121.612 -DE/DX = 0.0 ! ! A16 A(3,10,9) 118.158 -DE/DX = 0.0 ! ! A17 A(3,10,12) 120.4918 -DE/DX = 0.0 ! ! A18 A(9,10,12) 120.9044 -DE/DX = 0.0 ! ! A19 A(9,11,13) 122.9928 -DE/DX = 0.0 ! ! A20 A(9,11,14) 121.831 -DE/DX = 0.0 ! ! A21 A(13,11,14) 111.6106 -DE/DX = 0.0 ! ! A22 A(10,12,15) 124.0126 -DE/DX = 0.0 ! ! A23 A(10,12,16) 122.1065 -DE/DX = 0.0 ! ! A24 A(10,12,18) 95.8589 -DE/DX = 0.0 ! ! A25 A(15,12,16) 113.344 -DE/DX = 0.0 ! ! A26 A(15,12,18) 82.0968 -DE/DX = 0.0 ! ! A27 A(16,12,18) 99.0699 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.7429 -DE/DX = 0.0 ! ! A29 A(12,18,17) 121.941 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.9864 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -1.1543 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0637 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 178.8958 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2791 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.6089 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.7692 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.3429 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 0.5736 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 173.5974 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 179.4545 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -7.5217 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.4944 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.3891 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) 1.1715 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) -178.945 -DE/DX = 0.0 ! ! D17 D(4,3,10,9) -1.6962 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -174.1038 -DE/DX = 0.0 ! ! D19 D(7,3,10,9) 178.9423 -DE/DX = 0.0 ! ! D20 D(7,3,10,12) 6.5347 -DE/DX = 0.0 ! ! D21 D(2,9,10,3) 0.8107 -DE/DX = 0.0 ! ! D22 D(2,9,10,12) 173.1855 -DE/DX = 0.0 ! ! D23 D(11,9,10,3) -172.1302 -DE/DX = 0.0 ! ! D24 D(11,9,10,12) 0.2446 -DE/DX = 0.0 ! ! D25 D(2,9,11,13) 158.8281 -DE/DX = 0.0 ! ! D26 D(2,9,11,14) 1.922 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -28.4388 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) 174.6552 -DE/DX = 0.0 ! ! D29 D(3,10,12,15) -165.2128 -DE/DX = 0.0 ! ! D30 D(3,10,12,16) 5.8184 -DE/DX = 0.0 ! ! D31 D(3,10,12,18) 110.3825 -DE/DX = 0.0 ! ! D32 D(9,10,12,15) 22.5899 -DE/DX = 0.0 ! ! D33 D(9,10,12,16) -166.3789 -DE/DX = 0.0 ! ! D34 D(9,10,12,18) -61.8147 -DE/DX = 0.0 ! ! D35 D(10,12,18,17) 56.6286 -DE/DX = 0.0 ! ! D36 D(15,12,18,17) -66.9761 -DE/DX = 0.0 ! ! D37 D(16,12,18,17) -179.4931 -DE/DX = 0.0 ! ! D38 D(19,17,18,12) 104.3365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740283 -1.107396 -0.446752 2 6 0 1.583611 -1.546836 0.103713 3 6 0 2.122947 1.216481 -0.099385 4 6 0 3.019110 0.309358 -0.555241 5 1 0 3.492045 -1.801199 -0.823506 6 1 0 1.364700 -2.610369 0.190035 7 1 0 2.310478 2.287909 -0.179180 8 1 0 3.959664 0.610189 -1.011183 9 6 0 0.585372 -0.619161 0.630752 10 6 0 0.872895 0.808194 0.531894 11 6 0 -0.632486 -1.079073 1.063497 12 6 0 -0.069975 1.741630 0.875491 13 1 0 -1.263696 -0.524229 1.749868 14 1 0 -0.879601 -2.133072 1.057943 15 1 0 -0.901990 1.546060 1.542100 16 1 0 0.032621 2.787934 0.612219 17 16 0 -1.969909 -0.181840 -0.646543 18 8 0 -1.460511 1.177254 -0.561174 19 8 0 -3.241914 -0.686625 -0.239117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.429438 2.822773 0.000000 4 C 1.448001 2.437280 1.354173 0.000000 5 H 1.090162 2.136950 3.391928 2.179469 0.000000 6 H 2.134632 1.089255 3.911966 3.437632 2.491509 7 H 3.432845 3.913264 1.090639 2.135005 4.304888 8 H 2.180727 3.397261 2.138340 1.087670 2.463470 9 C 2.458258 1.461106 2.503361 2.862133 3.458443 10 C 2.848573 2.496922 1.458712 2.457018 3.937764 11 C 3.695569 2.459893 3.770182 4.228736 4.592821 12 C 4.214597 3.760851 2.456638 3.693351 5.303416 13 H 4.604028 3.444228 4.233103 4.934655 5.556076 14 H 4.052121 2.705853 4.644805 4.875221 4.770878 15 H 4.925699 4.220565 3.457360 4.615549 6.008975 16 H 4.860705 4.631887 2.710223 4.052829 5.923603 17 S 4.804423 3.879897 4.359605 5.013972 5.699700 18 O 4.783241 4.138770 3.613303 4.562925 5.785137 19 O 6.000571 4.913572 5.694126 6.347625 6.850547 6 7 8 9 10 6 H 0.000000 7 H 5.002394 0.000000 8 H 4.306827 2.495354 0.000000 9 C 2.183230 3.476067 3.948810 0.000000 10 C 3.470635 2.182162 3.456651 1.459378 0.000000 11 C 2.663936 4.641320 5.314673 1.371848 2.471953 12 C 4.633361 2.660321 4.591045 2.462258 1.370536 13 H 3.700476 4.940048 6.016129 2.163443 2.797112 14 H 2.453154 5.590363 5.935087 2.149550 3.463960 15 H 4.923602 3.719288 5.570529 2.780465 2.171447 16 H 5.576231 2.462716 4.774901 3.451692 2.152182 17 S 4.209184 4.963850 5.993339 2.890016 3.232710 18 O 4.784582 3.949663 5.468306 2.972109 2.603034 19 O 5.010574 6.299247 7.358026 3.925474 4.445289 11 12 13 14 15 11 C 0.000000 12 C 2.882383 0.000000 13 H 1.085073 2.706219 0.000000 14 H 1.082595 3.962588 1.792949 0.000000 15 H 2.681980 1.083912 2.111893 3.710919 0.000000 16 H 3.949654 1.083785 3.734315 5.024652 1.811196 17 S 2.349035 3.102591 2.521657 2.810934 2.986008 18 O 2.901068 2.077527 2.876577 3.730584 2.207198 19 O 2.942777 4.147285 2.809943 3.058610 3.692270 16 17 18 19 16 H 0.000000 17 S 3.796599 0.000000 18 O 2.490097 1.453930 0.000000 19 O 4.849733 1.427866 2.598300 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 2.718793 -1.139596 -0.451086 2 6 0 1.565670 -1.555285 0.124691 3 6 0 2.130436 1.197375 -0.143552 4 6 0 3.010595 0.271580 -0.593007 5 1 0 3.457901 -1.848964 -0.823871 6 1 0 1.337091 -2.614428 0.236244 7 1 0 2.327816 2.264878 -0.248302 8 1 0 3.947563 0.552941 -1.068351 9 6 0 0.584683 -0.606390 0.646318 10 6 0 0.885427 0.815490 0.513682 11 6 0 -0.631514 -1.044335 1.105704 12 6 0 -0.042770 1.765763 0.851023 13 1 0 -1.247081 -0.468757 1.789202 14 1 0 -0.889512 -2.095550 1.125608 15 1 0 -0.867114 1.592845 1.533242 16 1 0 0.066799 2.805250 0.564577 17 16 0 -1.984009 -0.168581 -0.603617 18 8 0 -1.459486 1.186522 -0.553794 19 8 0 -3.255169 -0.651338 -0.167844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113561 0.6908152 0.5919048 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29038 -0.16794 0.37551 -0.14890 2 1PX -0.00531 -0.08267 0.03734 -0.01594 0.09562 3 1PY 0.00230 0.06404 -0.03372 0.06207 0.10133 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04710 5 2 C 1S 0.02043 0.31352 -0.15234 0.15300 -0.36895 6 1PX -0.01010 0.00934 -0.02581 0.16206 0.04617 7 1PY 0.00877 0.11233 -0.04612 0.01500 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02225 9 3 C 1S 0.01234 0.31331 -0.14641 0.12574 0.39193 10 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02508 11 1PY -0.00487 -0.10195 0.05336 -0.09071 0.00508 12 1PZ 0.00258 0.01689 0.00182 -0.06991 0.01299 13 4 C 1S 0.00692 0.28446 -0.16344 0.35598 0.19452 14 1PX -0.00475 -0.10052 0.04689 -0.03777 -0.05233 15 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 16 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02717 17 5 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 18 6 H 1S 0.00777 0.09559 -0.04691 0.04019 -0.16973 19 7 H 1S 0.00348 0.09743 -0.04403 0.02714 0.18068 20 8 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07827 21 9 C 1S 0.06746 0.38693 -0.10604 -0.27093 -0.31981 22 1PX -0.02934 0.04238 -0.05037 0.15110 0.04395 23 1PY 0.00787 0.04434 0.00587 -0.07190 0.19086 24 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00618 25 10 C 1S 0.04701 0.38664 -0.09384 -0.29621 0.27744 26 1PX -0.02074 0.01402 -0.05371 0.17127 0.05059 27 1PY -0.01160 -0.05883 0.02785 -0.02851 0.20613 28 1PZ 0.00198 -0.02345 0.01598 -0.07353 -0.03552 29 11 C 1S 0.09245 0.17712 -0.02935 -0.29953 -0.30795 30 1PX -0.01508 0.09345 -0.01915 -0.07319 -0.10421 31 1PY 0.02790 0.04498 0.00930 -0.06394 0.01430 32 1PZ -0.02720 -0.03525 0.00458 0.01836 0.03989 33 12 C 1S 0.03901 0.20250 0.00420 -0.35196 0.29783 34 1PX -0.00704 0.05691 -0.03670 -0.04905 0.08985 35 1PY -0.02375 -0.08028 0.00043 0.08843 -0.01652 36 1PZ -0.00396 -0.02788 -0.00589 0.00473 -0.03659 37 13 H 1S 0.05519 0.06383 -0.00559 -0.13607 -0.09489 38 14 H 1S 0.03372 0.05444 -0.01881 -0.10069 -0.13834 39 15 H 1S 0.03050 0.07831 0.01718 -0.15475 0.09022 40 16 H 1S 0.00918 0.06775 0.00090 -0.12345 0.14049 41 17 S 1S 0.62414 -0.03479 0.04120 0.03667 -0.00784 42 1PX -0.15328 0.15561 0.28713 -0.00745 -0.03909 43 1PY 0.12468 0.09543 0.32012 0.08976 0.01915 44 1PZ 0.11722 -0.01000 -0.05762 -0.04703 -0.01499 45 1D 0 -0.05507 0.00334 -0.01126 -0.01131 -0.00327 46 1D+1 -0.02963 0.01632 0.02714 -0.00320 -0.00484 47 1D-1 -0.01113 0.00664 0.01361 0.00006 0.00207 48 1D+2 0.00546 -0.02480 -0.07263 -0.01775 0.00298 49 1D-2 0.07480 -0.00616 0.00816 0.01073 0.00621 50 18 O 1S 0.40301 0.17235 0.59204 0.15135 0.03339 51 1PX -0.10521 0.01915 -0.04833 -0.06494 0.01665 52 1PY -0.21447 -0.04580 -0.17578 -0.05216 0.01445 53 1PZ 0.01632 0.01603 -0.00722 -0.04664 0.01549 54 19 O 1S 0.47654 -0.24408 -0.49697 -0.03443 0.04952 55 1PX 0.23624 -0.07415 -0.13658 -0.01029 0.00386 56 1PY 0.11710 -0.02570 -0.02515 0.01212 0.00986 57 1PZ -0.06823 0.03240 0.05098 -0.00946 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 1 1 C 1S 0.30816 0.26575 0.10560 0.14542 -0.19175 2 1PX -0.08558 0.18383 0.14761 0.00135 -0.05211 3 1PY -0.16065 0.08741 0.17028 -0.11661 0.12763 4 1PZ 0.04256 -0.09418 -0.07209 -0.00367 0.02521 5 2 C 1S 0.26835 -0.20909 -0.29715 -0.04866 0.12728 6 1PX 0.17805 0.11897 0.02563 0.16424 -0.19338 7 1PY -0.03351 -0.05229 0.20079 -0.04617 0.03842 8 1PZ -0.08745 -0.06514 -0.00815 -0.09061 0.09387 9 3 C 1S -0.29640 -0.17198 -0.28256 0.08110 -0.10916 10 1PX -0.14322 0.15734 -0.06828 -0.15537 0.19427 11 1PY 0.05004 -0.02312 -0.18796 0.05887 -0.06537 12 1PZ 0.07048 -0.08485 0.03767 0.08280 -0.10092 13 4 C 1S -0.25340 0.30966 0.09793 -0.16779 0.18872 14 1PX 0.03509 0.12680 0.06213 -0.05788 0.07495 15 1PY -0.20857 -0.13698 -0.22855 -0.06905 0.10494 16 1PZ -0.01925 -0.06663 -0.03095 0.02955 -0.03904 17 5 H 1S 0.15552 0.17756 0.05645 0.11268 -0.16630 18 6 H 1S 0.11190 -0.08051 -0.25494 -0.02146 0.06552 19 7 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 20 8 H 1S -0.12190 0.19838 0.04968 -0.12428 0.15277 21 9 C 1S -0.15305 -0.16658 0.20028 -0.16261 0.13014 22 1PX 0.14890 -0.23832 0.02314 -0.05169 0.10685 23 1PY 0.04239 -0.03093 0.31806 0.09739 -0.10792 24 1PZ -0.06095 0.10572 0.00149 0.00067 -0.07645 25 10 C 1S 0.10519 -0.20154 0.22711 0.13989 -0.15581 26 1PX -0.14442 -0.18320 -0.10339 0.08942 -0.12488 27 1PY 0.13546 0.11253 -0.28261 0.08293 -0.06002 28 1PZ 0.06295 0.08344 0.06120 -0.03758 0.06836 29 11 C 1S -0.32729 0.32718 -0.16771 0.10094 -0.24094 30 1PX -0.03947 -0.09166 0.07833 -0.16434 0.11441 31 1PY 0.00041 0.01057 0.15468 0.00907 0.03072 32 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11701 33 12 C 1S 0.37823 0.26301 -0.15396 -0.11644 0.20960 34 1PX 0.01655 -0.09876 0.03091 0.14314 -0.11429 35 1PY 0.00056 0.04046 -0.18317 -0.06417 0.09306 36 1PZ -0.00078 0.05377 0.00329 -0.01974 0.09786 37 13 H 1S -0.12881 0.21035 -0.07592 0.10792 -0.17717 38 14 H 1S -0.14469 0.15787 -0.17706 0.06744 -0.15042 39 15 H 1S 0.16104 0.18875 -0.07484 -0.11666 0.17106 40 16 H 1S 0.17366 0.12867 -0.17567 -0.08342 0.13064 41 17 S 1S -0.03712 0.01421 0.00791 0.41390 0.31700 42 1PX -0.04397 0.04525 -0.00498 0.07479 0.00703 43 1PY 0.01866 -0.04693 0.01637 -0.03754 -0.00532 44 1PZ -0.01790 0.06679 -0.02189 0.00021 -0.04346 45 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 46 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00162 47 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 48 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00241 49 1D-2 0.00601 -0.00886 0.00420 -0.00765 -0.00220 50 18 O 1S 0.05050 -0.04619 -0.03666 -0.41143 -0.30348 51 1PX 0.03124 0.04680 -0.00921 -0.08623 -0.05598 52 1PY 0.03599 0.02006 -0.03587 -0.24657 -0.16212 53 1PZ 0.03221 0.06666 -0.02039 -0.03959 0.01663 54 19 O 1S 0.06760 -0.04542 0.00983 -0.41210 -0.29645 55 1PX -0.00663 0.01563 -0.00521 0.19168 0.15652 56 1PY 0.00846 -0.01254 0.00731 0.05160 0.06853 57 1PZ -0.00957 0.02528 -0.01153 -0.04629 -0.07744 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S 0.03270 -0.03112 0.18268 0.00425 -0.02844 2 1PX 0.27514 -0.12694 0.10997 0.00959 0.16920 3 1PY -0.18981 -0.27660 -0.12773 0.00345 -0.10031 4 1PZ -0.14154 0.06506 -0.05645 -0.09733 -0.02896 5 2 C 1S 0.00751 0.07970 -0.17719 -0.00423 0.00148 6 1PX -0.12527 0.20476 0.06594 -0.09701 -0.06573 7 1PY -0.25009 -0.18301 0.20866 0.02374 -0.07551 8 1PZ 0.05741 -0.09874 -0.03374 -0.08256 0.11046 9 3 C 1S 0.00205 0.07564 0.17456 0.00557 0.01405 10 1PX -0.00480 0.25131 0.03361 -0.08453 -0.05746 11 1PY 0.27969 0.06211 0.22374 0.04683 0.00837 12 1PZ 0.00069 -0.12405 -0.01631 -0.08627 0.08618 13 4 C 1S 0.04182 -0.02306 -0.19246 -0.01158 -0.01727 14 1PX 0.32492 -0.00225 -0.13981 0.00303 0.14050 15 1PY 0.04231 0.31659 -0.03664 -0.02911 0.02775 16 1PZ -0.16629 0.00447 0.07113 -0.09385 -0.02218 17 5 H 1S 0.25362 0.03099 0.21561 0.02954 0.12430 18 6 H 1S 0.17875 0.11332 -0.24418 -0.01020 0.07234 19 7 H 1S 0.17838 0.10809 0.25044 0.03101 0.00013 20 8 H 1S 0.25656 0.03840 -0.20746 0.01933 0.09045 21 9 C 1S 0.10299 -0.02734 0.21073 0.00370 0.03515 22 1PX -0.15025 -0.07588 -0.14926 -0.06063 0.17258 23 1PY -0.07303 0.27014 -0.03601 -0.01858 0.08690 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0.00321 0.01828 -0.30813 -0.12379 44 1PZ -0.10654 0.12520 -0.02459 0.27358 0.02486 45 1D 0 -0.01296 0.00984 -0.00221 0.01954 0.00900 46 1D+1 -0.00109 0.00386 0.00299 -0.01031 -0.02039 47 1D-1 -0.00620 0.01343 0.00594 0.00225 -0.00238 48 1D+2 -0.00130 0.00341 0.00630 0.03315 0.04814 49 1D-2 0.00734 0.00049 -0.00742 0.03788 -0.02843 50 18 O 1S -0.01705 -0.02839 -0.01984 0.12517 0.22123 51 1PX -0.02629 0.04999 -0.03850 0.42059 -0.07976 52 1PY -0.04988 -0.03384 0.02350 0.08986 0.47017 53 1PZ -0.11511 0.14722 0.01703 0.27906 0.06464 54 19 O 1S 0.03598 0.03205 -0.02087 -0.06366 -0.31542 55 1PX -0.04656 -0.01053 0.00256 0.27856 0.38455 56 1PY 0.00607 -0.00710 0.03692 -0.20128 0.17817 57 1PZ -0.05935 0.09074 -0.04088 0.17371 -0.18977 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02330 0.02695 0.03764 -0.05882 0.00801 2 1PX 0.20287 -0.22866 -0.12252 -0.10155 0.11274 3 1PY 0.01524 0.07472 0.17680 -0.02854 0.30332 4 1PZ -0.07563 0.13369 0.05223 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1PZ 0.34479 0.01219 0.26331 0.04898 -0.04000 45 1D 0 0.02517 0.00338 0.01994 0.01324 -0.00745 46 1D+1 -0.00742 -0.00589 -0.02289 -0.00838 0.00146 47 1D-1 0.03560 -0.00643 0.02978 -0.00829 -0.01525 48 1D+2 -0.04123 0.00034 0.02529 0.00631 -0.00607 49 1D-2 -0.03919 -0.00125 -0.06338 -0.01590 0.05733 50 18 O 1S -0.16470 0.02514 0.01465 -0.00377 0.05781 51 1PX -0.19829 -0.01108 -0.20881 -0.02430 0.17640 52 1PY -0.20215 0.03696 0.17315 0.03489 -0.02627 53 1PZ 0.33166 -0.03087 0.28030 -0.05412 -0.05885 54 19 O 1S 0.08913 -0.02427 -0.14031 -0.00536 0.01101 55 1PX -0.13412 0.03736 0.13289 0.00417 0.10333 56 1PY 0.13573 0.01143 0.36532 0.06506 -0.26204 57 1PZ 0.40541 0.00889 0.15489 0.07314 -0.04540 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 1 1 C 1S 0.00769 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10789 -0.27343 -0.08997 0.02541 -0.01671 3 1PY -0.15889 0.04003 0.02185 0.30215 -0.04343 4 1PZ 0.29496 0.12312 -0.25729 0.06164 0.02578 5 2 C 1S -0.04254 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11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633161 Mulliken charges: 1 1 C -0.055113 2 C -0.259784 3 C -0.069793 4 C -0.221130 5 H 0.141274 6 H 0.160585 7 H 0.143323 8 H 0.154486 9 C 0.204496 10 C -0.142527 11 C -0.543444 12 C -0.089178 13 H 0.178574 14 H 0.176688 15 H 0.147597 16 H 0.147760 17 S 1.198151 18 O -0.638805 19 O -0.633161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099198 3 C 0.073530 4 C -0.066644 9 C 0.204496 10 C -0.142527 11 C -0.188183 12 C 0.206179 17 S 1.198151 18 O -0.638805 19 O -0.633161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5584 Z= -0.3792 Tot= 2.9004 N-N= 3.373127348471D+02 E-N=-6.031422585672D+02 KE=-3.430467337380D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168732 -0.903623 2 O -1.101679 -1.079830 3 O -1.080568 -0.893090 4 O -1.018449 -1.014048 5 O -0.992436 -1.003335 6 O -0.905685 -0.908853 7 O -0.848907 -0.859792 8 O -0.775898 -0.777239 9 O -0.747677 -0.660457 10 O -0.716775 -0.679361 11 O -0.636859 -0.621372 12 O -0.613535 -0.578995 13 O -0.593758 -0.609629 14 O -0.561402 -0.453674 15 O -0.544896 -0.420849 16 O -0.540176 -0.425649 17 O -0.531519 -0.525533 18 O -0.518628 -0.427123 19 O -0.513120 -0.530807 20 O -0.496816 -0.469513 21 O -0.481661 -0.445766 22 O -0.457807 -0.442640 23 O -0.443667 -0.332507 24 O -0.436216 -0.436615 25 O -0.427616 -0.277556 26 O -0.401417 -0.384028 27 O -0.380391 -0.366195 28 O -0.343876 -0.288728 29 O -0.312832 -0.335530 30 V -0.038826 -0.289046 31 V -0.013118 -0.177994 32 V 0.022816 -0.163582 33 V 0.030632 -0.238990 34 V 0.040740 -0.195634 35 V 0.088666 -0.205903 36 V 0.100921 -0.068839 37 V 0.138642 -0.214489 38 V 0.140113 -0.210250 39 V 0.156065 -0.225794 40 V 0.165489 -0.197083 41 V 0.179584 -0.216209 42 V 0.185503 -0.207823 43 V 0.189862 -0.214364 44 V 0.203148 -0.217397 45 V 0.205690 -0.238997 46 V 0.209842 -0.244581 47 V 0.210876 -0.255891 48 V 0.212358 -0.238425 49 V 0.219693 -0.221972 50 V 0.221227 -0.212580 51 V 0.222685 -0.224494 52 V 0.234449 -0.256044 53 V 0.279228 -0.063806 54 V 0.288629 -0.119637 55 V 0.294523 -0.095717 56 V 0.299868 -0.102748 57 V 0.331074 -0.035814 Total kinetic energy from orbitals=-3.430467337380D+01 1|1| IMPERIAL COLLEGE-CHWS-264|FTS|RPM6|ZDO|C8H8O2S1|AR3015|16-Nov-201 7|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|C,2.7402833264,-1.10739 58506,-0.4467516422|C,1.5836108961,-1.5468355716,0.1037129131|C,2.1229 469221,1.2164809372,-0.0993848217|C,3.0191096686,0.3093583872,-0.55524 13435|H,3.4920447613,-1.8011992529,-0.8235060693|H,1.3647000371,-2.610 3686978,0.1900354016|H,2.3104781117,2.287909314,-0.1791801415|H,3.9596 643496,0.6101891757,-1.0111834328|C,0.5853720875,-0.6191610341,0.63075 21271|C,0.8728953077,0.808193683,0.5318939394|C,-0.6324859148,-1.07907 30525,1.0634974203|C,-0.0699752027,1.7416303433,0.8754911793|H,-1.2636 960944,-0.5242290781,1.7498680974|H,-0.8796010967,-2.1330724549,1.0579 429004|H,-0.9019903055,1.5460596657,1.5421002809|H,0.032620565,2.78793 4452,0.6122186186|S,-1.9699089516,-0.1818400989,-0.6465427087|O,-1.460 511217,1.1772542112,-0.5611737042|O,-3.2419142504,-0.686625078,-0.2391 170143||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=5.838e-0 09|RMSF=3.435e-006|Dipole=1.1093806,0.2341484,-0.1286929|PG=C01 [X(C8H 8O2S1)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 16:13:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_TS_napth_Diels_1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7402833264,-1.1073958506,-0.4467516422 