Entering Link 1 = C:\G09W\l1.exe PID= 656. 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. 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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 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 3\DA\exo\exo_TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-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=4,11=1,14=-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=1,11=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 -0.90435 -0.54783 0. C -0.02163 0.43667 -0.29639 C 1.12042 0.20125 -1.16852 C 1.32976 -1.14493 -1.68314 C 0.3532 -2.16702 -1.3166 C -0.70962 -1.88136 -0.52653 H 2.03434 2.12195 -0.8224 H -1.76802 -0.37167 0.63688 H -0.14477 1.44487 0.09953 C 2.06074 1.18572 -1.36865 C 2.47329 -1.48668 -2.3641 H 0.5146 -3.17019 -1.7089 H -1.44268 -2.64322 -0.26119 H 3.07187 -0.77151 -2.9112 S 3.91282 -1.06546 -0.48524 O 3.65293 -2.12751 0.42637 O 3.60718 0.35629 -0.4092 H 2.75961 1.1853 -2.19927 H 2.67128 -2.5074 -2.65933 Add virtual bond connecting atoms O17 and C10 Dist= 3.78D+00. Add virtual bond connecting atoms O17 and H18 Dist= 4.06D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4469 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0875 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4561 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4563 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.376 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4604 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3741 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0843 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.0 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0855 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0812 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0808 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4236 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4562 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1471 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1548 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8544 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9895 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6309 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2584 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.1062 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2837 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4907 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7784 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5249 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6446 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4517 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5607 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0725 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3665 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8065 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.7154 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4774 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8615 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 99.3176 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.4329 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 97.7724 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.6728 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.1586 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.5125 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.6447 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 131.0439 calculate D2E/DX2 analytically ! ! A28 A(10,17,15) 122.8296 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 114.6005 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.488 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.309 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.915 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.288 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.169 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.8739 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4433 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2616 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -2.3801 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.7663 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.3853 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.9991 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.6269 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.3348 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 173.9902 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.0285 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 5.6804 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 110.9481 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -161.9541 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.5144 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -61.2467 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 25.8511 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0681 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.7504 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 172.9816 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -7.1998 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -26.1048 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 173.8382 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 161.1367 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 1.0797 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.8709 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4355 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.3184 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.3752 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 39.9929 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 164.2064 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,10) -100.8641 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.0195 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 -0.904348 -0.547826 0.000000 2 6 0 -0.021632 0.436669 -0.296390 3 6 0 1.120422 0.201248 -1.168524 4 6 0 1.329763 -1.144925 -1.683140 5 6 0 0.353195 -2.167020 -1.316595 6 6 0 -0.709623 -1.881359 -0.526532 7 1 0 2.034340 2.121953 -0.822403 8 1 0 -1.768021 -0.371669 0.636881 9 1 0 -0.144766 1.444871 0.099532 10 6 0 2.060736 1.185725 -1.368651 11 6 0 2.473287 -1.486680 -2.364101 12 1 0 0.514596 -3.170188 -1.708901 13 1 0 -1.442679 -2.643217 -0.261193 14 1 0 3.071868 -0.771514 -2.911198 15 16 0 3.912823 -1.065456 -0.485242 16 8 0 3.652932 -2.127506 0.426365 17 8 0 3.607182 0.356289 -0.409203 18 1 0 2.759610 1.185296 -2.199270 19 1 0 2.671282 -2.507396 -2.659328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355089 0.000000 3 C 2.454843 1.456135 0.000000 4 C 2.860199 2.500157 1.456309 0.000000 5 C 2.436519 2.821438 2.493844 1.460383 0.000000 6 C 1.446881 2.428899 2.845781 2.457473 1.354763 7 H 4.054621 2.709962 2.155030 3.451056 4.633116 8 H 1.087465 2.138757 3.454102 3.946731 3.396897 9 H 2.134880 1.090132 2.180657 3.472636 3.911411 10 C 3.697314 2.459082 1.376022 2.462753 3.762885 11 C 4.228338 3.768199 2.471588 1.374100 2.460675 12 H 3.436645 3.910517 3.467797 2.183312 1.089174 13 H 2.179148 3.392095 3.934936 3.457347 2.136773 14 H 4.933093 4.226898 2.791294 2.163907 3.446938 15 S 4.869141 4.215683 3.141483 2.848416 3.817793 16 O 4.842105 4.538699 3.792146 3.288250 3.731988 17 O 4.619391 3.631457 2.604723 3.010514 4.216501 18 H 4.611409 3.452058 2.172032 2.782226 4.219949 19 H 4.867964 4.637109 3.458962 2.146845 2.700429 6 7 8 9 10 6 C 0.000000 7 H 4.862446 0.000000 8 H 2.180115 4.775522 0.000000 9 H 3.431447 2.461078 2.494698 0.000000 10 C 4.217945 1.084254 4.594237 2.662134 0.000000 11 C 3.696397 3.948638 5.313928 4.638715 2.881470 12 H 2.134898 5.576940 4.306361 5.000396 4.634684 13 H 1.090047 5.925493 2.464207 4.304319 5.306711 14 H 4.606307 3.716407 6.014422 4.931895 2.689354 15 S 4.694082 3.715098 5.832023 4.807050 3.046055 16 O 4.472190 4.715630 5.702106 5.224099 4.090803 17 O 4.863706 2.400445 5.524221 3.939662 2.000000 18 H 4.923211 1.816344 5.564830 3.713121 1.085520 19 H 4.046141 5.021042 5.927372 5.582280 3.959515 11 12 13 14 15 11 C 0.000000 12 H 2.664574 0.000000 13 H 4.592885 2.490880 0.000000 14 H 1.081239 3.706588 5.559400 0.000000 15 S 2.404122 4.180333 5.587569 2.584351 0.000000 16 O 3.096598 3.936458 5.167586 3.649065 1.423559 17 O 2.916141 4.867170 5.875376 2.796154 1.456213 18 H 2.692324 4.924509 6.006071 2.105576 3.055107 19 H 1.080843 2.448244 4.763840 1.799220 2.889163 16 17 18 19 16 O 0.000000 17 O 2.620974 0.000000 18 H 4.320491 2.147084 0.000000 19 H 3.260284 3.760274 3.722288 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 2.751997 0.228923 -0.793137 2 6 0 1.869281 1.213418 -0.496747 3 6 0 0.727227 0.977997 0.375387 4 6 0 0.517886 -0.368176 0.890003 5 6 0 1.494454 -1.390271 0.523458 6 6 0 2.557272 -1.104610 -0.266605 7 1 0 -0.186691 2.898702 0.029266 8 1 0 3.615670 0.405080 -1.430018 9 1 0 1.992415 2.221620 -0.892669 10 6 0 -0.213087 1.962474 0.575514 11 6 0 -0.625638 -0.709931 1.570964 12 1 0 1.333053 -2.393439 0.915764 13 1 0 3.290328 -1.866468 -0.531944 14 1 0 -1.224219 0.005235 2.118061 15 16 0 -2.065174 -0.288707 -0.307895 16 8 0 -1.805283 -1.350757 -1.219502 17 8 0 -1.759533 1.133038 -0.383934 18 1 0 -0.911961 1.962045 1.406133 19 1 0 -0.823633 -1.730647 1.866191 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6527215 0.8072778 0.6944385 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.200520636273 0.432601234682 -1.498811672910 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 3.532429275178 2.293027282249 -0.938715744384 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.374259954641 1.848146219469 