C,0,1.5836108961,-1.5468355716,0.1037129131 C,0,2.1229469221,1.2164809372,-0.0993848217 C,0,3.0191096686,0.3093583872,-0.5552413435 H,0,3.4920447613,-1.8011992529,-0.8235060693 H,0,1.3647000371,-2.6103686978,0.1900354016 H,0,2.3104781117,2.287909314,-0.1791801415 H,0,3.9596643496,0.6101891757,-1.0111834328 C,0,0.5853720875,-0.6191610341,0.6307521271 C,0,0.8728953077,0.808193683,0.5318939394 C,0,-0.6324859148,-1.0790730525,1.0634974203 C,0,-0.0699752027,1.7416303433,0.8754911793 H,0,-1.2636960944,-0.5242290781,1.7498680974 H,0,-0.8796010967,-2.1330724549,1.0579429004 H,0,-0.9019903055,1.5460596657,1.5421002809 H,0,0.032620565,2.787934452,0.6122186186 S,0,-1.9699089516,-0.1818400989,-0.6465427087 O,0,-1.460511217,1.1772542112,-0.5611737042 O,0,-3.2419142504,-0.686625078,-0.2391170143 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.0893 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.4611 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3542 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0906 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0877 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4594 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3718 calculate D2E/DX2 analytically ! ! R12 R(10,12) 1.3705 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(12,18) 2.0775 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 120.8242 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.5297 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 121.3785 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.6094 calculate D2E/DX2 analytically ! ! A6 A(6,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(4,3,7) 121.309 calculate D2E/DX2 analytically ! ! A8 A(4,3,10) 121.6886 calculate D2E/DX2 analytically ! ! A9 A(7,3,10) 116.9992 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.183 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 117.9393 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.8776 calculate D2E/DX2 analytically ! ! A13 A(2,9,10) 117.5125 calculate D2E/DX2 analytically ! ! A14 A(2,9,11) 120.4941 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 121.612 calculate D2E/DX2 analytically ! ! A16 A(3,10,9) 118.158 calculate D2E/DX2 analytically ! ! A17 A(3,10,12) 120.4918 calculate D2E/DX2 analytically ! ! A18 A(9,10,12) 120.9044 calculate D2E/DX2 analytically ! ! A19 A(9,11,13) 122.9928 calculate D2E/DX2 analytically ! ! A20 A(9,11,14) 121.831 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 111.6106 calculate D2E/DX2 analytically ! ! A22 A(10,12,15) 124.0126 calculate D2E/DX2 analytically ! ! A23 A(10,12,16) 122.1065 calculate D2E/DX2 analytically ! ! A24 A(10,12,18) 95.8589 calculate D2E/DX2 analytically ! ! A25 A(15,12,16) 113.344 calculate D2E/DX2 analytically ! ! A26 A(15,12,18) 82.0968 calculate D2E/DX2 analytically ! ! A27 A(16,12,18) 99.0699 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.7429 calculate D2E/DX2 analytically ! ! A29 A(12,18,17) 121.941 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) -179.9864 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) -1.1543 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,6) 0.0637 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 178.8958 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,3) 0.2791 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -179.6089 calculate D2E/DX2 analytically ! ! D7 D(5,1,4,3) -179.7692 calculate D2E/DX2 analytically ! ! D8 D(5,1,4,8) 0.3429 calculate D2E/DX2 analytically ! ! D9 D(1,2,9,10) 0.5736 calculate D2E/DX2 analytically ! ! D10 D(1,2,9,11) 173.5974 calculate D2E/DX2 analytically ! ! D11 D(6,2,9,10) 179.4545 calculate D2E/DX2 analytically ! ! D12 D(6,2,9,11) -7.5217 calculate D2E/DX2 analytically ! ! D13 D(7,3,4,1) -179.4944 calculate D2E/DX2 analytically ! ! D14 D(7,3,4,8) 0.3891 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,1) 1.1715 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,8) -178.945 calculate D2E/DX2 analytically ! ! D17 D(4,3,10,9) -1.6962 calculate D2E/DX2 analytically ! ! D18 D(4,3,10,12) -174.1038 calculate D2E/DX2 analytically ! ! D19 D(7,3,10,9) 178.9423 calculate D2E/DX2 analytically ! ! D20 D(7,3,10,12) 6.5347 calculate D2E/DX2 analytically ! ! D21 D(2,9,10,3) 0.8107 calculate D2E/DX2 analytically ! ! D22 D(2,9,10,12) 173.1855 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,3) -172.1302 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,12) 0.2446 calculate D2E/DX2 analytically ! ! D25 D(2,9,11,13) 158.8281 calculate D2E/DX2 analytically ! ! D26 D(2,9,11,14) 1.922 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,13) -28.4388 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,14) 174.6552 calculate D2E/DX2 analytically ! ! D29 D(3,10,12,15) -165.2128 calculate D2E/DX2 analytically ! ! D30 D(3,10,12,16) 5.8184 calculate D2E/DX2 analytically ! ! D31 D(3,10,12,18) 110.3825 calculate D2E/DX2 analytically ! ! D32 D(9,10,12,15) 22.5899 calculate D2E/DX2 analytically ! ! D33 D(9,10,12,16) -166.3789 calculate D2E/DX2 analytically ! ! D34 D(9,10,12,18) -61.8147 calculate D2E/DX2 analytically ! ! D35 D(10,12,18,17) 56.6286 calculate D2E/DX2 analytically ! ! D36 D(15,12,18,17) -66.9761 calculate D2E/DX2 analytically ! ! D37 D(16,12,18,17) -179.4931 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,12) 104.3365 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.740283 -1.107396 -0.446752 2 6 0 1.583611 -1.546836 0.103713 3 6 0 2.122947 1.216481 -0.099385 4 6 0 3.019110 0.309358 -0.555241 5 1 0 3.492045 -1.801199 -0.823506 6 1 0 1.364700 -2.610369 0.190035 7 1 0 2.310478 2.287909 -0.179180 8 1 0 3.959664 0.610189 -1.011183 9 6 0 0.585372 -0.619161 0.630752 10 6 0 0.872895 0.808194 0.531894 11 6 0 -0.632486 -1.079073 1.063497 12 6 0 -0.069975 1.741630 0.875491 13 1 0 -1.263696 -0.524229 1.749868 14 1 0 -0.879601 -2.133072 1.057943 15 1 0 -0.901990 1.546060 1.542100 16 1 0 0.032621 2.787934 0.612219 17 16 0 -1.969909 -0.181840 -0.646543 18 8 0 -1.460511 1.177254 -0.561174 19 8 0 -3.241914 -0.686625 -0.239117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.429438 2.822773 0.000000 4 C 1.448001 2.437280 1.354173 0.000000 5 H 1.090162 2.136950 3.391928 2.179469 0.000000 6 H 2.134632 1.089255 3.911966 3.437632 2.491509 7 H 3.432845 3.913264 1.090639 2.135005 4.304888 8 H 2.180727 3.397261 2.138340 1.087670 2.463470 9 C 2.458258 1.461106 2.503361 2.862133 3.458443 10 C 2.848573 2.496922 1.458712 2.457018 3.937764 11 C 3.695569 2.459893 3.770182 4.228736 4.592821 12 C 4.214597 3.760851 2.456638 3.693351 5.303416 13 H 4.604028 3.444228 4.233103 4.934655 5.556076 14 H 4.052121 2.705853 4.644805 4.875221 4.770878 15 H 4.925699 4.220565 3.457360 4.615549 6.008975 16 H 4.860705 4.631887 2.710223 4.052829 5.923603 17 S 4.804423 3.879897 4.359605 5.013972 5.699700 18 O 4.783241 4.138770 3.613303 4.562925 5.785137 19 O 6.000571 4.913572 5.694126 6.347625 6.850547 6 7 8 9 10 6 H 0.000000 7 H 5.002394 0.000000 8 H 4.306827 2.495354 0.000000 9 C 2.183230 3.476067 3.948810 0.000000 10 C 3.470635 2.182162 3.456651 1.459378 0.000000 11 C 2.663936 4.641320 5.314673 1.371848 2.471953 12 C 4.633361 2.660321 4.591045 2.462258 1.370536 13 H 3.700476 4.940048 6.016129 2.163443 2.797112 14 H 2.453154 5.590363 5.935087 2.149550 3.463960 15 H 4.923602 3.719288 5.570529 2.780465 2.171447 16 H 5.576231 2.462716 4.774901 3.451692 2.152182 17 S 4.209184 4.963850 5.993339 2.890016 3.232710 18 O 4.784582 3.949663 5.468306 2.972109 2.603034 19 O 5.010574 6.299247 7.358026 3.925474 4.445289 11 12 13 14 15 11 C 0.000000 12 C 2.882383 0.000000 13 H 1.085073 2.706219 0.000000 14 H 1.082595 3.962588 1.792949 0.000000 15 H 2.681980 1.083912 2.111893 3.710919 0.000000 16 H 3.949654 1.083785 3.734315 5.024652 1.811196 17 S 2.349035 3.102591 2.521657 2.810934 2.986008 18 O 2.901068 2.077527 2.876577 3.730584 2.207198 19 O 2.942777 4.147285 2.809943 3.058610 3.692270 16 17 18 19 16 H 0.000000 17 S 3.796599 0.000000 18 O 2.490097 1.453930 0.000000 19 O 4.849733 1.427866 2.598300 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 2.718793 -1.139596 -0.451086 2 6 0 1.565670 -1.555285 0.124691 3 6 0 2.130436 1.197375 -0.143552 4 6 0 3.010595 0.271580 -0.593007 5 1 0 3.457901 -1.848964 -0.823871 6 1 0 1.337091 -2.614428 0.236244 7 1 0 2.327816 2.264878 -0.248302 8 1 0 3.947563 0.552941 -1.068351 9 6 0 0.584683 -0.606390 0.646318 10 6 0 0.885427 0.815490 0.513682 11 6 0 -0.631514 -1.044335 1.105704 12 6 0 -0.042770 1.765763 0.851023 13 1 0 -1.247081 -0.468757 1.789202 14 1 0 -0.889512 -2.095550 1.125608 15 1 0 -0.867114 1.592845 1.533242 16 1 0 0.066799 2.805250 0.564577 17 16 0 -1.984009 -0.168581 -0.603617 18 8 0 -1.459486 1.186522 -0.553794 19 8 0 -3.255169 -0.651338 -0.167844 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113561 0.6908152 0.5919048 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137774852496 -2.153523461841 -0.852428093739 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 2.958687796397 -2.939062219814 0.235632434411 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 4.025940900053 2.262710525545 -0.271274903543 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 5.689199674945 0.513212207688 -1.120620559925 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 H5 Shell 5 S 6 bf 17 - 17 6.534486229990 -3.494034793961 -1.556890293677 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 H6 Shell 6 S 6 bf 18 - 18 2.526734960120 -4.940552107882 0.446437093373 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 H7 Shell 7 S 6 bf 19 - 19 4.398934240813 4.279999009041 -0.469222846577 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 20 - 20 7.459812646582 1.044907112886 -2.018891609240 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 C9 Shell 9 SP 6 bf 21 - 24 1.104890682580 -1.145911731224 1.221364600252 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 C10 Shell 10 SP 6 bf 25 - 28 1.673214587653 1.541053287433 0.970717763711 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 29 - 32 -1.193388663178 -1.973507318814 2.089476948252 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 C12 Shell 12 SP 6 bf 33 - 36 -0.080824298063 3.336808402882 1.608200793074 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 H13 Shell 13 S 6 bf 37 - 37 -2.356642047878 -0.885822470039 3.381101387569 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 H14 Shell 14 S 6 bf 38 - 38 -1.680934761954 -3.960015079080 2.127091069470 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 H15 Shell 15 S 6 bf 39 - 39 -1.638607209416 3.010040856163 2.897407320041 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 40 - 40 0.126231582318 5.301154738368 1.066896235906 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 S17 Shell 17 SPD 6 bf 41 - 49 -3.749233025443 -0.318572766186 -1.140671759182 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 O18 Shell 18 SP 6 bf 50 - 53 -2.758029510198 2.242201572603 -1.046519759023 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 -6.151378043652 -1.230850467310 -0.317179504092 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 337.3127348471 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 3\SO2_TS_napth_Diels_1.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=1902639. 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) = -0.372777353726E-02 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9999 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=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.48D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16873 -1.10168 -1.08057 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 Alpha occ. eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40142 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02282 0.03063 0.04074 Alpha virt. eigenvalues -- 0.08867 0.10092 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22268 0.23445 0.27923 0.28863 Alpha virt. eigenvalues -- 0.29452 0.29987 0.33107 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16873 -1.10168 -1.08057 -1.01845 -0.99244 1 1 C 1S 0.00815 0.29038 -0.16794 0.37551 -0.14890 2 1PX -0.00531 -0.08267 0.03734 -0.01594 0.09562 3 1PY 0.00230 0.06404 -0.03372 0.06207 0.10133 4 1PZ 0.00229 0.04142 -0.01940 0.00850 -0.04710 5 2 C 1S 0.02043 0.31352 -0.15234 0.15300 -0.36895 6 1PX -0.01010 0.00934 -0.02581 0.16206 0.04617 7 1PY 0.00877 0.11233 -0.04612 0.01500 -0.01341 8 1PZ 0.00328 -0.00477 0.01082 -0.07969 -0.02225 9 3 C 1S 0.01234 0.31331 -0.14641 0.12574 0.39193 10 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02508 11 1PY -0.00487 -0.10195 0.05336 -0.09071 0.00508 12 1PZ 0.00258 0.01689 0.00182 -0.06991 0.01299 13 4 C 1S 0.00692 0.28446 -0.16344 0.35598 0.19452 14 1PX -0.00475 -0.10052 0.04689 -0.03777 -0.05233 15 1PY -0.00079 -0.01982 0.01453 -0.06050 0.13276 16 1PZ 0.00206 0.05061 -0.02434 0.01931 0.02717 17 5 H 1S 0.00148 0.08375 -0.05255 0.14490 -0.06085 18 6 H 1S 0.00777 0.09559 -0.04691 0.04019 -0.16973 19 7 H 1S 0.00348 0.09743 -0.04403 0.02714 0.18068 20 8 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07827 21 9 C 1S 0.06746 0.38693 -0.10604 -0.27093 -0.31981 22 1PX -0.02934 0.04238 -0.05037 0.15110 0.04395 23 1PY 0.00787 0.04434 0.00587 -0.07190 0.19086 24 1PZ -0.00164 -0.03435 0.01766 -0.06425 -0.00618 25 10 C 1S 0.04701 0.38664 -0.09384 -0.29621 0.27744 26 1PX -0.02074 0.01402 -0.05371 0.17127 0.05059 27 1PY -0.01160 -0.05883 0.02785 -0.02851 0.20613 28 1PZ 0.00198 -0.02345 0.01598 -0.07353 -0.03552 29 11 C 1S 0.09245 0.17712 -0.02935 -0.29953 -0.30795 30 1PX -0.01508 0.09345 -0.01915 -0.07319 -0.10421 31 1PY 0.02790 0.04498 0.00930 -0.06394 0.01430 32 1PZ -0.02720 -0.03525 0.00458 0.01836 0.03989 33 12 C 1S 0.03901 0.20250 0.00420 -0.35196 0.29783 34 1PX -0.00704 0.05691 -0.03670 -0.04905 0.08985 35 1PY -0.02375 -0.08028 0.00043 0.08843 -0.01652 36 1PZ -0.00396 -0.02788 -0.00589 0.00473 -0.03659 37 13 H 1S 0.05519 0.06383 -0.00559 -0.13607 -0.09489 38 14 H 1S 0.03372 0.05444 -0.01881 -0.10069 -0.13834 39 15 H 1S 0.03050 0.07831 0.01718 -0.15475 0.09022 40 16 H 1S 0.00918 0.06775 0.00090 -0.12345 0.14049 41 17 S 1S 0.62414 -0.03479 0.04120 0.03667 -0.00784 42 1PX -0.15328 0.15561 0.28713 -0.00745 -0.03909 43 1PY 0.12468 0.09543 0.32012 0.08976 0.01915 44 1PZ 0.11722 -0.01000 -0.05762 -0.04703 -0.01499 45 1D 0 -0.05507 0.00334 -0.01126 -0.01131 -0.00327 46 1D+1 -0.02963 0.01632 0.02714 -0.00320 -0.00484 47 1D-1 -0.01113 0.00664 0.01361 0.00006 0.00207 48 1D+2 0.00546 -0.02480 -0.07263 -0.01775 0.00298 49 1D-2 0.07480 -0.00616 0.00816 0.01073 0.00621 50 18 O 1S 0.40301 0.17235 0.59204 0.15135 0.03339 51 1PX -0.10521 0.01915 -0.04833 -0.06494 0.01665 52 1PY -0.21447 -0.04580 -0.17578 -0.05216 0.01445 53 1PZ 0.01632 0.01603 -0.00722 -0.04664 0.01549 54 19 O 1S 0.47654 -0.24408 -0.49697 -0.03443 0.04952 55 1PX 0.23624 -0.07415 -0.13658 -0.01029 0.00386 56 1PY 0.11710 -0.02570 -0.02515 0.01212 0.00986 57 1PZ -0.06823 0.03240 0.05098 -0.00946 -0.00913 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71677 1 1 C 1S 0.30816 0.26575 0.10560 0.14542 -0.19175 2 1PX -0.08558 0.18383 0.14761 0.00135 -0.05211 3 1PY -0.16065 0.08741 0.17028 -0.11661 0.12763 4 1PZ 0.04256 -0.09418 -0.07209 -0.00367 0.02521 5 2 C 1S 0.26835 -0.20909 -0.29715 -0.04866 0.12728 6 1PX 0.17805 0.11897 0.02563 0.16424 -0.19338 7 1PY -0.03351 -0.05229 0.20079 -0.04617 0.03842 8 1PZ -0.08745 -0.06514 -0.00815 -0.09061 0.09387 9 3 C 1S -0.29640 -0.17198 -0.28256 0.08110 -0.10916 10 1PX -0.14322 0.15734 -0.06828 -0.15537 0.19427 11 1PY 0.05004 -0.02312 -0.18796 0.05887 -0.06537 12 1PZ 0.07048 -0.08485 0.03767 0.08280 -0.10092 13 4 C 1S -0.25340 0.30966 0.09793 -0.16779 0.18872 14 1PX 0.03509 0.12680 0.06213 -0.05788 0.07495 15 1PY -0.20857 -0.13698 -0.22855 -0.06905 0.10494 16 1PZ -0.01925 -0.06663 -0.03095 0.02955 -0.03904 17 5 H 1S 0.15552 0.17756 0.05645 0.11268 -0.16630 18 6 H 1S 0.11190 -0.08051 -0.25494 -0.02146 0.06552 19 7 H 1S -0.12272 -0.06708 -0.24895 0.04955 -0.06184 20 8 H 1S -0.12190 0.19838 0.04968 -0.12428 0.15277 21 9 C 1S -0.15305 -0.16658 0.20028 -0.16261 0.13014 22 1PX 0.14890 -0.23832 0.02314 -0.05169 0.10685 23 1PY 0.04239 -0.03093 0.31806 0.09739 -0.10792 24 1PZ -0.06095 0.10572 0.00149 0.00067 -0.07645 25 10 C 1S 0.10519 -0.20154 0.22711 0.13989 -0.15581 26 1PX -0.14442 -0.18320 -0.10339 0.08942 -0.12488 27 1PY 0.13546 0.11253 -0.28261 0.08293 -0.06002 28 1PZ 0.06295 0.08344 0.06120 -0.03758 0.06836 29 11 C 1S -0.32729 0.32718 -0.16771 0.10094 -0.24094 30 1PX -0.03947 -0.09166 0.07833 -0.16434 0.11441 31 1PY 0.00041 0.01057 0.15468 0.00907 0.03072 32 1PZ 0.01143 0.05289 -0.03181 0.01548 -0.11701 33 12 C 1S 0.37823 0.26301 -0.15396 -0.11644 0.20960 34 1PX 0.01655 -0.09876 0.03091 0.14314 -0.11429 35 1PY 0.00056 0.04046 -0.18317 -0.06417 0.09306 36 1PZ -0.00078 0.05377 0.00329 -0.01974 0.09786 37 13 H 1S -0.12881 0.21035 -0.07592 0.10792 -0.17717 38 14 H 1S -0.14469 0.15787 -0.17706 0.06744 -0.15042 39 15 H 1S 0.16104 0.18875 -0.07484 -0.11666 0.17106 40 16 H 1S 0.17366 0.12867 -0.17567 -0.08342 0.13064 41 17 S 1S -0.03712 0.01421 0.00791 0.41390 0.31700 42 1PX -0.04397 0.04525 -0.00498 0.07479 0.00703 43 1PY 0.01866 -0.04693 0.01637 -0.03754 -0.00532 44 1PZ -0.01790 0.06679 -0.02189 0.00021 -0.04346 45 1D 0 -0.00343 0.01118 -0.00360 0.00861 -0.00013 46 1D+1 -0.00511 0.00716 -0.00103 0.00660 0.00162 47 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 48 1D+2 0.00529 0.00478 0.00184 -0.00833 0.00241 49 1D-2 0.00601 -0.00886 0.00420 -0.00765 -0.00220 50 18 O 1S 0.05050 -0.04619 -0.03666 -0.41143 -0.30348 51 1PX 0.03124 0.04680 -0.00921 -0.08623 -0.05598 52 1PY 0.03599 0.02006 -0.03587 -0.24657 -0.16212 53 1PZ 0.03221 0.06666 -0.02039 -0.03959 0.01663 54 19 O 1S 0.06760 -0.04542 0.00983 -0.41210 -0.29645 55 1PX -0.00663 0.01563 -0.00521 0.19168 0.15652 56 1PY 0.00846 -0.01254 0.00731 0.05160 0.06853 57 1PZ -0.00957 0.02528 -0.01153 -0.04629 -0.07744 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56140 -0.54490 1 1 C 1S 0.03270 -0.03112 0.18268 0.00425 -0.02844 2 1PX 0.27514 -0.12694 0.10997 0.00959 0.16920 3 1PY -0.18981 -0.27660 -0.12773 0.00345 -0.10031 4 1PZ -0.14154 0.06506 -0.05645 -0.09733 -0.02896 5 2 C 1S 0.00751 0.07970 -0.17719 -0.00423 0.00148 6 1PX -0.12527 0.20476 0.06594 -0.09701 -0.06573 7 1PY -0.25009 -0.18301 0.20866 0.02374 -0.07551 8 1PZ 0.05741 -0.09874 -0.03374 -0.08256 0.11046 9 3 C 1S 0.00205 0.07564 0.17456 0.00557 0.01405 10 1PX -0.00480 0.25131 0.03361 -0.08453 -0.05746 11 1PY 0.27969 0.06211 0.22374 0.04683 0.00837 12 1PZ 0.00069 -0.12405 -0.01631 -0.08627 0.08618 13 4 C 1S 0.04182 -0.02306 -0.19246 -0.01158 -0.01727 14 1PX 0.32492 -0.00225 -0.13981 0.00303 0.14050 15 1PY 0.04231 0.31659 -0.03664 -0.02911 0.02775 16 1PZ -0.16629 0.00447 0.07113 -0.09385 -0.02218 17 5 H 1S 0.25362 0.03099 0.21561 0.02954 0.12430 18 6 H 1S 0.17875 0.11332 -0.24418 -0.01020 0.07234 19 7 H 1S 0.17838 0.10809 0.25044 0.03101 0.00013 20 8 H 1S 0.25656 0.03840 -0.20746 0.01933 0.09045 21 9 C 1S 0.10299 -0.02734 0.21073 0.00370 0.03515 22 1PX -0.15025 -0.07588 -0.14926 -0.06063 0.17258 23 1PY -0.07303 0.27014 -0.03601 -0.01858 0.08690 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0.00321 0.01828 -0.30813 -0.12379 44 1PZ -0.10654 0.12520 -0.02459 0.27358 0.02486 45 1D 0 -0.01296 0.00984 -0.00221 0.01954 0.00900 46 1D+1 -0.00109 0.00386 0.00299 -0.01031 -0.02039 47 1D-1 -0.00620 0.01343 0.00594 0.00225 -0.00238 48 1D+2 -0.00130 0.00341 0.00630 0.03315 0.04814 49 1D-2 0.00734 0.00049 -0.00742 0.03788 -0.02843 50 18 O 1S -0.01705 -0.02839 -0.01984 0.12517 0.22123 51 1PX -0.02629 0.04999 -0.03850 0.42059 -0.07976 52 1PY -0.04988 -0.03384 0.02350 0.08986 0.47017 53 1PZ -0.11511 0.14722 0.01703 0.27906 0.06464 54 19 O 1S 0.03598 0.03205 -0.02087 -0.06366 -0.31542 55 1PX -0.04656 -0.01053 0.00256 0.27856 0.38455 56 1PY 0.00607 -0.00710 0.03692 -0.20128 0.17817 57 1PZ -0.05935 0.09074 -0.04088 0.17371 -0.18977 16 17 18 19 20 O O O O O Eigenvalues -- -0.54018 -0.53152 -0.51863 -0.51312 -0.49682 1 1 C 1S -0.02330 0.02695 0.03764 -0.05882 0.00801 2 1PX 0.20287 -0.22866 -0.12252 -0.10155 0.11274 3 1PY 0.01524 0.07472 0.17680 -0.02854 0.30332 4 1PZ -0.07563 0.13369 0.05223 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1PZ 0.34479 0.01219 0.26331 0.04898 -0.04000 45 1D 0 0.02517 0.00338 0.01994 0.01324 -0.00745 46 1D+1 -0.00742 -0.00589 -0.02289 -0.00838 0.00146 47 1D-1 0.03560 -0.00643 0.02978 -0.00829 -0.01525 48 1D+2 -0.04123 0.00034 0.02529 0.00631 -0.00607 49 1D-2 -0.03919 -0.00125 -0.06338 -0.01590 0.05733 50 18 O 1S -0.16470 0.02514 0.01465 -0.00377 0.05781 51 1PX -0.19829 -0.01108 -0.20881 -0.02430 0.17640 52 1PY -0.20215 0.03696 0.17315 0.03489 -0.02627 53 1PZ 0.33166 -0.03087 0.28030 -0.05412 -0.05885 54 19 O 1S 0.08913 -0.02427 -0.14031 -0.00536 0.01101 55 1PX -0.13412 0.03736 0.13289 0.00417 0.10333 56 1PY 0.13573 0.01143 0.36532 0.06506 -0.26204 57 1PZ 0.40541 0.00889 0.15489 0.07314 -0.04540 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 1 1 C 1S 0.00769 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10789 -0.27343 -0.08997 0.02541 -0.01671 3 1PY -0.15889 0.04003 0.02185 0.30215 -0.04343 4 1PZ 0.29496 0.12312 -0.25729 0.06164 0.02578 5 2 C 1S -0.04254 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11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.633161 Mulliken charges: 1 1 C -0.055113 2 C -0.259784 3 C -0.069793 4 C -0.221130 5 H 0.141274 6 H 0.160585 7 H 0.143323 8 H 0.154486 9 C 0.204496 10 C -0.142527 11 C -0.543444 12 C -0.089178 13 H 0.178574 14 H 0.176688 15 H 0.147597 16 H 0.147760 17 S 1.198151 18 O -0.638805 19 O -0.633161 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086161 2 C -0.099198 3 C 0.073530 4 C -0.066644 9 C 0.204496 10 C -0.142527 11 C -0.188183 12 C 0.206179 17 S 1.198151 18 O -0.638805 19 O -0.633161 APT charges: 1 1 C 0.118547 2 C -0.407765 3 C 0.039148 4 C -0.438943 5 H 0.172901 6 H 0.183923 7 H 0.161258 8 H 0.201002 9 C 0.488839 10 C -0.430076 11 C -0.885560 12 C 0.039306 13 H 0.186823 14 H 0.227724 15 H 0.129434 16 H 0.185740 17 S 1.399881 18 O -0.536302 19 O -0.835895 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291448 2 C -0.223842 3 C 0.200406 4 C -0.237940 9 C 0.488839 10 C -0.430076 11 C -0.471014 12 C 0.354479 17 S 1.399881 18 O -0.536302 19 O -0.835895 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8208 Y= 0.5584 Z= -0.3792 Tot= 2.9004 N-N= 3.373127348471D+02 E-N=-6.031422585751D+02 KE=-3.430467337264D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168732 -0.903623 2 O -1.101679 -1.079830 3 O -1.080568 -0.893090 4 O -1.018449 -1.014048 5 O -0.992436 -1.003335 6 O -0.905685 -0.908853 7 O -0.848907 -0.859792 8 O -0.775898 -0.777239 9 O -0.747677 -0.660457 10 O -0.716775 -0.679361 11 O -0.636859 -0.621372 12 O -0.613535 -0.578995 13 O -0.593758 -0.609629 14 O -0.561402 -0.453674 15 O -0.544896 -0.420849 16 O -0.540176 -0.425649 17 O -0.531519 -0.525533 18 O -0.518628 -0.427123 19 O -0.513120 -0.530807 20 O -0.496816 -0.469513 21 O -0.481661 -0.445766 22 O -0.457807 -0.442640 23 O -0.443667 -0.332507 24 O -0.436216 -0.436615 25 O -0.427616 -0.277556 26 O -0.401417 -0.384028 27 O -0.380391 -0.366195 28 O -0.343876 -0.288728 29 O -0.312832 -0.335530 30 V -0.038826 -0.289046 31 V -0.013118 -0.177994 32 V 0.022816 -0.163582 33 V 0.030632 -0.238990 34 V 0.040740 -0.195634 35 V 0.088666 -0.205903 36 V 0.100921 -0.068839 37 V 0.138642 -0.214489 38 V 0.140113 -0.210250 39 V 0.156065 -0.225794 40 V 0.165489 -0.197083 41 V 0.179584 -0.216209 42 V 0.185503 -0.207823 43 V 0.189862 -0.214364 44 V 0.203148 -0.217397 45 V 0.205690 -0.238997 46 V 0.209842 -0.244581 47 V 0.210876 -0.255891 48 V 0.212358 -0.238425 49 V 0.219693 -0.221972 50 V 0.221227 -0.212580 51 V 0.222685 -0.224494 52 V 0.234449 -0.256044 53 V 0.279228 -0.063806 54 V 0.288629 -0.119637 55 V 0.294523 -0.095717 56 V 0.299868 -0.102748 57 V 0.331074 -0.035814 Total kinetic energy from orbitals=-3.430467337264D+01 Exact polarizability: 159.973 11.125 117.260 -17.454 0.062 47.186 Approx polarizability: 127.264 14.941 106.602 -18.809 -1.833 37.923 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 --- -351.5895 -1.5982 -0.6730 -0.2981 0.1164 0.5215 Low frequencies --- 0.9803 66.1121 95.9988 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2683266 37.4025102 41.2770896 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 -- -351.5895 66.1121 95.9988 Red. masses -- 7.2525 7.5107 5.8465 Frc consts -- 0.5282 0.0193 0.0317 IR Inten -- 33.3347 3.0359 0.9182 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 4 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 5 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 6 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 7 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 8 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 9 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 10 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 11 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 12 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 13 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 14 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 15 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 16 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 17 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 18 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 19 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 4 5 6 A A A Frequencies -- 107.7757 158.3024 218.2696 Red. masses -- 5.0016 13.1269 5.5505 Frc consts -- 0.0342 0.1938 0.1558 IR Inten -- 3.9403 6.9577 38.8146 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 4 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 5 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 6 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 7 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 8 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 9 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 10 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 11 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 12 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 13 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 14 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 15 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 16 1 -0.11 -0.09 0.17 0.04 0.01 -0.14 0.22 0.13 0.33 17 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 18 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 19 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 7 8 9 A A A Frequencies -- 239.2770 291.7588 304.0086 Red. masses -- 3.7026 10.5456 10.8846 Frc consts -- 0.1249 0.5289 0.5927 IR Inten -- 8.2858 42.1381 109.5260 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 -0.01 0.02 0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 -0.04 0.02 -0.05 3 6 0.12 -0.01 0.19 -0.03 0.00 0.01 -0.01 0.03 -0.07 4 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 0.04 0.02 0.04 5 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 -0.02 0.02 0.00 6 1 0.22 0.00 0.38 0.04 0.00 0.05 -0.10 0.03 -0.16 7 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 -0.05 0.03 -0.16 8 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 0.08 0.00 0.11 9 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 0.01 0.03 0.03 10 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 0.04 0.01 -0.02 11 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 0.05 0.12 0.18 12 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 -0.05 -0.07 0.01 13 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 0.02 0.30 -0.02 14 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 -0.03 0.15 0.34 15 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 0.14 -0.14 0.24 16 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 -0.19 -0.07 -0.04 17 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 -0.25 0.13 -0.20 18 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 0.47 -0.19 0.20 19 8 -0.02 -0.06 0.02 0.00 -0.31 -0.11 0.01 -0.22 0.09 10 11 12 A A A Frequencies -- 348.0350 419.6509 436.5503 Red. masses -- 2.7380 2.6537 2.5806 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6237 4.4557 8.3260 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 0.07 0.09 0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 0.03 -0.04 -0.07 -0.08 0.02 -0.13 3 6 0.04 0.01 0.00 -0.04 -0.01 0.08 0.06 -0.01 0.05 4 6 0.02 -0.01 -0.03 -0.03 0.10 -0.08 -0.07 -0.05 -0.12 5 1 0.04 0.00 0.00 0.20 0.14 0.22 0.21 -0.07 0.48 6 1 0.04 -0.03 0.03 0.12 -0.06 -0.14 -0.23 0.04 -0.29 7 1 0.05 0.01 0.03 -0.13 0.02 0.16 0.08 -0.02 -0.02 8 1 0.01 -0.01 -0.05 -0.14 0.16 -0.24 -0.24 -0.07 -0.47 9 6 0.05 -0.01 -0.04 -0.06 -0.15 -0.03 0.03 0.07 -0.01 10 6 0.06 -0.02 -0.02 0.00 -0.15 0.06 0.08 0.07 0.15 11 6 -0.03 0.24 0.01 -0.11 0.08 0.06 0.08 -0.03 0.02 12 6 -0.10 -0.21 0.11 0.13 0.01 -0.09 -0.09 -0.01 -0.03 13 1 0.14 0.46 0.00 0.06 0.31 0.04 0.08 -0.15 0.11 14 1 -0.21 0.29 0.20 -0.34 0.14 0.22 0.13 -0.04 -0.13 15 1 -0.06 -0.48 0.10 0.04 0.28 -0.13 -0.11 -0.07 -0.06 16 1 -0.29 -0.14 0.30 0.36 -0.04 -0.22 -0.20 -0.02 -0.09 17 16 0.00 -0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 18 8 -0.05 0.04 -0.09 -0.01 0.00 0.03 -0.02 0.01 0.00 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 13 14 15 A A A Frequencies -- 448.2589 489.3925 558.2150 Red. masses -- 2.8237 4.8020 6.7800 Frc consts -- 0.3343 0.6776 1.2448 IR Inten -- 7.6005 0.5115 1.3802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 -0.12 0.16 0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 -0.13 0.14 0.06 0.12 0.33 -0.05 3 6 -0.07 -0.02 -0.14 0.18 0.06 -0.07 -0.03 -0.35 0.02 4 6 0.07 0.01 0.08 0.17 0.08 -0.11 0.24 -0.08 -0.12 5 1 -0.11 0.02 -0.24 -0.18 0.03 0.17 0.10 -0.22 -0.05 6 1 -0.16 0.01 -0.39 -0.03 0.11 0.03 0.13 0.31 0.00 7 1 -0.30 -0.01 -0.52 0.11 0.08 0.03 -0.01 -0.33 0.05 8 1 0.08 0.03 0.12 0.18 -0.08 -0.14 0.18 0.17 -0.07 9 6 0.09 -0.02 0.22 -0.18 0.02 0.08 -0.15 0.05 0.05 10 6 0.10 -0.03 0.19 0.15 -0.07 -0.10 -0.16 0.02 0.06 11 6 -0.05 0.04 -0.07 -0.14 -0.15 0.09 -0.15 0.00 0.09 12 6 0.03 -0.03 -0.02 0.07 -0.20 -0.04 -0.12 0.08 0.09 13 1 -0.05 -0.02 -0.01 -0.28 -0.36 0.13 -0.15 -0.01 0.10 14 1 -0.14 0.05 -0.26 0.03 -0.20 -0.05 -0.13 0.00 0.11 15 1 0.07 0.08 0.05 0.15 -0.41 0.00 -0.14 0.10 0.08 16 1 -0.05 -0.09 -0.29 -0.11 -0.16 0.07 -0.07 0.09 0.12 17 16 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 18 8 -0.04 0.02 -0.04 -0.02 0.02 -0.01 0.00 0.01 -0.01 19 8 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 707.5461 712.6808 747.4888 Red. masses -- 1.4205 1.7288 1.1258 Frc consts -- 0.4190 0.5174 0.3706 IR Inten -- 21.3704 0.7013 7.5492 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.01 0.00 0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 4 6 -0.03 0.00 -0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 5 1 0.08 0.01 0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 6 1 -0.05 -0.01 -0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 7 1 0.17 0.00 0.37 0.04 0.00 0.09 0.05 0.00 0.10 8 1 0.02 0.01 0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 9 6 0.05 -0.01 0.09 0.07 -0.01 0.16 0.03 0.00 0.05 10 6 -0.05 -0.01 -0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 11 6 -0.01 0.01 -0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 12 6 0.03 0.02 0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 13 1 -0.02 -0.03 0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 14 1 -0.05 0.02 -0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 15 1 0.41 0.08 0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 16 1 -0.31 -0.08 -0.43 0.23 0.11 0.45 0.15 0.05 0.24 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 18 8 -0.01 0.00 -0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 813.7889 822.3782 855.4647 Red. masses -- 1.2855 5.2300 2.8850 Frc consts -- 0.5016 2.0840 1.2439 IR Inten -- 51.6898 5.3855 28.6283 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 -0.04 0.04 0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 -0.06 0.14 0.04 3 6 0.03 0.02 0.06 0.03 -0.22 0.01 -0.11 -0.10 0.05 4 6 0.00 -0.01 0.07 0.29 0.09 -0.12 -0.05 -0.01 0.02 5 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 -0.12 -0.05 0.04 6 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 -0.17 0.16 0.04 7 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 -0.18 -0.08 0.14 8 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 -0.08 0.11 0.05 9 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 0.07 0.11 -0.04 10 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 0.01 -0.13 -0.02 11 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 0.11 0.09 -0.04 12 6 0.02 0.01 0.01 -0.11 0.10 0.07 0.07 -0.12 -0.01 13 1 0.15 -0.08 0.24 0.34 0.16 0.01 0.10 -0.18 0.15 14 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 0.56 -0.04 0.05 15 1 0.15 -0.02 0.17 -0.09 0.25 0.12 0.13 0.14 0.11 16 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 0.50 -0.13 0.03 17 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 18 8 0.00 0.01 -0.01 0.00 0.00 -0.01 0.03 0.12 -0.03 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.02 22 23 24 A A A Frequencies -- 893.3554 897.8429 945.4821 Red. masses -- 4.4512 1.6010 1.5382 Frc consts -- 2.0930 0.7604 0.8102 IR Inten -- 84.3346 16.3803 6.3014 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.03 0.00 0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 0.04 0.04 0.11 -0.02 0.10 0.03 3 6 0.06 0.09 -0.07 -0.04 0.00 -0.07 -0.03 -0.04 0.05 4 6 0.01 0.00 -0.07 -0.04 0.00 -0.06 -0.04 -0.02 0.00 5 1 0.08 0.06 -0.08 -0.20 -0.03 -0.33 -0.02 -0.06 0.18 6 1 -0.03 -0.13 -0.33 -0.31 0.04 -0.53 -0.08 0.09 -0.02 7 1 0.25 0.07 0.09 0.22 0.00 0.42 -0.10 -0.04 -0.12 8 1 0.21 -0.10 0.26 0.16 -0.01 0.32 -0.01 0.03 0.11 9 6 -0.02 -0.05 0.00 -0.04 0.01 -0.08 0.03 -0.02 0.02 10 6 0.04 0.06 0.05 0.03 0.00 0.06 0.02 0.00 -0.01 11 6 -0.10 -0.07 0.04 0.02 -0.01 0.00 0.05 -0.11 -0.05 12 6 -0.06 0.11 0.02 0.00 -0.03 0.00 0.06 0.04 -0.06 13 1 0.14 -0.12 0.31 0.15 0.07 0.06 0.46 0.40 -0.05 14 1 -0.03 -0.09 0.35 -0.10 0.02 -0.02 -0.42 0.05 0.18 15 1 0.05 0.10 0.16 -0.08 0.04 -0.08 0.17 -0.38 0.02 16 1 0.05 0.17 0.30 0.03 -0.06 -0.10 -0.23 0.12 0.20 17 16 0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 -0.01 0.00 18 8 0.10 0.29 -0.03 -0.02 -0.05 0.01 0.01 0.02 0.00 19 8 -0.19 -0.09 0.06 0.04 0.02 -0.01 -0.01 -0.01 0.00 25 26 27 A A A Frequencies -- 955.6363 962.5804 985.6926 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0097 1.4709 3.7742 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 4 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 5 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 6 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 7 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 8 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 9 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 10 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 11 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 12 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 13 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 14 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 15 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 16 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 17 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 18 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 19 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5318 1058.0183 1106.3731 Red. masses -- 1.3832 1.2669 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5153 19.8483 4.0098 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.01 0.01 -0.01 0.01 0.02 -0.01 0.01 -0.06 0.00 4 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.10 -0.13 0.05 5 1 0.01 0.02 -0.03 0.00 -0.01 0.00 0.07 0.29 -0.03 6 1 0.07 -0.02 0.07 -0.01 0.00 0.01 0.53 -0.07 -0.28 7 1 0.04 0.01 0.01 0.03 0.01 0.02 0.49 -0.18 -0.27 8 1 0.01 -0.02 0.00 0.01 -0.04 -0.02 -0.04 -0.34 0.02 9 6 0.02 0.00 0.04 0.00 0.00 -0.01 0.01 -0.04 -0.01 10 6 0.00 0.00 0.00 0.01 0.00 0.04 0.02 0.03 -0.01 11 6 -0.08 0.01 -0.09 0.02 -0.01 0.03 0.00 0.02 0.01 12 6 -0.01 0.02 -0.01 -0.08 -0.01 -0.09 -0.01 -0.01 0.01 13 1 0.43 -0.20 0.55 -0.11 0.06 -0.15 -0.06 -0.02 -0.02 14 1 0.31 -0.08 0.54 -0.11 0.02 -0.13 0.05 0.00 -0.05 15 1 0.07 0.02 0.10 0.43 0.16 0.56 -0.02 0.05 0.01 16 1 0.06 0.04 0.11 0.38 0.10 0.47 0.05 -0.02 -0.02 17 16 -0.03 0.02 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 -0.03 -0.05 -0.01 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.07 0.03 -0.02 0.04 0.02 -0.01 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9219 1178.5430 1194.4472 Red. masses -- 1.3700 11.5531 1.0587 Frc consts -- 1.0991 9.4545 0.8900 IR Inten -- 11.9845 266.7757 1.8179 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 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 3 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 -0.01 0.01 0.01 4 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.34 0.45 -0.17 0.13 0.19 -0.07 -0.36 -0.48 0.18 6 1 -0.29 0.02 0.15 -0.11 0.02 0.06 0.24 -0.08 -0.12 7 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 0.27 -0.05 -0.14 8 1 -0.13 0.53 0.07 -0.05 0.21 0.02 -0.14 0.63 0.08 9 6 -0.02 0.08 0.02 -0.01 0.02 0.01 0.01 -0.04 -0.01 10 6 0.05 0.06 -0.04 0.00 0.04 0.01 0.03 0.03 -0.01 11 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 12 