0.709378666794 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 0.978662615735 -0.695752049943 1.681861970395 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.824108548811 -2.627231812693 0.989192305016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.832543536220 -2.087410898371 -0.503810392710 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.352794515706 5.477752774090 0.055304767953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.832626098264 0.765489605253 -2.702342342149 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.765118948025 4.198252932365 -1.686899894369 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.402675852258 3.708538259690 1.087563888590 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.182284616477 -1.341575251141 2.968691767571 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.519104726712 -4.522944576324 1.730543205304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.217818514123 -3.527113968822 -1.005228435083 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 -2.313438678921 0.009892708681 4.002555265694 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.902613358420 -0.545577057500 -0.581837184737 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 O16 Shell 16 SP 6 bf 48 - 51 -3.411490686440 -2.552560731782 -2.304524755558 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 O17 Shell 17 SP 6 bf 52 - 55 -3.325035382782 2.141131582313 -0.725530070155 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 H18 Shell 18 S 6 bf 56 - 56 -1.723356313710 3.707727660899 2.657206319361 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 H19 Shell 19 S 6 bf 57 - 57 -1.556441079036 -3.270448924044 3.526589944604 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1809113018 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.499435325446E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-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=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.36D-03 Max=9.60D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.21D-04 Max=5.48D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.08D-05 Max=7.75D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.86D-06 Max=1.10D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.34D-06 Max=2.18D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.17D-07 Max=4.99D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.38D-07 Max=1.44D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.96D-08 Max=3.30D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.78D-09 Max=5.20D-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 -- -1.16921 -1.09751 -1.08436 -1.01325 -0.98672 Alpha occ. eigenvalues -- -0.90043 -0.84423 -0.77133 -0.75023 -0.71332 Alpha occ. eigenvalues -- -0.63103 -0.60881 -0.58878 -0.56835 -0.54593 Alpha occ. eigenvalues -- -0.53571 -0.52456 -0.51726 -0.50977 -0.49435 Alpha occ. eigenvalues -- -0.47794 -0.45349 -0.44428 -0.43182 -0.42736 Alpha occ. eigenvalues -- -0.39679 -0.37454 -0.34301 -0.30776 Alpha virt. eigenvalues -- -0.03019 -0.01408 0.01936 0.03321 0.04589 Alpha virt. eigenvalues -- 0.09479 0.10295 0.14435 0.14610 0.16295 Alpha virt. eigenvalues -- 0.17253 0.18434 0.18893 0.19567 0.20838 Alpha virt. eigenvalues -- 0.21004 0.21221 0.21610 0.21717 0.22562 Alpha virt. eigenvalues -- 0.22803 0.22949 0.23682 0.27961 0.28938 Alpha virt. eigenvalues -- 0.29486 0.30116 0.33108 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16921 -1.09751 -1.08436 -1.01325 -0.98672 1 1 C 1S 0.01252 -0.22845 -0.22685 0.36196 0.18831 2 1PX -0.00728 0.07738 0.06672 -0.03485 -0.05538 3 1PY -0.00057 0.00547 0.01012 -0.05258 0.13101 4 1PZ 0.00428 -0.05332 -0.04831 0.03964 -0.00166 5 2 C 1S 0.02049 -0.26153 -0.22363 0.13592 0.38593 6 1PX -0.00933 0.02889 0.00007 0.13643 -0.02559 7 1PY -0.00703 0.07621 0.07422 -0.10339 0.00987 8 1PZ 0.00597 -0.04156 -0.02476 -0.05877 0.01516 9 3 C 1S 0.06167 -0.34656 -0.20234 -0.28628 0.27611 10 1PX -0.02253 0.00164 -0.05320 0.16798 0.03314 11 1PY -0.01643 0.04875 0.04889 -0.04323 0.19474 12 1PZ 0.00351 0.00423 0.01609 -0.08490 -0.09148 13 4 C 1S 0.08397 -0.33718 -0.21875 -0.26288 -0.32261 14 1PX -0.03053 -0.02183 -0.05381 0.15040 0.03499 15 1PY 0.00674 -0.03950 -0.00141 -0.08120 0.18338 16 1PZ -0.00869 0.03749 0.03654 -0.06090 -0.05977 17 5 C 1S 0.03047 -0.25350 -0.23146 0.15754 -0.36407 18 1PX -0.01296 0.00199 -0.01609 0.15033 0.04617 19 1PY 0.01302 -0.09044 -0.07160 0.00151 -0.01875 20 1PZ 0.00072 0.02542 0.03139 -0.09761 -0.02375 21 6 C 1S 0.01434 -0.23039 -0.23237 0.37712 -0.14591 22 1PX -0.00811 0.06629 0.05823 -0.01985 0.08287 23 1PY 0.00428 -0.05777 -0.05323 0.06424 0.08539 24 1PZ 0.00326 -0.02704 -0.02327 -0.00479 -0.08003 25 7 H 1S 0.00980 -0.06884 -0.01750 -0.12485 0.14477 26 8 H 1S 0.00241 -0.06425 -0.06739 0.13691 0.07591 27 9 H 1S 0.00583 -0.08242 -0.06808 0.03083 0.17912 28 10 C 1S 0.04113 -0.20379 -0.05100 -0.35340 0.30466 29 1PX -0.00175 -0.04134 -0.05718 -0.05055 0.08523 30 1PY -0.02957 0.08091 0.02029 0.08243 -0.02117 31 1PZ -0.00324 0.01294 0.00141 -0.01331 -0.04202 32 11 C 1S 0.08322 -0.16913 -0.07256 -0.29650 -0.31512 33 1PX -0.00209 -0.06908 -0.05393 -0.06581 -0.09933 34 1PY 0.01568 -0.04154 0.00104 -0.05903 0.02033 35 1PZ -0.03972 0.04584 0.02553 0.04104 0.04566 36 12 H 1S 0.01081 -0.07669 -0.07109 0.04135 -0.16710 37 13 H 1S 0.00292 -0.06544 -0.06984 0.14435 -0.05929 38 14 H 1S 0.03946 -0.07202 -0.01178 -0.13597 -0.09938 39 15 S 1S 0.62339 0.02536 0.07694 0.03989 -0.00966 40 1PX 0.12243 -0.02845 0.00925 -0.03343 -0.01426 41 1PY 0.00576 -0.26116 0.36036 0.08191 -0.00097 42 1PZ -0.18733 -0.12609 0.08721 -0.04386 -0.04244 43 1D 0 -0.02091 0.02024 -0.03367 -0.01137 -0.00004 44 1D+1 -0.01227 -0.00996 0.00674 -0.00379 -0.00399 45 1D-1 0.05889 0.03781 -0.03865 -0.00502 0.00736 46 1D+2 -0.07942 0.00258 -0.02805 -0.01916 -0.00341 47 1D-2 0.00309 -0.02249 0.02977 0.00457 0.00163 48 16 O 1S 0.49474 0.37391 -0.38636 -0.03122 0.05524 49 1PX -0.03338 -0.03395 0.02594 -0.00768 -0.00780 50 1PY 0.22221 0.08425 -0.06258 0.00861 0.01185 51 1PZ 0.16163 0.08142 -0.08286 -0.01293 -0.00126 52 17 O 1S 0.38332 -0.32971 0.54028 0.14425 0.03008 53 1PX -0.02337 -0.00765 -0.04529 -0.06709 0.02938 54 1PY -0.22878 0.08170 -0.16674 -0.06676 0.02116 55 1PZ -0.00678 -0.03931 0.02097 -0.03843 0.00630 56 18 H 1S 0.02404 -0.08624 -0.00260 -0.15700 0.09342 57 19 H 1S 0.02896 -0.05125 -0.02994 -0.09998 -0.14253 6 7 8 9 10 O O O O O Eigenvalues -- -0.90043 -0.84423 -0.77133 -0.75023 -0.71332 1 1 C 1S -0.24760 0.31553 0.09456 -0.15363 -0.20280 2 1PX 0.04639 0.12418 0.07300 -0.04280 -0.06887 3 1PY -0.20777 -0.13848 -0.22949 -0.03644 -0.10551 4 1PZ 0.03021 -0.04371 0.02108 0.03987 0.07945 5 2 C 1S -0.30380 -0.16281 -0.28108 0.08685 0.10895 6 1PX -0.13168 0.15450 -0.05662 -0.12431 -0.20316 7 1PY 0.05917 -0.03968 -0.16801 0.08500 0.08345 8 1PZ 0.06817 -0.09716 0.09182 0.06158 0.11463 9 3 C 1S 0.09047 -0.21294 0.23175 0.10543 0.17660 10 1PX -0.14508 -0.17356 -0.08641 0.06432 0.11989 11 1PY 0.13843 0.12627 -0.24903 0.10648 0.04534 12 1PZ 0.04616 0.07075 0.14009 -0.06672 -0.09941 13 4 C 1S -0.14747 -0.17023 0.18233 -0.17263 -0.14374 14 1PX 0.14019 -0.22404 -0.00362 -0.04965 -0.10449 15 1PY 0.02221 -0.01767 0.31447 0.05048 0.13732 16 1PZ -0.08274 0.13585 -0.07995 -0.01135 0.04927 17 5 C 1S 0.27610 -0.20373 -0.30044 -0.00654 -0.13468 18 1PX 0.16799 0.11168 0.02649 0.13950 0.19865 19 1PY -0.04844 -0.06548 0.18076 -0.08034 -0.05542 20 1PZ -0.09395 -0.06093 -0.06758 -0.07647 -0.11292 21 6 C 1S 0.31326 0.26137 0.11807 0.12457 0.20617 22 1PX -0.07186 0.16463 0.13226 -0.00534 0.05600 23 1PY -0.14468 0.06679 0.14113 -0.11560 -0.13240 24 1PZ 0.09179 -0.13137 -0.12839 0.03607 0.00353 25 7 H 1S 0.17393 0.12961 -0.17622 -0.04739 -0.14007 26 8 H 1S -0.11895 0.20058 0.04857 -0.10724 -0.16494 27 9 H 1S -0.12703 -0.06189 -0.24578 0.06482 0.05764 28 10 C 1S 0.37491 0.26043 -0.14942 -0.06512 -0.21985 29 1PX 0.00958 -0.09766 0.05055 0.14176 0.11525 30 1PY 0.00529 0.05594 -0.17893 -0.03675 -0.12154 31 1PZ -0.00165 0.05488 0.04615 -0.01224 -0.08679 32 11 C 1S -0.32409 0.33161 -0.16169 0.09493 0.24595 33 1PX -0.03329 -0.08918 0.05433 -0.15501 -0.12418 34 1PY 0.00037 0.01783 0.14707 -0.00354 -0.00024 35 1PZ 0.01385 0.05910 -0.07581 0.03069 0.13387 36 12 H 1S 0.11528 -0.07646 -0.25221 0.01250 -0.07237 37 13 H 1S 0.15715 0.17330 0.06646 0.09704 0.17399 38 14 H 1S -0.13067 0.21423 -0.06688 0.10316 0.18817 39 15 S 1S -0.04430 0.02146 0.04453 0.44109 -0.27322 40 1PX -0.01122 0.03039 0.00416 -0.02036 0.01966 41 1PY -0.00229 -0.03928 0.01786 0.00689 0.00145 42 1PZ -0.04514 0.07142 -0.01142 0.08283 -0.00118 43 1D 0 0.00023 0.00729 -0.00238 -0.00035 0.00052 44 1D+1 -0.00426 0.00486 -0.00012 0.00452 0.00091 45 1D-1 0.00891 0.00413 -0.00197 -0.01376 -0.00283 46 1D+2 -0.00141 0.01059 0.00059 0.00586 -0.00616 47 1D-2 0.00217 -0.00086 0.00234 0.00048 -0.00125 48 16 O 1S 0.06770 -0.00654 -0.05161 -0.42262 0.27412 49 1PX -0.00500 0.00855 -0.00209 -0.03628 0.03465 50 1PY 0.00348 -0.00908 0.02180 0.14661 -0.13285 51 1PZ -0.01008 0.01972 0.00628 0.14779 -0.10605 52 17 O 1S 0.05738 -0.03734 -0.08538 -0.43841 0.25254 53 1PX 0.04912 0.05564 -0.01680 -0.08331 0.00822 54 1PY 0.05014 0.04196 -0.06927 -0.27308 0.12652 55 1PZ 0.01955 0.06338 -0.01205 0.00526 -0.04004 56 18 H 1S 0.16217 0.18908 -0.07526 -0.08701 -0.17952 57 19 H 1S -0.14379 0.16236 -0.17524 0.07031 0.15376 11 12 13 14 15 O O O O O Eigenvalues -- -0.63103 -0.60881 -0.58878 -0.56835 -0.54593 1 1 C 1S 0.04360 -0.02861 -0.19092 0.02489 -0.00284 2 1PX 0.30158 -0.02705 -0.12855 -0.02268 0.09867 3 1PY 0.00724 0.30228 -0.03415 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1.01277 19 1PY 1.06895 20 1PZ 1.05174 21 6 C 1S 1.10787 22 1PX 0.99782 23 1PY 1.00526 24 1PZ 0.94661 25 7 H 1S 0.85417 26 8 H 1S 0.84703 