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 -0.01 0.00 0.00 13 1 0.04 0.05 -0.01 0.11 -0.12 0.20 -0.03 -0.03 0.01 14 1 -0.18 0.01 0.07 -0.03 0.01 0.25 0.02 -0.01 0.00 15 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 0.04 0.01 16 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 0.03 0.00 -0.01 17 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 18 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 19 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4452 1301.9286 1322.5871 Red. masses -- 1.3234 1.1477 1.2030 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0046 27.1089 23.0309 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 4 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 5 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 6 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 7 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 8 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 9 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 10 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 11 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 12 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 13 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 14 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 15 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 16 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 37 38 39 A A A Frequencies -- 1359.6732 1382.1794 1448.1033 Red. masses -- 1.9049 1.9546 6.5210 Frc consts -- 2.0749 2.2000 8.0568 IR Inten -- 7.1984 14.5330 16.7520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 0.09 0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 0.10 0.06 -0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 4 6 0.03 -0.07 -0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 5 1 0.28 0.36 -0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 6 1 0.21 -0.01 -0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 7 1 -0.13 0.09 0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 8 1 -0.08 0.42 0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 9 6 0.04 -0.09 -0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 10 6 -0.08 -0.06 0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 11 6 0.06 0.04 -0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 12 6 -0.04 0.07 0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 13 1 -0.13 -0.23 0.02 0.04 0.17 -0.03 0.06 0.04 0.00 14 1 -0.11 0.07 0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 15 1 0.06 -0.45 0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 16 1 0.27 -0.03 -0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 17 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 -0.01 -0.01 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 40 41 42 A A A Frequencies -- 1572.7200 1651.0796 1658.8047 Red. masses -- 8.3353 9.6258 9.8552 Frc consts -- 12.1472 15.4605 15.9774 IR Inten -- 140.3174 98.4493 18.0621 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 4 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 5 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 6 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 7 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 8 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 9 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 10 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 11 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 12 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 13 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 14 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 15 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 16 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 17 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2730 2707.7572 2709.9282 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0371 4.7355 4.7331 IR Inten -- 48.6711 34.7864 63.6344 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 7 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 8 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 9 6 0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 12 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 13 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 14 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 15 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 16 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 46 47 48 A A A Frequencies -- 2743.8970 2746.8366 2756.4944 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5862 50.1900 71.7960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 3 6 0.00 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 5 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 6 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 7 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 8 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 14 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 15 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 16 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 49 50 51 A A A Frequencies -- 2761.2187 2765.5636 2776.0024 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8426 4.7895 IR Inten -- 225.1556 209.5151 111.9642 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.01 0.00 4 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 0.01 0.00 0.00 5 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 -0.08 0.08 0.04 6 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 0.04 0.17 -0.02 7 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 -0.01 -0.08 0.01 8 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 -0.11 -0.03 0.05 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.04 -0.04 0.03 12 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 13 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 0.29 -0.28 -0.33 14 1 0.03 0.11 0.00 0.06 0.23 0.00 0.19 0.76 -0.01 15 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 0.10 0.02 -0.09 16 1 0.07 0.69 -0.19 0.02 0.21 -0.06 -0.02 -0.17 0.05 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 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 16 and mass 31.97207 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 -- 897.275842612.480413049.03945 X 0.99981 -0.00228 -0.01922 Y 0.00237 0.99999 0.00492 Z 0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03315 0.02841 Rotational constants (GHZ): 2.01136 0.69082 0.59190 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.2 (Joules/Mol) 82.76773 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.12 155.06 227.76 314.04 (Kelvin) 344.27 419.78 437.40 500.74 603.78 628.10 644.94 704.13 803.15 1018.00 1025.39 1075.47 1170.86 1183.22 1230.82 1285.34 1291.79 1360.34 1374.95 1384.94 1418.19 1497.09 1522.25 1591.82 1678.94 1695.66 1718.54 1829.32 1873.18 1902.91 1956.26 1988.65 2083.49 2262.79 2375.53 2386.65 2495.23 3895.85 3898.98 3947.85 3952.08 3965.98 3972.77 3979.02 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095804 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.224 99.480 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.867 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.857305D-44 -44.066865 -101.467706 Total V=0 0.400157D+17 16.602231 38.228049 Vib (Bot) 0.104641D-57 -57.980296 -133.504566 Vib (Bot) 1 0.312119D+01 0.494321 1.138215 Vib (Bot) 2 0.213944D+01 0.330299 0.760543 Vib (Bot) 3 0.190124D+01 0.279037 0.642507 Vib (Bot) 4 0.127775D+01 0.106445 0.245099 Vib (Bot) 5 0.906891D+00 -0.042445 -0.097733 Vib (Bot) 6 0.819742D+00 -0.086323 -0.198766 Vib (Bot) 7 0.654820D+00 -0.183878 -0.423395 Vib (Bot) 8 0.624145D+00 -0.204714 -0.471372 Vib (Bot) 9 0.530793D+00 -0.275075 -0.633384 Vib (Bot) 10 0.418529D+00 -0.378274 -0.871008 Vib (Bot) 11 0.397079D+00 -0.401123 -0.923621 Vib (Bot) 12 0.383103D+00 -0.416684 -0.959451 Vib (Bot) 13 0.338979D+00 -0.469827 -1.081817 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276861 Vib (V=0) 0.488426D+03 2.688799 6.191189 Vib (V=0) 1 0.366099D+01 0.563598 1.297733 Vib (V=0) 2 0.269709D+01 0.430895 0.992172 Vib (V=0) 3 0.246589D+01 0.391974 0.902553 Vib (V=0) 4 0.187209D+01 0.272328 0.627057 Vib (V=0) 5 0.153559D+01 0.186276 0.428916 Vib (V=0) 6 0.146020D+01 0.164411 0.378571 Vib (V=0) 7 0.132389D+01 0.121851 0.280572 Vib (V=0) 8 0.129972D+01 0.113851 0.262151 Vib (V=0) 9 0.122921D+01 0.089625 0.206368 Vib (V=0) 10 0.115205D+01 0.061471 0.141541 Vib (V=0) 11 0.113849D+01 0.056330 0.129704 Vib (V=0) 12 0.112990D+01 0.053038 0.122125 Vib (V=0) 13 0.110408D+01 0.042999 0.099008 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957012D+06 5.980917 13.771571 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000918 0.000000237 -0.000000137 2 6 -0.000001461 -0.000000616 -0.000002171 3 6 -0.000001315 0.000001200 -0.000002219 4 6 0.000000181 -0.000000497 -0.000001037 5 1 -0.000000055 0.000000107 -0.000000126 6 1 -0.000000029 -0.000000031 0.000000015 7 1 0.000000411 -0.000000023 0.000001039 8 1 0.000000199 -0.000000102 0.000000234 9 6 0.000002508 -0.000001801 0.000000881 10 6 0.000003420 -0.000001105 0.000005866 11 6 -0.000008734 -0.000000490 0.000004226 12 6 -0.000002690 0.000003936 -0.000005593 13 1 0.000000088 0.000000553 -0.000000227 14 1 -0.000000912 0.000000591 -0.000000845 15 1 0.000001184 -0.000002554 0.000000835 16 1 -0.000003709 -0.000000619 -0.000000018 17 16 -0.000004705 -0.000001346 -0.000013130 18 8 0.000006061 0.000004667 0.000003815 19 8 0.000008641 -0.000002105 0.000008592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013130 RMS 0.000003435 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024003 RMS 0.000005652 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04913 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04255 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08475 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11379 0.14278 0.14804 0.14990 0.16466 Eigenvalues --- 0.20327 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26901 0.27405 0.27553 0.27991 0.28044 Eigenvalues --- 0.31119 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49731 0.64045 0.64517 0.67271 0.71104 Eigenvalues --- 0.96904 Eigenvectors required to have negative eigenvalues: R17 D27 D25 D32 R18 1 -0.74607 -0.32288 -0.27507 0.21027 0.16778 D29 A28 R11 R10 R12 1 0.16636 -0.15387 0.12890 -0.11365 0.11283 Angle between quadratic step and forces= 68.