27 9 H 1S 0.85891 28 10 C 1S 1.13761 29 1PX 0.91882 30 1PY 1.02211 31 1PZ 0.99277 32 11 C 1S 1.12685 33 1PX 1.09799 34 1PY 1.16655 35 1PZ 1.14523 36 12 H 1S 0.83945 37 13 H 1S 0.85883 38 14 H 1S 0.83010 39 15 S 1S 1.88017 40 1PX 0.83321 41 1PY 0.77713 42 1PZ 0.85184 43 1D 0 0.06877 44 1D+1 0.01775 45 1D-1 0.13819 46 1D+2 0.17730 47 1D-2 0.07568 48 16 O 1S 1.87416 49 1PX 1.63834 50 1PY 1.48065 51 1PZ 1.61364 52 17 O 1S 1.88424 53 1PX 1.61310 54 1PY 1.42755 55 1PZ 1.70554 56 18 H 1S 0.85341 57 19 H 1S 0.82821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216713 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.070448 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.171527 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.802452 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245987 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.057562 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854166 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847027 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858910 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.071311 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.536621 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839449 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858828 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.830101 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.820051 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.606799 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.630425 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853414 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.828210 Mulliken charges: 1 1 C -0.216713 2 C -0.070448 3 C -0.171527 4 C 0.197548 5 C -0.245987 6 C -0.057562 7 H 0.145834 8 H 0.152973 9 H 0.141090 10 C -0.071311 11 C -0.536621 12 H 0.160551 13 H 0.141172 14 H 0.169899 15 S 1.179949 16 O -0.606799 17 O -0.630425 18 H 0.146586 19 H 0.171790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063740 2 C 0.070642 3 C -0.171527 4 C 0.197548 5 C -0.085436 6 C 0.083611 10 C 0.221109 11 C -0.194932 15 S 1.179949 16 O -0.606799 17 O -0.630425 APT charges: 1 1 C -0.216713 2 C -0.070448 3 C -0.171527 4 C 0.197548 5 C -0.245987 6 C -0.057562 7 H 0.145834 8 H 0.152973 9 H 0.141090 10 C -0.071311 11 C -0.536621 12 H 0.160551 13 H 0.141172 14 H 0.169899 15 S 1.179949 16 O -0.606799 17 O -0.630425 18 H 0.146586 19 H 0.171790 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063740 2 C 0.070642 3 C -0.171527 4 C 0.197548 5 C -0.085436 6 C 0.083611 10 C 0.221109 11 C -0.194932 15 S 1.179949 16 O -0.606799 17 O -0.630425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0204 Y= 1.5083 Z= 2.2534 Tot= 2.7116 N-N= 3.411809113018D+02 E-N=-6.109473596284D+02 KE=-3.440018270577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169208 -0.906332 2 O -1.097513 -1.029054 3 O -1.084360 -0.949262 4 O -1.013252 -1.014833 5 O -0.986720 -1.004292 6 O -0.900434 -0.909907 7 O -0.844230 -0.861736 8 O -0.771332 -0.776582 9 O -0.750226 -0.652635 10 O -0.713316 -0.691138 11 O -0.631026 -0.622594 12 O -0.608808 -0.580426 13 O -0.588783 -0.605318 14 O -0.568348 -0.457336 15 O -0.545934 -0.405789 16 O -0.535712 -0.429276 17 O -0.524559 -0.526199 18 O -0.517261 -0.451001 19 O -0.509771 -0.515732 20 O -0.494352 -0.485242 21 O -0.477943 -0.438764 22 O -0.453488 -0.428992 23 O -0.444280 -0.350965 24 O -0.431818 -0.404108 25 O -0.427361 -0.318548 26 O -0.396790 -0.382611 27 O -0.374541 -0.369889 28 O -0.343012 -0.289605 29 O -0.307756 -0.341919 30 V -0.030186 -0.297145 31 V -0.014085 -0.159697 32 V 0.019363 -0.126322 33 V 0.033207 -0.274814 34 V 0.045894 -0.211967 35 V 0.094786 -0.192660 36 V 0.102952 -0.079429 37 V 0.144352 -0.215889 38 V 0.146099 -0.210373 39 V 0.162945 -0.227720 40 V 0.172533 -0.198301 41 V 0.184344 -0.224341 42 V 0.188925 -0.202235 43 V 0.195667 -0.213450 44 V 0.208375 -0.227024 45 V 0.210044 -0.232234 46 V 0.212209 -0.259067 47 V 0.216096 -0.240438 48 V 0.217168 -0.243071 49 V 0.225622 -0.220657 50 V 0.228030 -0.215182 51 V 0.229492 -0.234051 52 V 0.236818 -0.245553 53 V 0.279609 -0.062587 54 V 0.289385 -0.120873 55 V 0.294862 -0.097835 56 V 0.301162 -0.102309 57 V 0.331083 -0.038990 Total kinetic energy from orbitals=-3.440018270577D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 100.301 -4.430 122.564 -18.202 2.150 54.327 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 -0.000043844 0.000037457 0.000039859 2 6 0.000031427 -0.000056824 -0.000067447 3 6 -0.000061724 -0.000036742 0.000033478 4 6 0.000077215 0.000056134 -0.000009850 5 6 0.000062572 0.000037701 -0.000011421 6 6 -0.000035596 -0.000078899 -0.000003478 7 1 0.000004084 -0.000012269 -0.000065690 8 1 -0.000003017 -0.000006198 0.000002081 9 1 0.000003636 0.000071114 0.000032512 10 6 0.000259379 -0.000194135 0.000293260 11 6 0.003347236 0.001032081 0.004542485 12 1 0.000011688 -0.000021467 -0.000024488 13 1 0.000009667 0.000018183 -0.000001608 14 1 0.000000991 -0.000046154 0.000022429 15 16 -0.003452678 -0.001075484 -0.004564620 16 8 -0.000006160 0.000012998 0.000006352 17 8 -0.000320979 0.000209713 -0.000214408 18 1 0.000086243 -0.000001483 -0.000026563 19 1 0.000029861 0.000054275 0.000017116 ------------------------------------------------------------------- Cartesian Forces: Max 0.004564620 RMS 0.001086361 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 0.012971314 RMS 0.002873336 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07757 0.00685 0.00834 0.00899 0.01110 Eigenvalues --- 0.01647 0.01665 0.01982 0.02261 0.02310 Eigenvalues --- 0.02467 0.02696 0.02903 0.03042 0.03306 Eigenvalues --- 0.03703 0.06378 0.07554 0.07876 0.08558 Eigenvalues --- 0.09445 0.10296 0.10799 0.10944 0.11159 Eigenvalues --- 0.11258 0.13764 0.14835 0.14983 0.16490 Eigenvalues --- 0.19142 0.20630 0.24365 0.26267 0.26365 Eigenvalues --- 0.26793 0.27162 0.27483 0.27944 0.28064 Eigenvalues --- 0.29567 0.40494 0.41350 0.43005 0.45958 Eigenvalues --- 0.48795 0.57000 0.63843 0.66580 0.70480 Eigenvalues --- 0.80349 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.65330 -0.29223 0.28163 0.23775 -0.22332 R19 R20 R9 A27 R7 1 0.20346 -0.16533 0.16216 -0.13898 0.13566 RFO step: Lambda0=1.541458646D-03 Lambda=-2.46014524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04120258 RMS(Int)= 0.00083019 Iteration 2 RMS(Cart)= 0.00127436 RMS(Int)= 0.00027390 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00027389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56075 0.00033 0.00000 -0.00314 -0.00314 2.55761 R2 2.73421 0.00069 0.00000 0.00348 0.00348 2.73769 R3 2.05501 0.00000 0.00000 0.00073 0.00073 2.05574 R4 2.75170 -0.00035 0.00000 0.00742 0.00743 2.75912 R5 2.06005 0.00008 0.00000 0.00047 0.00047 2.06052 R6 2.75202 -0.00275 0.00000 0.00776 0.00776 2.75979 R7 2.60030 -0.00244 0.00000 -0.01566 -0.01566 2.58464 R8 2.75972 -0.00029 0.00000 0.00054 0.00054 2.76027 R9 2.59667 0.00028 0.00000 0.00066 0.00066 2.59734 R10 2.56013 0.00039 0.00000 -0.00153 -0.00153 2.55860 R11 2.05824 0.00003 0.00000 0.00085 0.00085 2.05909 R12 2.05989 -0.00002 0.00000 0.00013 0.00013 2.06002 R13 2.04894 -0.00004 0.00000 -0.00242 -0.00242 2.04652 R14 3.77945 -0.00395 0.00000 0.19283 0.19282 3.97228 R15 2.05133 -0.00006 0.00000 -0.00266 -0.00243 2.04890 R16 2.04324 -0.00004 0.00000 0.00487 0.00487 2.04811 R17 2.04250 -0.00005 0.00000 0.00340 0.00340 2.04590 R18 2.69014 0.00000 0.00000 0.00474 0.00474 2.69488 R19 2.75184 0.00055 0.00000 -0.00930 -0.00930 2.74254 R20 4.05740 -0.00078 0.00000 0.02406 0.02396 4.08136 A1 2.09710 -0.00002 0.00000 0.00120 0.00120 2.09829 A2 2.12676 0.00002 0.00000 0.00064 0.00064 2.12741 A3 2.05931 0.00000 0.00000 -0.00184 -0.00184 2.05746 A4 2.12286 -0.00098 0.00000 0.00111 0.00111 2.12397 A5 2.11636 0.00050 0.00000 0.00169 0.00168 2.11804 A6 2.04389 0.00048 0.00000 -0.00277 -0.00277 2.04111 A7 2.06444 0.00110 0.00000 -0.00401 -0.00402 2.06042 A8 2.10296 0.00536 0.00000 -0.00060 -0.00060 2.10235 A9 2.10798 -0.00665 0.00000 0.00531 0.00530 2.11328 A10 2.05120 0.00058 0.00000 0.00090 0.00090 2.05210 A11 2.12310 -0.00344 0.00000 -0.00068 -0.00068 2.12242 A12 2.10228 0.00265 0.00000 -0.00066 -0.00067 2.10161 A13 2.12163 -0.00078 0.00000 0.00089 0.00089 2.12253 A14 2.04330 0.00037 0.00000 -0.00078 -0.00078 2.04252 A15 2.11825 0.00041 0.00000 -0.00011 -0.00011 2.11814 A16 2.10847 0.00004 0.00000 0.00004 0.00003 2.10850 A17 2.05452 -0.00003 0.00000 -0.00095 -0.00095 2.05357 A18 2.12018 -0.00001 0.00000 0.00092 0.00092 2.12110 A19 2.12688 0.00093 0.00000 0.00640 0.00580 2.13269 A20 1.73342 -0.01297 0.00000 -0.03307 -0.03291 1.70051 A21 2.15431 0.00145 0.00000 0.01300 0.01159 2.16590 A22 1.70645 0.00968 0.00000 0.03641 0.03654 1.74299 A23 1.98397 -0.00179 0.00000 -0.00475 -0.00578 1.97819 A24 2.14952 0.00002 0.00000 -0.00608 -0.00629 2.14323 A25 2.12079 0.00003 0.00000 -0.00263 -0.00284 2.11795 A26 1.96602 -0.00004 0.00000 -0.00230 -0.00253 1.96349 A27 2.28715 -0.00004 0.00000 -0.01002 -0.01002 2.27713 A28 2.14378 -0.00947 0.00000 -0.02244 -0.02321 2.12057 A29 2.00016 -0.00689 0.00000 -0.01030 -0.00926 1.99089 D1 0.02597 0.00064 0.00000 -0.00199 -0.00199 0.02398 D2 -3.12953 0.00005 0.00000 -0.00007 -0.00006 -3.12960 D3 -3.12266 0.00053 0.00000 -0.00258 -0.00258 -3.12524 D4 0.00503 -0.00007 0.00000 -0.00066 -0.00066 0.00437 D5 0.00295 0.00050 0.00000 -0.00025 -0.00025 0.00270 D6 3.13939 -0.00023 0.00000 -0.00045 -0.00045 3.13894 D7 -3.13188 0.00061 0.00000 0.00031 0.00031 -3.13157 D8 0.00457 -0.00012 0.00000 0.00011 0.00011 0.00467 D9 -0.04154 -0.00165 0.00000 0.00409 0.00408 -0.03746 D10 -3.05025 0.00047 0.00000 -0.00220 -0.00219 -3.05244 D11 3.11341 -0.00107 0.00000 0.00221 0.00220 3.11561 D12 0.10470 0.00104 0.00000 -0.00408 -0.00407 0.10063 D13 0.02839 0.00148 0.00000 -0.00377 -0.00376 0.02463 D14 -2.99036 0.00323 0.00000 0.00029 0.00030 -2.99006 D15 3.03670 0.00031 0.00000 0.00207 0.00207 3.03878 D16 0.01795 0.00206 0.00000 0.00613 0.00614 0.02409 D17 0.09914 0.00330 0.00000 0.01950 0.01957 0.11871 D18 1.93641 0.00654 0.00000 0.04351 0.04348 1.97989 D19 -2.82663 -0.00004 0.00000 -0.06659 -0.06660 -2.89324 D20 -2.90623 0.00485 0.00000 0.01378 0.01383 -2.89239 D21 -1.06896 0.00809 0.00000 0.03779 0.03774 -1.03121 D22 0.45119 0.00151 0.00000 -0.07231 -0.07234 0.37885 D23 -0.00119 -0.00037 0.00000 0.00160 0.00160 0.00041 D24 3.13724 0.00020 0.00000 0.00322 0.00322 3.14045 D25 3.01910 -0.00254 0.00000 -0.00242 -0.00241 3.01669 D26 -0.12566 -0.00197 0.00000 -0.00080 -0.00080 -0.12646 D27 -0.45562 -0.00096 0.00000 -0.01864 -0.01860 -0.47422 D28 3.03405 -0.00100 0.00000 0.02141 0.02138 3.05543 D29 2.81237 0.00099 0.00000 -0.01457 -0.01454 2.79783 D30 0.01884 0.00095 0.00000 0.02548 0.02545 0.04429 D31 -0.01520 -0.00063 0.00000 0.00041 0.00041 -0.01479 D32 3.13174 0.00013 0.00000 0.00062 0.00062 3.13236 D33 3.12970 -0.00122 0.00000 -0.00128 -0.00128 3.12842 D34 -0.00655 -0.00047 0.00000 -0.00106 -0.00106 -0.00761 D35 0.69801 -0.00014 0.00000 -0.00321 -0.00243 0.69558 D36 2.86594 0.00007 0.00000 0.00497 0.00457 2.87051 D37 -1.76041 -0.00082 0.00000 -0.02024 -0.02069 -1.78110 D38 -2.33908 0.00082 0.00000 -0.00680 -0.00634 -2.34543 Item Value Threshold Converged? Maximum Force 0.012971 0.000450 NO RMS Force 0.002873 0.000300 NO Maximum Displacement 0.141967 0.001800 NO RMS Displacement 0.042040 0.001200 NO Predicted change in Energy=-4.912276D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913343 -0.540640 -0.005712 2 6 0 -0.045017 0.451812 -0.310360 3 6 0 1.110458 0.222204 -1.172881 4 6 0 1.338817 -1.132225 -1.669056 5 6 0 0.373850 -2.162028 -1.292355 6 6 0 -0.696490 -1.880410 -0.512453 7 1 0 1.996551 2.152540 -0.840433 8 1 0 -1.783493 -0.369663 0.624390 9 1 0 -0.184291 1.464158 0.070021 10 6 0 2.028544 1.214492 -1.380687 11 6 0 2.491716 -1.469889 -2.336832 12 1 0 0.552255 -3.169053 -1.668326 13 1 0 -1.420463 -2.648203 -0.239117 14 1 0 3.074370 -0.751953 -2.902284 15 16 0 3.900943 -1.129584 -0.536800 16 8 0 3.629459 -2.202632 0.362384 17 8 0 3.648794 0.293837 -0.408191 18 1 0 2.776170 1.196158 -2.165723 19 1 0 2.692142 -2.491627 -2.633475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353426 0.000000 3 C 2.457639 1.460064 0.000000 4 C 2.861627 2.504042 1.460416 0.000000 5 C 2.437461 2.823460 2.498285 1.460671 0.000000 6 C 1.448721 2.429921 2.849950 2.457638 1.353951 7 H 4.051847 2.709512 2.149856 3.450929 4.631727 8 H 1.087853 2.137961 3.457665 3.948445 3.397148 9 H 2.134588 1.090380 2.182575 3.476413 3.913670 10 C 3.691307 2.454982 1.367735 2.462916 3.761210 11 C 4.229900 3.772869 2.475042 1.374452 2.460761 12 H 3.438141 3.912988 3.472417 2.183426 1.089624 13 H 2.180245 3.392200 3.939126 3.457824 2.136642 14 H 4.933218 4.230567 2.792268 2.162777 3.445721 15 S 4.879167 4.257076 3.165239 2.801161 3.751958 16 O 4.851264 4.582623 3.818669 3.243388 3.652232 17 O 4.655259 3.698482 2.651986 2.993231 4.187873 18 H 4.614609 3.457675 2.170003 2.781011 4.220346 19 H 4.869396 4.642493 3.464092 2.146991 2.698466 6 7 8 9 10 6 C 0.000000 7 H 4.860527 0.000000 8 H 2.180904 4.774510 0.000000 9 H 3.433330 2.461477 2.495530 0.000000 10 C 4.214031 1.082974 4.589282 2.657730 0.000000 11 C 3.696153 3.950493 5.315708 4.643553 2.886978 12 H 2.134481 5.575908 4.306838 5.003098 4.634396 13 H 1.090118 5.923234 2.463570 4.305252 5.302758 14 H 4.604790 3.721425 6.015182 4.936052 2.697390 15 S 4.658404 3.806737 5.851381 4.876974 3.116523 16 O 4.425269 4.804236 5.720881 5.298633 4.156676 17 O 4.860012 2.524187 5.569219 4.036196 2.102038 18 H 4.925234 1.810764 5.570193 3.719503 1.084233 19 H 4.044150 5.026643 5.928552 5.588470 3.968017 11 12 13 14 15 11 C 0.000000 12 H 2.663750 0.000000 13 H 4.592818 2.491092 0.000000 14 H 1.083815 3.704874 5.558035 0.000000 15 S 2.311243 4.080870 5.541858 2.534037 0.000000 16 O 3.019460 3.811422 5.105101 3.615335 1.426067 17 O 2.858185 4.813326 5.863579 2.764804 1.451292 18 H 2.686633 4.924252 6.008548 2.103944 3.054109 19 H 1.082643 2.443263 4.761407 1.801339 2.777122 16 17 18 19 16 O 0.000000 17 O 2.612760 0.000000 18 H 4.321018 2.159763 0.000000 19 H 3.152341 3.691326 3.718280 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 2.777280 0.144384 -0.763549 2 6 0 1.936580 1.171165 -0.497642 3 6 0 0.762318 1.000531 0.353110 4 6 0 0.484195 -0.332601 0.880578 5 6 0 1.421315 -1.401616 0.545060 6 6 0 2.510970 -1.174183 -0.225726 7 1 0 -0.057426 2.948244 -0.042252 8 1 0 3.661241 0.271462 -1.384747 9 1 0 2.113204 2.168324 -0.901879 10 6 0 -0.126746 2.026161 0.521477 11 6 0 -0.688156 -0.616394 1.539497 12 1 0 1.205815 -2.392351 0.944166 13 1 0 3.214073 -1.971155 -0.468292 14 1 0 -1.255739 0.134011 2.077452 15 16 0 -2.060275 -0.279550 -0.289620 16 8 0 -1.810190 -1.383799 -1.156660 17 8 0 -1.761396 1.131421 -0.451110 18 1 0 -0.885618 2.051834 1.295438 19 1 0 -0.925006 -1.623224 1.859360 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6589171 0.8138468 0.6904405 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.2584027799 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: "H:\Y3\TS\Exercise 3\DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 0.017577 0.003972 0.010975 Ang= 2.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538913451572E-02 A.U. after 16 cycles NFock= 15 Conv=0.47D-08 -V/T= 0.9998 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 -0.000119347 -0.000328848 -0.000010947 2 6 0.000283906 0.000119264 -0.000328679 3 6 -0.001054092 -0.001211344 0.000266795 4 6 -0.001193500 0.000357493 0.000292143 5 6 0.000265596 0.000141396 -0.000225253 6 6 -0.000161144 0.000225659 0.000175555 7 1 -0.000250594 0.000388117 -0.000163460 8 1 0.000014170 -0.000001086 0.000004502 9 1 -0.000002057 -0.000004382 0.000002573 10 6 0.001514707 0.000179883 0.000533260 11 6 0.000859134 -0.000118749 0.000042356 12 1 0.000002446 -0.000005626 0.000014171 13 1 0.000004241 -0.000003416 -0.000001114 14 1 -0.000225764 0.000082100 -0.000451661 15 16 0.000644808 -0.000836856 0.000199157 16 8 -0.000051527 -0.000160110 0.000204479 17 8 -0.000260438 0.001342500 0.000104079 18 1 -0.000046484 -0.000012985 -0.000279837 19 1 -0.000224062 -0.000153009 -0.000378119 ------------------------------------------------------------------- Cartesian Forces: Max 0.001514707 RMS 0.000461369 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 0.002029124 RMS 0.000472505 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08143 0.00685 0.00834 0.00898 0.01110 Eigenvalues --- 0.01649 0.01674 0.01971 0.02274 0.02309 Eigenvalues --- 0.02633 0.02694 0.02877 0.03044 0.03273 Eigenvalues --- 0.03699 0.06369 0.07619 0.07878 0.08538 Eigenvalues --- 0.09449 0.10296 0.10800 0.10944 0.11159 Eigenvalues --- 0.11258 0.13763 0.14835 0.14988 0.16490 Eigenvalues --- 0.19170 0.20910 0.24382 0.26267 0.26363 Eigenvalues --- 0.26793 0.27155 0.27484 0.27949 0.28064 Eigenvalues --- 0.29561 0.40501 0.41384 0.43026 0.45956 Eigenvalues --- 0.48909 0.57217 0.63843 0.66581 0.70492 Eigenvalues --- 0.80757 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 D29 1 -0.66312 0.28565 -0.28099 0.23809 -0.21152 R19 R20 R9 A27 R7 1 0.19974 -0.16488 0.16004 -0.13396 0.13211 RFO step: Lambda0=1.284785779D-06 Lambda=-5.27763053D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00640457 RMS(Int)= 0.00001898 Iteration 2 RMS(Cart)= 0.00002419 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55761 0.00016 0.00000 0.00048 0.00048 2.55808 R2 2.73769 -0.00029 0.00000 -0.00036 -0.00036 2.73733 R3 2.05574 -0.00001 0.00000 -0.00009 -0.00009 2.05565 R4 2.75912 -0.00023 0.00000 -0.00116 -0.00116 2.75796 R5 2.06052 0.00000 0.00000 -0.00003 -0.00003 2.06049 R6 2.75979 -0.00012 0.00000 -0.00073 -0.00073 2.75906 R7 2.58464 0.00160 0.00000 0.00207 0.00207 2.58671 R8 2.76027 -0.00020 0.00000 -0.00039 -0.00039 2.75988 R9 2.59734 0.00077 0.00000 0.00008 0.00008 2.59742 R10 2.55860 0.00012 0.00000 0.00029 0.00029 2.55889 R11 2.05909 0.00000 0.00000 -0.00008 -0.00008 2.05901 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04652 0.00026 0.00000 0.00059 0.00059 2.04711 R14 3.97228 0.00027 0.00000 -0.00743 -0.00744 3.96484 R15 2.04890 0.00019 0.00000 0.00084 0.00083 2.04974 R16 2.04811 0.00017 0.00000 -0.00017 -0.00017 2.04795 R17 2.04590 0.00021 0.00000 0.00016 0.00016 2.04606 R18 2.69488 0.00026 0.00000 -0.00030 -0.00030 2.69457 R19 2.74254 0.00105 0.00000 0.00187 0.00187 2.74441 R20 4.08136 0.00006 0.00000 -0.00009 -0.00009 4.08127 A1 2.09829 -0.00006 0.00000 -0.00008 -0.00008 2.09821 A2 2.12741 0.00003 0.00000 -0.00012 -0.00012 2.12729 A3 2.05746 0.00003 0.00000 0.00020 0.00020 2.05766 A4 2.12397 0.00011 0.00000 -0.00037 -0.00037 2.12360 A5 2.11804 -0.00006 0.00000 -0.00008 -0.00008 2.11796 A6 2.04111 -0.00005 0.00000 0.00046 0.00046 2.04157 A7 2.06042 -0.00006 0.00000 0.00073 0.00072 2.06115 A8 2.10235 -0.00058 0.00000 0.00098 0.00098 2.10334 A9 2.11328 0.00068 0.00000 -0.00125 -0.00126 2.11203 A10 2.05210 0.00002 0.00000 -0.00003 -0.00003 2.05207 A11 2.12242 0.00023 0.00000 -0.00071 -0.00071 2.12171 A12 2.10161 -0.00022 0.00000 0.00093 0.00093 2.10254 A13 2.12253 0.00006 0.00000 -0.00031 -0.00032 2.12221 A14 2.04252 -0.00002 0.00000 0.00031 0.00031 2.04283 A15 2.11814 -0.00004 0.00000 0.00001 0.00001 2.11815 A16 2.10850 -0.00006 0.00000 0.00014 0.00014 2.10864 A17 2.05357 0.00004 0.00000 0.00007 0.00007 2.05364 A18 2.12110 0.00002 0.00000 -0.00021 -0.00021 2.12089 A19 2.13269 -0.00008 0.00000 0.00076 0.00074 2.13343 A20 1.70051 0.00203 0.00000 0.00510 0.00510 1.70561 A21 2.16590 -0.00031 0.00000 -0.00240 -0.00243 2.16347 A22 1.74299 -0.00129 0.00000 0.00191 0.00190 1.74489 A23 1.97819 0.00029 0.00000 0.00032 0.00030 1.97849 A24 2.14323 -0.00016 0.00000 -0.00034 -0.00034 2.14289 A25 2.11795 -0.00014 0.00000 -0.00044 -0.00045 2.11750 A26 1.96349 0.00005 0.00000 -0.00060 -0.00060 1.96288 A27 2.27713 -0.00014 0.00000 -0.00058 -0.00058 2.27656 A28 2.12057 0.00114 0.00000 -0.00245 -0.00246 2.11811 A29 1.99089 0.00072 0.00000 -0.00492 -0.00491 1.98598 D1 0.02398 -0.00011 0.00000 -0.00051 -0.00051 0.02347 D2 -3.12960 0.00000 0.00000 0.00020 0.00020 -3.12939 D3 -3.12524 -0.00010 0.00000 -0.00058 -0.00058 -3.12582 D4 0.00437 0.00001 0.00000 0.00013 0.00012 0.00450 D5 0.00270 -0.00008 0.00000 -0.00082 -0.00082 0.00188 D6 3.13894 0.00003 0.00000 -0.00069 -0.00069 3.13825 D7 -3.13157 -0.00010 0.00000 -0.00075 -0.00075 -3.13231 D8 0.00467 0.00002 0.00000 -0.00061 -0.00061 0.00406 D9 -0.03746 0.00028 0.00000 0.00248 0.00248 -0.03498 D10 -3.05244 -0.00007 0.00000 -0.00147 -0.00147 -3.05391 D11 3.11561 0.00018 0.00000 0.00180 0.00180 3.11741 D12 0.10063 -0.00017 0.00000 -0.00214 -0.00214 0.09849 D13 0.02463 -0.00025 0.00000 -0.00309 -0.00310 0.02153 D14 -2.99006 -0.00055 0.00000 -0.00485 -0.00485 -2.99491 D15 3.03878 0.00000 0.00000 0.00105 0.00104 3.03982 D16 0.02409 -0.00030 0.00000 -0.00071 -0.00071 0.02338 D17 0.11871 -0.00074 0.00000 -0.00959 -0.00959 0.10912 D18 1.97989 -0.00093 0.00000 -0.00346 -0.00345 1.97644 D19 -2.89324 0.00027 0.00000 0.00366 0.00365 -2.88958 D20 -2.89239 -0.00105 0.00000 -0.01381 -0.01381 -2.90620 D21 -1.03121 -0.00123 0.00000 -0.00768 -0.00767 -1.03888 D22 0.37885 -0.00003 0.00000 -0.00056 -0.00056 0.37829 D23 0.00041 0.00007 0.00000 0.00193 0.00193 0.00234 D24 3.14045 -0.00001 0.00000 0.00210 0.00210 -3.14063 D25 3.01669 0.00040 0.00000 0.00354 0.00354 3.02023 D26 -0.12646 0.00031 0.00000 0.00371 0.00371 -0.12275 D27 -0.47422 -0.00025 0.00000 0.00097 0.00097 -0.47325 D28 3.05543 0.00053 0.00000 0.00551 0.00551 3.06094 D29 2.79783 -0.00058 0.00000 -0.00076 -0.00076 2.79707 D30 0.04429 0.00020 0.00000 0.00378 0.00378 0.04807 D31 -0.01479 0.00011 0.00000 0.00006 0.00006 -0.01473 D32 3.13236 -0.00002 0.00000 -0.00008 -0.00008 3.13228 D33 3.12842 0.00019 0.00000 -0.00012 -0.00012 3.12830 D34 -0.00761 0.00007 0.00000 -0.00025 -0.00025 -0.00787 D35 0.69558 -0.00015 0.00000 0.00251 0.00251 0.69808 D36 2.87051 0.00002 0.00000 0.00538 0.00538 2.87589 D37 -1.78110 0.00008 0.00000 -0.00019 -0.00019 -1.78129 D38 -2.34543 -0.00012 0.00000 0.00093 0.00093 -2.34449 Item Value Threshold Converged? Maximum Force 0.002029 0.000450 NO RMS Force 0.000473 0.000300 NO Maximum Displacement 0.022211 0.001800 NO RMS Displacement 0.006396 0.001200 NO Predicted change in Energy=-2.576093D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913960 -0.541395 -0.005893 2 6 0 -0.043594 0.450152 -0.308791 3 6 0 1.111916 0.219026 -1.169822 4 6 0 1.337356 -1.134192 -1.669485 5 6 0 0.371267 -2.163151 -1.294156 6 6 0 -0.698829 -1.880744 -0.513935 7 1 0 1.997461 2.152903 -0.845714 8 1 0 -1.784227 -0.369589 0.623735 9 1 0 -0.181480 1.462218 0.072789 10 6 0 2.032573 1.210281 -1.378382 11 6 0 2.488342 -1.470701 -2.341225 12 1 0 0.548332 -3.170046 -1.670987 13 1 0 -1.423838 -2.647902 -0.241585 14 1 0 3.069984 -0.751220 -2.905584 15 16 0 3.907766 -1.122811 -0.528196 16 8 0 3.637368 -2.194514 0.372660 17 8 0 3.651871 0.301161 -0.401953 18 1 0 2.777893 1.188960 -2.166139 19 1 0 2.684770 -2.491141 -2.645229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353680 0.000000 3 C 2.457060 1.459451 0.000000 4 C 2.861358 2.503729 1.460029 0.000000 5 C 2.437524 2.823546 2.497757 1.460464 0.000000 6 C 1.448532 2.429917 2.849214 2.457373 1.354107 7 H 4.054740 2.711743 2.151538 3.452439 4.633998 8 H 1.087803 2.138080 3.457017 3.948134 3.397254 9 H 2.134756 1.090363 2.182311 3.476165 3.913741 10 C 3.692445 2.456072 1.368828 2.462645 3.761260 11 C 4.230017 3.772422 2.474250 1.374497 2.461269 12 H 3.438116 3.913028 3.471974 2.183406 1.089582 13 H 2.180115 3.392275 3.938395 3.457515 2.136654 14 H 4.931941 4.228593 2.790748 2.162547 3.445769 15 S 4.884658 4.258591 3.166858 2.812415 3.765080 16 O 4.857025 4.583462 3.818683 3.253413 3.666971 17 O 4.659783 3.699640 2.654758 3.003973 4.198955 18 H 4.614170 3.457798 2.169999 2.778281 4.217683 19 H 4.870160 4.642641 3.463481 2.146838 2.699124 6 7 8 9 10 6 C 0.000000 7 H 4.863164 0.000000 8 H 2.180820 4.777385 0.000000 9 H 3.433262 2.463428 2.495567 0.000000 10 C 4.214530 1.083284 4.590471 2.659210 0.000000 11 C 3.696644 3.950700 5.315852 4.642998 2.884867 12 H 2.134590 5.578068 4.306871 5.003123 4.634205 13 H 1.090112 5.926044 2.463610 4.305272 5.303269 14 H 4.604320 3.718508 6.013743 4.933764 2.693707 15 S 4.668553 3.805310 5.856029 4.874986 3.111669 16 O 4.437016 4.803517 5.726001 5.295774 4.151403 17 O 4.868453 2.522488 5.572531 4.033363 2.098104 18 H 4.923460 1.811569 5.570046 3.720935 1.084674 19 H 4.045212 5.027703 5.929507 5.588565 3.966206 11 12 13 14 15 11 C 0.000000 12 H 2.664701 0.000000 13 H 4.593413 2.491039 0.000000 14 H 1.083726 3.705898 5.557763 0.000000 15 S 2.328705 4.096699 5.552842 2.547927 0.000000 16 O 3.034690 3.830183 5.118463 3.626557 1.425905 17 O 2.872990 4.826145 5.872437 2.777457 1.452279 18 H 2.681099 4.921083 6.006660 2.096758 3.050205 19 H 1.082728 2.444264 4.762639 1.800972 2.801763 16 17 18 19 16 O 0.000000 17 O 2.613165 0.000000 18 H 4.316491 2.159716 0.000000 19 H 3.178535 3.710057 3.712323 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 2.776735 0.154391 -0.768661 2 6 0 1.931123 1.176428 -0.498787 3 6 0 0.760049 0.997415 0.353585 4 6 0 0.491265 -0.337103 0.881317 5 6 0 1.432318 -1.400858 0.541021 6 6 0 2.518548 -1.166359 -0.232747 7 1 0 -0.067361 2.947070 -0.025036 8 1 0 3.658450 0.287387 -1.391722 9 1 0 2.101529 2.175177 -0.901720 10 6 0 -0.134784 2.018369 0.528564 11 6 0 -0.676121 -0.625939 1.546920 12 1 0 1.222949 -2.393463 0.938626 13 1 0 3.224806 -1.959417 -0.478924 14 1 0 -1.243673 0.122261 2.087793 15 16 0 -2.064907 -0.280912 -0.290223 16 8 0 -1.814553 -1.380269 -1.163117 17 8 0 -1.767874 1.132115 -0.445915 18 1 0 -0.889165 2.035959 1.307742 19 1 0 -0.904409 -1.633230 1.871803 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572522 0.8106976 0.6893696 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0741274217 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: "H:\Y3\TS\Exercise 3\DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001958 -0.000996 -0.001261 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540700621929E-02 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9998 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 0.000005255 0.000007998 0.000000216 2 6 -0.000002548 -0.000012654 0.000001835 3 6 -0.000027114 0.000104639 -0.000035520 4 6 0.000168219 -0.000027940 0.000019227 5 6 -0.000011566 -0.000017446 0.000019343 6 6 0.000007500 -0.000005442 -0.000008920 7 1 -0.000048344 -0.000020046 0.000021909 8 1 -0.000000278 0.000001110 -0.000000844 9 1 -0.000001370 -0.000000666 0.000000174 10 6 0.000137522 -0.000041900 0.000050017 11 6 -0.000031585 0.000072518 0.000099872 12 1 -0.000000753 0.000001887 -0.000001970 13 1 0.000000292 -0.000000185 -0.000000196 14 1 0.000043826 -0.000044157 0.000090517 15 16 -0.000198488 -0.000019032 -0.000202276 16 8 0.000002440 0.000029705 -0.000051051 17 8 -0.000084043 -0.000088994 -0.000116100 18 1 -0.000031183 0.000010223 0.000005085 19 1 0.000072218 0.000050382 0.000108681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202276 RMS 0.000063747 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 0.000872072 RMS 0.000193152 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.08784 0.00341 0.00813 0.00860 0.01111 Eigenvalues --- 0.01347 0.01682 0.01909 0.02227 0.02279 Eigenvalues --- 0.02441 0.02710 0.02861 0.03038 0.03213 Eigenvalues --- 0.03637 0.06297 0.07828 0.07939 0.08539 Eigenvalues --- 0.09538 0.10295 0.10800 0.10944 0.11159 Eigenvalues --- 0.11258 0.13763 0.14836 0.15013 0.16493 Eigenvalues --- 0.19247 0.22437 0.24714 0.26268 0.26364 Eigenvalues --- 0.26803 0.27155 0.27490 0.28004 0.28066 Eigenvalues --- 0.29582 0.40542 0.41515 0.43170 0.45956 Eigenvalues --- 0.49299 0.58256 0.63843 0.66580 0.70546 Eigenvalues --- 0.82728 Eigenvectors required to have negative eigenvalues: R14 D22 D27 D19 R19 1 -0.67198 0.25137 -0.24963 0.24290 0.20110 D29 A29 R20 R9 A22 1 -0.19117 -0.16668 -0.15896 0.15408 0.15077 RFO step: Lambda0=4.650133032D-06 Lambda=-7.17540830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00225276 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000387 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55808 0.00001 0.00000 -0.00017 -0.00017 2.55791 R2 2.73733 0.00004 0.00000 0.00018 0.00018 2.73750 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05568 R4 2.75796 -0.00002 0.00000 0.00036 0.00036 2.75832 R5 2.06049 0.00000 0.00000 0.00002 0.00002 2.06050 R6 2.75906 -0.00014 0.00000 0.00051 0.00051 2.75956 R7 2.58671 -0.00020 0.00000 -0.00067 -0.00067 2.58604 R8 2.75988 0.00000 0.00000 0.00020 0.00020 2.76008 R9 2.59742 -0.00009 0.00000 -0.00033 -0.00033 2.59709 R10 2.55889 0.00001 0.00000 -0.00014 -0.00014 2.55875 R11 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04711 -0.00001 0.00000 -0.00003 -0.00003 2.04708 R14 3.96484 -0.00028 0.00000 0.00761 0.00761 3.97245 R15 2.04974 -0.00003 0.00000 -0.00024 -0.00024 2.04950 R16 2.04795 -0.00005 0.00000 0.00001 0.00001 2.04796 R17 2.04606 -0.00006 0.00000 -0.00003 -0.00003 2.04602 R18 2.69457 -0.00006 0.00000 -0.00003 -0.00003 2.69454 R19 2.74441 -0.00002 0.00000 -0.00080 -0.00080 2.74361 R20 4.08127 -0.00007 0.00000 0.00039 0.00039 4.08166 A1 2.09821 0.00001 0.00000 0.00005 0.00005 2.09826 A2 2.12729 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05766 0.00000 0.00000 -0.00008 -0.00008 2.05758 A4 2.12360 -0.00005 0.00000 0.00016 0.00016 2.12375 A5 2.11796 0.00003 0.00000 0.00000 0.00000 2.11796 A6 2.04157 0.00003 0.00000 -0.00015 -0.00015 2.04142 A7 2.06115 0.00006 0.00000 -0.00025 -0.00025 2.06090 A8 2.10334 0.00033 0.00000 -0.00016 -0.00016 2.10318 A9 2.11203 -0.00040 0.00000 0.00037 0.00037 2.11240 A10 2.05207 0.00003 0.00000 -0.00003 -0.00003 2.05204 A11 2.12171 -0.00020 0.00000 0.00036 0.00036 2.12206 A12 2.10254 0.00015 0.00000 -0.00029 -0.00029 2.10224 A13 2.12221 -0.00005 0.00000 0.00012 0.00012 2.12233 A14 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A15 2.11815 0.00003 0.00000 -0.00001 -0.00001 2.11814 A16 2.10864 0.00000 0.00000 -0.00002 -0.00002 2.10862 A17 2.05364 0.00000 0.00000 -0.00004 -0.00004 2.05360 A18 2.12089 0.00000 0.00000 0.00006 0.00006 2.12095 A19 2.13343 0.00000 0.00000 -0.00039 -0.00039 2.13304 A20 1.70561 -0.00087 0.00000 -0.00134 -0.00134 1.70427 A21 2.16347 0.00011 0.00000 0.00066 0.00066 2.16413 A22 1.74489 0.00070 0.00000 0.00240 0.00240 1.74730 A23 1.97849 -0.00008 0.00000 0.00003 0.00003 1.97851 A24 2.14289 0.00005 0.00000 0.00026 0.00026 2.14315 A25 2.11750 0.00004 0.00000 0.00032 0.00032 2.11782 A26 1.96288 -0.00003 0.00000 0.00007 0.00007 1.96295 A27 2.27656 0.00004 0.00000 0.00051 0.00051 2.27707 A28 2.11811 -0.00054 0.00000 0.00025 0.00024 2.11836 A29 1.98598 -0.00038 0.00000 0.00105 0.00105 1.98703 D1 0.02347 0.00005 0.00000 -0.00006 -0.00006 0.02341 D2 -3.12939 0.00001 0.00000 -0.00002 -0.00002 -3.12941 D3 -3.12582 0.00004 0.00000 -0.00004 -0.00004 -3.12586 D4 0.00450 0.00000 0.00000 0.00000 0.00000 0.00449 D5 0.00188 0.00004 0.00000 -0.00018 -0.00018 0.00169 D6 3.13825 -0.00002 0.00000 -0.00018 -0.00018 3.13807 D7 -3.13231 0.00004 0.00000 -0.00020 -0.00020 -3.13252 D8 0.00406 -0.00001 0.00000 -0.00019 -0.00019 0.00386 D9 -0.03498 -0.00012 0.00000 0.00047 0.00047 -0.03451 D10 -3.05391 0.00004 0.00000 0.00076 0.00076 -3.05315 D11 3.11741 -0.00008 0.00000 0.00043 0.00043 3.11785 D12 0.09849 0.00008 0.00000 0.00072 0.00072 0.09921 D13 0.02153 0.00010 0.00000 -0.00063 -0.00063 0.02091 D14 -2.99491 0.00024 0.00000 -0.00086 -0.00086 -2.99576 D15 3.03982 0.00000 0.00000 -0.00095 -0.00095 3.03887 D16 0.02338 0.00013 0.00000 -0.00118 -0.00118 0.02219 D17 0.10912 0.00022 0.00000 0.00053 0.00053 0.10964 D18 1.97644 0.00047 0.00000 0.00241 0.00241 1.97884 D19 -2.88958 0.00001 0.00000 -0.00227 -0.00227 -2.89185 D20 -2.90620 0.00035 0.00000 0.00087 0.00087 -2.90533 D21 -1.03888 0.00060 0.00000 0.00275 0.00275 -1.03613 D22 0.37829 0.00014 0.00000 -0.00192 -0.00192 0.37636 D23 0.00234 -0.00002 0.00000 0.00040 0.00040 0.00275 D24 -3.14063 0.00001 0.00000 0.00035 0.00035 -3.14028 D25 3.02023 -0.00018 0.00000 0.00068 0.00068 3.02091 D26 -0.12275 -0.00014 0.00000 0.00062 0.00062 -0.12213 D27 -0.47325 0.00001 0.00000 0.00144 0.00144 -0.47181 D28 3.06094 -0.00018 0.00000 -0.00062 -0.00062 3.06032 D29 2.79707 0.00015 0.00000 0.00118 0.00118 2.79825 D30 0.04807 -0.00004 0.00000 -0.00087 -0.00087 0.04720 D31 -0.01473 -0.00005 0.00000 0.00000 0.00000 -0.01473 D32 3.13228 0.00001 0.00000 -0.00001 -0.00001 3.13228 D33 3.12830 -0.00009 0.00000 0.00006 0.00006 3.12836 D34 -0.00787 -0.00003 0.00000 0.00005 0.00005 -0.00781 D35 0.69808 0.00007 0.00000 -0.00064 -0.00064 0.69745 D36 2.87589 0.00000 0.00000 -0.00077 -0.00077 2.87512 D37 -1.78129 -0.00002 0.00000 -0.00024 -0.00025 -1.78153 D38 -2.34449 0.00005 0.00000 -0.00010 -0.00010 -2.34459 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.008114 0.001800 NO RMS Displacement 0.002255 0.001200 NO Predicted change in Energy=-1.262532D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914538 -0.540857 -0.006405 2 6 0 -0.044923 0.451044 -0.309885 3 6 0 1.111372 0.220211 -1.170261 4 6 0 1.337754 -1.133484 -1.668985 5 6 0 0.372311 -2.162866 -1.292734 6 6 0 -0.698148 -1.880623 -0.513078 7 1 0 1.995174 2.154137 -0.845417 8 1 0 -1.785227 -0.369187 0.622701 9 1 0 -0.183805 1.463372 0.070658 10 6 0 2.031294 1.211746 -1.378392 11 6 0 2.488497 -1.470064 -2.340749 12 1 0 0.550298 -3.169988 -1.668567 13 1 0 -1.422594 -2.648090 -0.240095 14 1 0 3.070481 -0.750782 -2.905023 15 16 0 3.907722 -1.125932 -0.530522 16 8 0 3.637469 -2.198808 0.368954 17 8 0 3.653394 0.297733 -0.402523 18 1 0 2.778602 1.190420 -2.164089 19 1 0 2.685839 -2.490687 -2.643480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353588 0.000000 3 C 2.457254 1.459639 0.000000 4 C 2.861503 2.503932 1.460297 0.000000 5 C 2.437526 2.823579 2.498053 1.460572 0.000000 6 C 1.448625 2.429951 2.849519 2.457485 1.354033 7 H 4.053808 2.710962 2.150976 3.452379 4.633604 8 H 1.087817 2.138026 3.457223 3.948289 3.397226 9 H 2.134677 1.090371 2.182387 3.476372 3.913784 10 C 3.692139 2.455819 1.368472 2.462833 3.761325 11 C 4.230039 3.772702 2.474580 1.374322 2.461006 12 H 3.438147 3.913078 3.472257 2.183446 1.089599 13 H 2.180174 3.392267 3.938698 3.457640 2.136626 14 H 4.932183 4.229050 2.791117 2.162543 3.445806 15 S 4.885817 4.261330 3.168745 2.810853 3.762357 16 O 4.859060 4.587215 3.821257 3.252199 3.663844 17 O 4.661132 3.702653 2.656560 3.002416 4.196729 18 H 4.614347 3.457895 2.169943 2.778795 4.218296 19 H 4.870187 4.642898 3.463855 2.146852 2.698962 6 7 8 9 10 6 C 0.000000 7 H 4.862481 0.000000 8 H 2.180866 4.776397 0.000000 9 H 3.433308 2.462580 2.495512 0.000000 10 C 4.214424 1.083267 4.590159 2.658895 0.000000 11 C 3.696437 3.951483 5.315890 4.643396 2.885701 12 H 2.134534 5.577773 4.306864 5.003183 4.634344 13 H 1.090113 5.925279 2.463599 4.305263 5.303149 14 H 4.604401 3.719786 6.014013 4.934322 2.694815 15 S 4.667323 3.809967 5.857667 4.879191 3.115221 16 O 4.435853 4.808321 5.728659 5.301196 4.155104 17 O 4.867584 2.528257 5.574448 4.038157 2.102130 18 H 4.923914 1.811464 5.570198 3.720813 1.084547 19 H 4.045017 5.028363 5.929514 5.588916 3.966974 11 12 13 14 15 11 C 0.000000 12 H 2.664242 0.000000 13 H 4.593160 2.491026 0.000000 14 H 1.083734 3.705767 5.557818 0.000000 15 S 2.325844 4.092140 5.550998 2.545577 0.000000 16 O 3.032110 3.824304 5.116349 3.624524 1.425888 17 O 2.870333 4.822568 5.871108 2.775190 1.451856 18 H 2.682079 4.921792 6.007158 2.098199 3.051055 19 H 1.082710 2.443858 4.762379 1.801006 2.796452 16 17 18 19 16 O 0.000000 17 O 2.613072 0.000000 18 H 4.317502 2.159923 0.000000 19 H 3.172625 3.705851 3.713349 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 2.778174 0.149785 -0.767191 2 6 0 1.934985 1.174016 -0.498522 3 6 0 0.762261 0.998443 0.352618 4 6 0 0.489775 -0.335424 0.880838 5 6 0 1.428483 -1.401710 0.541523 6 6 0 2.515996 -1.170264 -0.231234 7 1 0 -0.059627 2.949110 -0.029609 8 1 0 3.660950 0.280304 -1.389297 9 1 0 2.108450 2.172228 -0.901501 10 6 0 -0.130096 2.021467 0.525351 11 6 0 -0.678328 -0.621429 1.546044 12 1 0 1.216144 -2.393681 0.939180 13 1 0 3.220418 -1.965198 -0.476623 14 1 0 -1.245233 0.128254 2.085556 15 16 0 -2.065224 -0.279801 -0.289538 16 8 0 -1.816475 -1.381792 -1.159536 17 8 0 -1.767093 1.132196 -0.448500 18 1 0 -0.886919 2.041359 1.301924 19 1 0 -0.909554 -1.628101 1.870707 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574978 0.8108464 0.6890177 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0710993486 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: "H:\Y3\TS\Exercise 3\DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000842 0.000130 0.000669 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825506943E-02 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 0.9998 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 -0.000004268 -0.000013792 -0.000000508 2 6 0.000012669 0.000004652 -0.000014409 3 6 -0.000049789 -0.000036830 -0.000005188 4 6 -0.000016240 0.000007742 0.000023152 5 6 0.000009431 0.000001311 -0.000004609 6 6 -0.000005658 0.000008948 0.000006094 7 1 -0.000024109 0.000013059 -0.000003668 8 1 0.000000576 -0.000000126 0.000000023 9 1 -0.000000279 -0.000000209 -0.000000326 10 6 0.000093647 0.000000753 0.000037002 11 6 0.000027577 0.000014846 0.000009758 12 1 -0.000000119 0.000000321 -0.000000329 13 1 0.000000112 0.000000118 -0.000000059 14 1 -0.000002953 -0.000004310 0.000002284 15 16 -0.000013189 -0.000056191 -0.000027301 16 8 -0.000000459 0.000002123 -0.000003743 17 8 -0.000020647 0.000056049 -0.000013666 18 1 -0.000007974 -0.000002397 -0.000011481 19 1 0.000001671 0.000003933 0.000006972 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093647 RMS 0.000021240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076011 RMS 0.000020849 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.07384 0.00170 0.00785 0.00855 0.01106 Eigenvalues --- 0.01236 0.01692 0.01888 0.02227 0.02279 Eigenvalues --- 0.02455 0.02699 0.02795 0.03038 0.03173 Eigenvalues --- 0.03617 0.06254 0.07827 0.07908 0.08535 Eigenvalues --- 0.09535 0.10294 0.10800 0.10944 0.11159 Eigenvalues --- 0.11258 0.13765 0.14836 0.15007 0.16492 Eigenvalues --- 0.19247 0.22174 0.24608 0.26267 0.26363 Eigenvalues --- 0.26799 0.27152 0.27489 0.27995 0.28065 Eigenvalues --- 0.29550 0.40538 0.41512 0.43145 0.45952 Eigenvalues --- 0.49310 0.58214 0.63843 0.66587 0.70541 Eigenvalues --- 0.82613 Eigenvectors required to have negative eigenvalues: R14 D27 D19 D22 D29 1 0.63497 0.26894 -0.23213 -0.22382 0.20894 R19 A29 A22 R20 D30 1 -0.19657 0.18247 -0.17738 0.16412 -0.16347 RFO step: Lambda0=1.641757592D-07 Lambda=-1.63190079D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093354 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55791 0.00001 0.00000 -0.00003 -0.00003 2.55788 R2 2.73750 0.00000 0.00000 0.00004 0.00004 2.73755 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75832 -0.00001 0.00000 0.00004 0.00004 2.75836 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75956 -0.00004 0.00000 0.00012 0.00012 2.75968 R7 2.58604 0.00003 0.00000 -0.00011 -0.00011 2.58592 R8 2.76008 -0.00001 0.00000 0.00004 0.00004 2.76012 R9 2.59709 0.00001 0.00000 -0.00012 -0.00012 2.59697 R10 2.55875 0.00001 0.00000 -0.00003 -0.00003 2.55873 