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013409 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73633 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R5 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R6 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R7 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R8 2.75657 0.00000 0.00000 0.00000 0.00000 2.75657 R9 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R10 2.75782 0.00000 0.00000 0.00002 0.00002 2.75785 R11 2.59242 0.00001 0.00000 -0.00001 -0.00001 2.59240 R12 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R13 2.05049 0.00000 0.00000 0.00000 0.00000 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04830 0.00000 0.00000 0.00001 0.00001 2.04830 R16 2.04806 0.00000 0.00000 -0.00001 -0.00001 2.04805 R17 3.92596 -0.00001 0.00000 0.00007 0.00007 3.92602 R18 2.74753 0.00000 0.00000 0.00000 0.00000 2.74753 R19 2.69828 0.00000 0.00000 0.00000 0.00000 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A5 2.12249 0.00000 0.00000 0.00000 0.00000 2.12249 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A8 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A9 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A10 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A11 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A12 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A13 2.05098 0.00000 0.00000 -0.00001 -0.00001 2.05097 A14 2.10302 0.00001 0.00000 0.00001 0.00001 2.10303 A15 2.12253 -0.00001 0.00000 -0.00001 -0.00001 2.12252 A16 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A17 2.10298 0.00001 0.00000 0.00001 0.00001 2.10299 A18 2.11018 -0.00002 0.00000 -0.00002 -0.00002 2.11016 A19 2.14663 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12635 0.00000 0.00000 0.00003 0.00003 2.12638 A21 1.94797 0.00000 0.00000 0.00000 0.00000 1.94797 A22 2.16443 -0.00001 0.00000 -0.00005 -0.00005 2.16438 A23 2.13116 0.00001 0.00000 0.00006 0.00006 2.13122 A24 1.67305 -0.00002 0.00000 -0.00001 -0.00001 1.67305 A25 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A26 1.43286 0.00001 0.00000 0.00003 0.00003 1.43289 A27 1.72910 0.00000 0.00000 -0.00007 -0.00007 1.72903 A28 2.24699 0.00000 0.00000 -0.00002 -0.00002 2.24697 A29 2.12827 -0.00002 0.00000 -0.00004 -0.00004 2.12823 D1 -3.14136 0.00000 0.00000 0.00002 0.00002 -3.14134 D2 -0.02015 0.00000 0.00000 0.00002 0.00002 -0.02013 D3 0.00111 0.00000 0.00000 0.00002 0.00002 0.00113 D4 3.12232 0.00000 0.00000 0.00002 0.00002 3.12234 D5 0.00487 0.00000 0.00000 -0.00003 -0.00003 0.00484 D6 -3.13477 0.00000 0.00000 -0.00004 -0.00004 -3.13481 D7 -3.13756 0.00000 0.00000 -0.00002 -0.00002 -3.13759 D8 0.00598 0.00000 0.00000 -0.00004 -0.00004 0.00595 D9 0.01001 0.00000 0.00000 0.00003 0.00003 0.01004 D10 3.02985 0.00000 0.00000 -0.00002 -0.00002 3.02983 D11 3.13207 0.00000 0.00000 0.00003 0.00003 3.13211 D12 -0.13128 0.00000 0.00000 -0.00002 -0.00002 -0.13130 D13 -3.13277 0.00000 0.00000 -0.00003 -0.00003 -3.13280 D14 0.00679 0.00000 0.00000 -0.00002 -0.00002 0.00677 D15 0.02045 0.00000 0.00000 -0.00002 -0.00002 0.02043 D16 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D17 -0.02961 0.00000 0.00000 0.00007 0.00007 -0.02953 D18 -3.03868 0.00000 0.00000 0.00017 0.00017 -3.03852 D19 3.12313 0.00000 0.00000 0.00009 0.00009 3.12322 D20 0.11405 0.00000 0.00000 0.00018 0.00018 0.11423 D21 0.01415 0.00000 0.00000 -0.00008 -0.00008 0.01407 D22 3.02266 0.00000 0.00000 -0.00017 -0.00017 3.02249 D23 -3.00424 0.00000 0.00000 -0.00003 -0.00003 -3.00427 D24 0.00427 0.00000 0.00000 -0.00012 -0.00012 0.00415 D25 2.77207 0.00000 0.00000 0.00018 0.00018 2.77225 D26 0.03355 0.00000 0.00000 0.00004 0.00004 0.03359 D27 -0.49635 0.00000 0.00000 0.00013 0.00013 -0.49622 D28 3.04831 0.00000 0.00000 -0.00001 -0.00001 3.04830 D29 -2.88351 0.00000 0.00000 -0.00008 -0.00008 -2.88359 D30 0.10155 0.00000 0.00000 -0.00004 -0.00004 0.10151 D31 1.92654 0.00000 0.00000 -0.00011 -0.00011 1.92643 D32 0.39427 0.00000 0.00000 0.00001 0.00001 0.39428 D33 -2.90386 0.00000 0.00000 0.00006 0.00006 -2.90380 D34 -1.07887 0.00000 0.00000 -0.00002 -0.00002 -1.07889 D35 0.98836 -0.00002 0.00000 0.00010 0.00010 0.98845 D36 -1.16895 -0.00001 0.00000 0.00015 0.00015 -1.16881 D37 -3.13274 -0.00001 0.00000 0.00014 0.00014 -3.13261 D38 1.82101 -0.00002 0.00000 -0.00060 -0.00060 1.82042 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000617 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-7.761565D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,4) 1.448 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,6) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,9) 1.4611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3542 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0906 -DE/DX = 0.0 ! ! R8 R(3,10) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0877 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4594 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3718 -DE/DX = 0.0 ! ! R12 R(10,12) 1.3705 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0851 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0826 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0839 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0838 -DE/DX = 0.0 ! ! R17 R(12,18) 2.0775 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4539 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,4) 120.8242 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.5297 -DE/DX = 0.0 ! ! A3 A(4,1,5) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,6) 121.3785 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.6094 -DE/DX = 0.0 ! ! A6 A(6,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(4,3,7) 121.309 -DE/DX = 0.0 ! ! A8 A(4,3,10) 121.6886 -DE/DX = 0.0 ! ! A9 A(7,3,10) 116.9992 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.183 -DE/DX = 0.0 ! ! A11 A(1,4,8) 117.9393 -DE/DX = 0.0 ! ! A12 A(3,4,8) 121.8776 -DE/DX = 0.0 ! ! A13 A(2,9,10) 117.5125 -DE/DX = 0.0 ! ! A14 A(2,9,11) 120.4941 -DE/DX = 0.0 ! ! A15 A(10,9,11) 121.612 -DE/DX = 0.0 ! ! A16 A(3,10,9) 118.158 -DE/DX = 0.0 ! ! A17 A(3,10,12) 120.4918 -DE/DX = 0.0 ! ! A18 A(9,10,12) 120.9044 -DE/DX = 0.0 ! ! A19 A(9,11,13) 122.9928 -DE/DX = 0.0 ! ! A20 A(9,11,14) 121.831 -DE/DX = 0.0 ! ! A21 A(13,11,14) 111.6106 -DE/DX = 0.0 ! ! A22 A(10,12,15) 124.0126 -DE/DX = 0.0 ! ! A23 A(10,12,16) 122.1065 -DE/DX = 0.0 ! ! A24 A(10,12,18) 95.8589 -DE/DX = 0.0 ! ! A25 A(15,12,16) 113.344 -DE/DX = 0.0 ! ! A26 A(15,12,18) 82.0968 -DE/DX = 0.0 ! ! A27 A(16,12,18) 99.0699 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.7429 -DE/DX = 0.0 ! ! A29 A(12,18,17) 121.941 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) -179.9864 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -1.1543 -DE/DX = 0.0 ! ! D3 D(5,1,2,6) 0.0637 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 178.8958 -DE/DX = 0.0 ! ! D5 D(2,1,4,3) 0.2791 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -179.6089 -DE/DX = 0.0 ! ! D7 D(5,1,4,3) -179.7692 -DE/DX = 0.0 ! ! D8 D(5,1,4,8) 0.3429 -DE/DX = 0.0 ! ! D9 D(1,2,9,10) 0.5736 -DE/DX = 0.0 ! ! D10 D(1,2,9,11) 173.5974 -DE/DX = 0.0 ! ! D11 D(6,2,9,10) 179.4545 -DE/DX = 0.0 ! ! D12 D(6,2,9,11) -7.5217 -DE/DX = 0.0 ! ! D13 D(7,3,4,1) -179.4944 -DE/DX = 0.0 ! ! D14 D(7,3,4,8) 0.3891 -DE/DX = 0.0 ! ! D15 D(10,3,4,1) 1.1715 -DE/DX = 0.0 ! ! D16 D(10,3,4,8) -178.945 -DE/DX = 0.0 ! ! D17 D(4,3,10,9) -1.6962 -DE/DX = 0.0 ! ! D18 D(4,3,10,12) -174.1038 -DE/DX = 0.0 ! ! D19 D(7,3,10,9) 178.9423 -DE/DX = 0.0 ! ! D20 D(7,3,10,12) 6.5347 -DE/DX = 0.0 ! ! D21 D(2,9,10,3) 0.8107 -DE/DX = 0.0 ! ! D22 D(2,9,10,12) 173.1855 -DE/DX = 0.0 ! ! D23 D(11,9,10,3) -172.1302 -DE/DX = 0.0 ! ! D24 D(11,9,10,12) 0.2446 -DE/DX = 0.0 ! ! D25 D(2,9,11,13) 158.8281 -DE/DX = 0.0 ! ! D26 D(2,9,11,14) 1.922 -DE/DX = 0.0 ! ! D27 D(10,9,11,13) -28.4388 -DE/DX = 0.0 ! ! D28 D(10,9,11,14) 174.6552 -DE/DX = 0.0 ! ! D29 D(3,10,12,15) -165.2128 -DE/DX = 0.0 ! ! D30 D(3,10,12,16) 5.8184 -DE/DX = 0.0 ! ! D31 D(3,10,12,18) 110.3825 -DE/DX = 0.0 ! ! D32 D(9,10,12,15) 22.5899 -DE/DX = 0.0 ! ! D33 D(9,10,12,16) -166.3789 -DE/DX = 0.0 ! ! D34 D(9,10,12,18) -61.8147 -DE/DX = 0.0 ! ! D35 D(10,12,18,17) 56.6286 -DE/DX = 0.0 ! ! D36 D(15,12,18,17) -66.9761 -DE/DX = 0.0 ! ! D37 D(16,12,18,17) -179.4931 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 16:13:06 2017.