R11 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06002 R13 2.04708 0.00001 0.00000 0.00001 0.00001 2.04709 R14 3.97245 -0.00004 0.00000 0.00242 0.00242 3.97487 R15 2.04950 0.00000 0.00000 -0.00001 -0.00001 2.04949 R16 2.04796 -0.00001 0.00000 -0.00002 -0.00002 2.04794 R17 2.04602 -0.00001 0.00000 -0.00001 -0.00001 2.04601 R18 2.69454 0.00000 0.00000 -0.00003 -0.00003 2.69451 R19 2.74361 0.00005 0.00000 -0.00009 -0.00009 2.74352 R20 4.08166 -0.00001 0.00000 -0.00010 -0.00010 4.08156 A1 2.09826 0.00000 0.00000 0.00002 0.00002 2.09828 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05758 0.00000 0.00000 -0.00002 -0.00002 2.05756 A4 2.12375 -0.00001 0.00000 0.00001 0.00001 2.12376 A5 2.11796 0.00000 0.00000 0.00001 0.00001 2.11797 A6 2.04142 0.00000 0.00000 -0.00001 -0.00001 2.04141 A7 2.06090 0.00001 0.00000 -0.00002 -0.00002 2.06087 A8 2.10318 0.00004 0.00000 0.00007 0.00007 2.10325 A9 2.11240 -0.00005 0.00000 -0.00001 -0.00001 2.11239 A10 2.05204 0.00001 0.00000 0.00000 0.00000 2.05204 A11 2.12206 -0.00003 0.00000 0.00001 0.00001 2.12207 A12 2.10224 0.00002 0.00000 0.00002 0.00002 2.10226 A13 2.12233 -0.00001 0.00000 0.00000 0.00000 2.12232 A14 2.04272 0.00000 0.00000 -0.00001 -0.00001 2.04271 A15 2.11814 0.00000 0.00000 0.00001 0.00001 2.11815 A16 2.10862 0.00000 0.00000 0.00001 0.00001 2.10863 A17 2.05360 0.00000 0.00000 -0.00002 -0.00002 2.05358 A18 2.12095 0.00000 0.00000 0.00001 0.00001 2.12096 A19 2.13304 0.00000 0.00000 -0.00006 -0.00006 2.13298 A20 1.70427 -0.00007 0.00000 -0.00017 -0.00017 1.70410 A21 2.16413 0.00000 0.00000 0.00000 0.00000 2.16414 A22 1.74730 0.00008 0.00000 0.00154 0.00154 1.74883 A23 1.97851 0.00000 0.00000 0.00003 0.00003 1.97854 A24 2.14315 0.00000 0.00000 0.00006 0.00006 2.14321 A25 2.11782 0.00000 0.00000 0.00006 0.00006 2.11789 A26 1.96295 0.00000 0.00000 0.00001 0.00001 1.96297 A27 2.27707 0.00000 0.00000 0.00010 0.00010 2.27717 A28 2.11836 -0.00006 0.00000 -0.00041 -0.00041 2.11795 A29 1.98703 -0.00004 0.00000 -0.00051 -0.00051 1.98652 D1 0.02341 0.00000 0.00000 0.00000 0.00000 0.02341 D2 -3.12941 0.00000 0.00000 0.00010 0.00010 -3.12932 D3 -3.12586 0.00000 0.00000 -0.00003 -0.00003 -3.12590 D4 0.00449 0.00000 0.00000 0.00007 0.00007 0.00456 D5 0.00169 0.00000 0.00000 -0.00027 -0.00027 0.00142 D6 3.13807 0.00000 0.00000 -0.00031 -0.00031 3.13776 D7 -3.13252 0.00000 0.00000 -0.00024 -0.00024 -3.13276 D8 0.00386 0.00000 0.00000 -0.00028 -0.00028 0.00358 D9 -0.03451 -0.00001 0.00000 0.00060 0.00060 -0.03391 D10 -3.05315 0.00001 0.00000 0.00028 0.00028 -3.05287 D11 3.11785 -0.00001 0.00000 0.00051 0.00051 3.11836 D12 0.09921 0.00001 0.00000 0.00018 0.00018 0.09939 D13 0.02091 0.00001 0.00000 -0.00092 -0.00092 0.01999 D14 -2.99576 0.00002 0.00000 -0.00120 -0.00120 -2.99696 D15 3.03887 0.00000 0.00000 -0.00058 -0.00058 3.03829 D16 0.02219 0.00001 0.00000 -0.00086 -0.00086 0.02133 D17 0.10964 0.00001 0.00000 -0.00097 -0.00097 0.10867 D18 1.97884 0.00005 0.00000 0.00077 0.00077 1.97962 D19 -2.89185 0.00001 0.00000 -0.00070 -0.00070 -2.89255 D20 -2.90533 0.00002 0.00000 -0.00131 -0.00131 -2.90664 D21 -1.03613 0.00006 0.00000 0.00043 0.00043 -1.03570 D22 0.37636 0.00002 0.00000 -0.00104 -0.00104 0.37532 D23 0.00275 0.00000 0.00000 0.00068 0.00068 0.00343 D24 -3.14028 0.00000 0.00000 0.00072 0.00072 -3.13956 D25 3.02091 -0.00001 0.00000 0.00096 0.00096 3.02187 D26 -0.12213 -0.00001 0.00000 0.00100 0.00100 -0.12112 D27 -0.47181 -0.00001 0.00000 0.00086 0.00086 -0.47095 D28 3.06032 -0.00001 0.00000 0.00043 0.00043 3.06075 D29 2.79825 0.00000 0.00000 0.00057 0.00057 2.79882 D30 0.04720 0.00000 0.00000 0.00014 0.00014 0.04733 D31 -0.01473 0.00000 0.00000 -0.00009 -0.00009 -0.01482 D32 3.13228 0.00000 0.00000 -0.00004 -0.00004 3.13223 D33 3.12836 -0.00001 0.00000 -0.00013 -0.00013 3.12823 D34 -0.00781 0.00000 0.00000 -0.00009 -0.00009 -0.00790 D35 0.69745 0.00000 0.00000 0.00047 0.00047 0.69791 D36 2.87512 0.00000 0.00000 0.00079 0.00079 2.87591 D37 -1.78153 0.00000 0.00000 -0.00059 -0.00059 -1.78213 D38 -2.34459 0.00001 0.00000 -0.00028 -0.00028 -2.34487 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002985 0.001800 NO RMS Displacement 0.000934 0.001200 YES Predicted change in Energy= 4.933939D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914925 -0.540626 -0.006770 2 6 0 -0.045455 0.451362 -0.310324 3 6 0 1.111315 0.220446 -1.170075 4 6 0 1.337854 -1.133333 -1.668687 5 6 0 0.372742 -2.162888 -1.291987 6 6 0 -0.697956 -1.880603 -0.512700 7 1 0 1.994227 2.154807 -0.845971 8 1 0 -1.785933 -0.368904 0.621883 9 1 0 -0.184733 1.463814 0.069744 10 6 0 2.031232 1.211935 -1.378046 11 6 0 2.488268 -1.469671 -2.341005 12 1 0 0.551226 -3.170173 -1.667156 13 1 0 -1.422172 -2.648179 -0.239413 14 1 0 3.070168 -0.750210 -2.905120 15 16 0 3.908039 -1.126814 -0.531046 16 8 0 3.637980 -2.200387 0.367629 17 8 0 3.654142 0.296773 -0.401846 18 1 0 2.779316 1.190141 -2.162983 19 1 0 2.685636 -2.490198 -2.644019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353574 0.000000 3 C 2.457266 1.459661 0.000000 4 C 2.861517 2.503987 1.460360 0.000000 5 C 2.437540 2.823624 2.498126 1.460592 0.000000 6 C 1.448647 2.429974 2.849563 2.457487 1.354019 7 H 4.053736 2.710894 2.150890 3.452470 4.633641 8 H 1.087819 2.138016 3.457238 3.948305 3.397228 9 H 2.134669 1.090371 2.182397 3.476433 3.913829 10 C 3.692114 2.455836 1.368412 2.462829 3.761307 11 C 4.230071 3.772769 2.474586 1.374259 2.460984 12 H 3.438168 3.913124 3.472332 2.183462 1.089602 13 H 2.180184 3.392275 3.938743 3.457647 2.136617 14 H 4.932071 4.228930 2.790996 2.162513 3.445862 15 S 4.886661 4.262566 3.169406 2.810715 3.761755 16 O 4.860445 4.589018 3.822173 3.252040 3.662992 17 O 4.661941 3.703956 2.657437 3.002545 4.196411 18 H 4.614350 3.457958 2.169886 2.778610 4.218180 19 H 4.870313 4.643033 3.463898 2.146828 2.699000 6 7 8 9 10 6 C 0.000000 7 H 4.862453 0.000000 8 H 2.180873 4.776330 0.000000 9 H 3.433331 2.462493 2.495507 0.000000 10 C 4.214390 1.083273 4.590155 2.658955 0.000000 11 C 3.696430 3.951714 5.315938 4.643488 2.885686 12 H 2.134530 5.577814 4.306869 5.003228 4.634315 13 H 1.090113 5.925231 2.463584 4.305266 5.303109 14 H 4.604370 3.719794 6.013889 4.934177 2.694690 15 S 4.667304 3.811940 5.858753 4.880890 3.116017 16 O 4.435942 4.810662 5.730429 5.303607 4.156076 17 O 4.867649 2.530782 5.575443 4.039968 2.103408 18 H 4.923853 1.811482 5.570243 3.720962 1.084542 19 H 4.045098 5.028627 5.929665 5.589073 3.966953 11 12 13 14 15 11 C 0.000000 12 H 2.664191 0.000000 13 H 4.593159 2.491029 0.000000 14 H 1.083724 3.705921 5.557823 0.000000 15 S 2.325780 4.090753 5.550743 2.545601 0.000000 16 O 3.031911 3.822157 5.116068 3.624404 1.425871 17 O 2.870527 4.821702 5.870953 2.775532 1.451811 18 H 2.681605 4.921644 6.007106 2.097695 3.050494 19 H 1.082703 2.443836 4.762475 1.800999 2.796022 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 4.317058 2.159869 0.000000 19 H 3.171903 3.705745 3.712825 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 2.778865 0.148565 -0.766639 2 6 0 1.936358 1.173406 -0.498229 3 6 0 0.762970 0.998591 0.352189 4 6 0 0.489530 -0.335085 0.880573 5 6 0 1.427358 -1.402140 0.541162 6 6 0 2.515322 -1.171427 -0.231154 7 1 0 -0.056904 2.950050 -0.029840 8 1 0 3.662099 0.278506 -1.388220 9 1 0 2.110814 2.171553 -0.900941 10 6 0 -0.128836 2.022098 0.524427 11 6 0 -0.678477 -0.620046 1.546264 12 1 0 1.213933 -2.394066 0.938357 13 1 0 3.219104 -1.966916 -0.476583 14 1 0 -1.244938 0.130245 2.085376 15 16 0 -2.065562 -0.279327 -0.289262 16 8 0 -1.817547 -1.382327 -1.158164 17 8 0 -1.767053 1.132374 -0.449719 18 1 0 -0.886519 2.042124 1.300151 19 1 0 -0.910320 -1.626413 1.871412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575599 0.8107550 0.6888172 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0607236117 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: "H:\Y3\TS\Exercise 3\DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000221 0.000004 0.000207 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822832738E-02 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9998 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 0.000000590 0.000002895 -0.000000422 2 6 -0.000001696 -0.000000744 0.000004823 3 6 0.000003661 0.000005040 -0.000016486 4 6 -0.000002515 -0.000002898 0.000010363 5 6 -0.000000713 0.000000015 0.000000909 6 6 0.000002056 -0.000002306 0.000001486 7 1 0.000011322 -0.000009654 0.000016215 8 1 0.000000115 -0.000000283 0.000000495 9 1 -0.000000164 0.000000329 -0.000000821 10 6 -0.000031646 0.000014903 -0.000022390 11 6 -0.000007274 -0.000005155 -0.000016733 12 1 -0.000002188 0.000000747 -0.000003864 13 1 -0.000000414 0.000000235 -0.000000408 14 1 -0.000000848 0.000003386 -0.000003791 15 16 0.000016150 0.000015073 0.000025590 16 8 0.000000218 -0.000002724 0.000003787 17 8 0.000011107 -0.000016852 -0.000004210 18 1 0.000002098 0.000002893 0.000004270 19 1 0.000000143 -0.000004900 0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031646 RMS 0.000009124 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 0.000062840 RMS 0.000014615 Search for a saddle point. Step number 5 out of a maximum of 97 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 0.00599 0.00759 0.00859 0.01100 Eigenvalues --- 0.01440 0.01699 0.01902 0.02252 0.02281 Eigenvalues --- 0.02493 0.02711 0.02886 0.03039 0.03217 Eigenvalues --- 0.03604 0.06290 0.07835 0.07931 0.08538 Eigenvalues --- 0.09537 0.10295 0.10800 0.10944 0.11159 Eigenvalues --- 0.11258 0.13770 0.14836 0.15011 0.16493 Eigenvalues --- 0.19248 0.22378 0.24683 0.26268 0.26364 Eigenvalues --- 0.26802 0.27153 0.27490 0.28003 0.28065 Eigenvalues --- 0.29577 0.40542 0.41522 0.43166 0.45956 Eigenvalues --- 0.49335 0.58311 0.63843 0.66585 0.70546 Eigenvalues --- 0.82809 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.66836 -0.26506 0.24530 0.23972 -0.20175 R19 A29 R9 R20 D30 1 0.19849 -0.16626 0.15358 -0.14915 0.14239 RFO step: Lambda0=5.179567441D-08 Lambda=-1.04286432D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047973 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55788 0.00000 0.00000 0.00002 0.00002 2.55790 R2 2.73755 0.00000 0.00000 -0.00003 -0.00003 2.73752 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 -0.00002 -0.00002 2.75834 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75968 0.00001 0.00000 -0.00007 -0.00007 2.75961 R7 2.58592 0.00001 0.00000 0.00009 0.00009 2.58601 R8 2.76012 0.00000 0.00000 -0.00002 -0.00002 2.76010 R9 2.59697 0.00000 0.00000 0.00006 0.00006 2.59704 R10 2.55873 0.00000 0.00000 0.00001 0.00001 2.55874 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R14 3.97487 0.00003 0.00000 -0.00103 -0.00103 3.97383 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04601 0.00000 0.00000 0.00001 0.00001 2.04602 R18 2.69451 0.00000 0.00000 0.00001 0.00001 2.69452 R19 2.74352 -0.00001 0.00000 0.00005 0.00005 2.74358 R20 4.08156 0.00000 0.00000 -0.00003 -0.00003 4.08153 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11795 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 -0.00001 0.00000 -0.00001 -0.00001 2.06087 A8 2.10325 -0.00003 0.00000 -0.00009 -0.00009 2.10316 A9 2.11239 0.00003 0.00000 0.00006 0.00006 2.11244 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.12207 0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10226 -0.00001 0.00000 -0.00003 -0.00003 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05358 0.00000 0.00000 0.00001 0.00001 2.05360 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13298 -0.00001 0.00000 -0.00007 -0.00007 2.13291 A20 1.70410 0.00006 0.00000 0.00020 0.00020 1.70429 A21 2.16414 0.00000 0.00000 0.00002 0.00002 2.16416 A22 1.74883 -0.00006 0.00000 -0.00082 -0.00082 1.74801 A23 1.97854 0.00001 0.00000 0.00007 0.00007 1.97861 A24 2.14321 0.00000 0.00000 -0.00004 -0.00004 2.14317 A25 2.11789 0.00000 0.00000 -0.00004 -0.00004 2.11785 A26 1.96297 0.00000 0.00000 0.00005 0.00005 1.96301 A27 2.27717 0.00000 0.00000 -0.00004 -0.00004 2.27713 A28 2.11795 0.00005 0.00000 0.00030 0.00030 2.11825 A29 1.98652 0.00004 0.00000 0.00054 0.00054 1.98705 D1 0.02341 0.00000 0.00000 -0.00006 -0.00006 0.02335 D2 -3.12932 0.00000 0.00000 -0.00013 -0.00013 -3.12944 D3 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12591 D4 0.00456 0.00000 0.00000 -0.00008 -0.00008 0.00448 D5 0.00142 0.00000 0.00000 0.00014 0.00014 0.00156 D6 3.13776 0.00000 0.00000 0.00020 0.00020 3.13796 D7 -3.13276 0.00000 0.00000 0.00009 0.00009 -3.13267 D8 0.00358 0.00000 0.00000 0.00016 0.00016 0.00374 D9 -0.03391 0.00001 0.00000 -0.00025 -0.00025 -0.03416 D10 -3.05287 0.00000 0.00000 0.00006 0.00006 -3.05281 D11 3.11836 0.00000 0.00000 -0.00019 -0.00019 3.11817 D12 0.09939 0.00000 0.00000 0.00012 0.00012 0.09951 D13 0.01999 0.00000 0.00000 0.00047 0.00047 0.02047 D14 -2.99696 -0.00001 0.00000 0.00055 0.00055 -2.99642 D15 3.03829 0.00000 0.00000 0.00015 0.00015 3.03844 D16 0.02133 -0.00001 0.00000 0.00023 0.00023 0.02156 D17 0.10867 0.00000 0.00000 0.00067 0.00067 0.10934 D18 1.97962 -0.00003 0.00000 -0.00023 -0.00023 1.97939 D19 -2.89255 0.00000 0.00000 0.00044 0.00044 -2.89211 D20 -2.90664 -0.00001 0.00000 0.00099 0.00099 -2.90565 D21 -1.03570 -0.00003 0.00000 0.00009 0.00009 -1.03560 D22 0.37532 -0.00001 0.00000 0.00076 0.00076 0.37608 D23 0.00343 0.00000 0.00000 -0.00042 -0.00042 0.00301 D24 -3.13956 0.00000 0.00000 -0.00050 -0.00050 -3.14006 D25 3.02187 0.00001 0.00000 -0.00049 -0.00049 3.02138 D26 -0.12112 0.00001 0.00000 -0.00057 -0.00057 -0.12169 D27 -0.47095 0.00000 0.00000 -0.00035 -0.00035 -0.47130 D28 3.06075 0.00000 0.00000 -0.00027 -0.00027 3.06048 D29 2.79882 -0.00001 0.00000 -0.00028 -0.00028 2.79854 D30 0.04733 -0.00001 0.00000 -0.00020 -0.00020 0.04714 D31 -0.01482 0.00000 0.00000 0.00012 0.00012 -0.01470 D32 3.13223 0.00000 0.00000 0.00005 0.00005 3.13228 D33 3.12823 0.00001 0.00000 0.00019 0.00019 3.12843 D34 -0.00790 0.00000 0.00000 0.00012 0.00012 -0.00778 D35 0.69791 0.00000 0.00000 -0.00067 -0.00067 0.69724 D36 2.87591 -0.00001 0.00000 -0.00092 -0.00092 2.87499 D37 -1.78213 0.00000 0.00000 0.00061 0.00061 -1.78152 D38 -2.34487 -0.00001 0.00000 0.00035 0.00035 -2.34452 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001574 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-2.624535D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,17) 2.1034 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2226 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8895 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6825 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3506 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.964 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0793 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5073 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0309 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5734 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5857 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4508 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6001 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.361 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6617 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2106 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6376 -DE/DX = 0.0001 ! ! A21 A(3,10,18) 123.996 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.2007 -DE/DX = -0.0001 ! ! A23 A(7,10,18) 113.3621 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7969 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.3459 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4696 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.472 -DE/DX = 0.0 ! ! A28 A(10,17,15) 121.3496 -DE/DX = 0.0001 ! ! A29 A(15,17,18) 113.8192 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3414 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2966 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1007 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2613 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0815 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7805 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4938 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2052 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9427 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9168 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6686 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6945 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1454 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.7134 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0809 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2222 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2263 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 113.4236 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.731 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.5383 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -59.341 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 21.5044 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1966 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8836 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1403 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9398 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -26.9833 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 175.3679 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3608 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 2.712 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.849 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4638 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2346 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4526 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 39.9875 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 164.7775 -DE/DX = 0.0 ! ! D37 D(16,15,17,10) -102.1083 -DE/DX = 0.0 ! ! D38 D(16,15,17,18) -134.3514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914925 -0.540626 -0.006770 2 6 0 -0.045455 0.451362 -0.310324 3 6 0 1.111315 0.220446 -1.170075 4 6 0 1.337854 -1.133333 -1.668687 5 6 0 0.372742 -2.162888 -1.291987 6 6 0 -0.697956 -1.880603 -0.512700 7 1 0 1.994227 2.154807 -0.845971 8 1 0 -1.785933 -0.368904 0.621883 9 1 0 -0.184733 1.463814 0.069744 10 6 0 2.031232 1.211935 -1.378046 11 6 0 2.488268 -1.469671 -2.341005 12 1 0 0.551226 -3.170173 -1.667156 13 1 0 -1.422172 -2.648179 -0.239413 14 1 0 3.070168 -0.750210 -2.905120 15 16 0 3.908039 -1.126814 -0.531046 16 8 0 3.637980 -2.200387 0.367629 17 8 0 3.654142 0.296773 -0.401846 18 1 0 2.779316 1.190141 -2.162983 19 1 0 2.685636 -2.490198 -2.644019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353574 0.000000 3 C 2.457266 1.459661 0.000000 4 C 2.861517 2.503987 1.460360 0.000000 5 C 2.437540 2.823624 2.498126 1.460592 0.000000 6 C 1.448647 2.429974 2.849563 2.457487 1.354019 7 H 4.053736 2.710894 2.150890 3.452470 4.633641 8 H 1.087819 2.138016 3.457238 3.948305 3.397228 9 H 2.134669 1.090371 2.182397 3.476433 3.913829 10 C 3.692114 2.455836 1.368412 2.462829 3.761307 11 C 4.230071 3.772769 2.474586 1.374259 2.460984 12 H 3.438168 3.913124 3.472332 2.183462 1.089602 13 H 2.180184 3.392275 3.938743 3.457647 2.136617 14 H 4.932071 4.228930 2.790996 2.162513 3.445862 15 S 4.886661 4.262566 3.169406 2.810715 3.761755 16 O 4.860445 4.589018 3.822173 3.252040 3.662992 17 O 4.661941 3.703956 2.657437 3.002545 4.196411 18 H 4.614350 3.457958 2.169886 2.778610 4.218180 19 H 4.870313 4.643033 3.463898 2.146828 2.699000 6 7 8 9 10 6 C 0.000000 7 H 4.862453 0.000000 8 H 2.180873 4.776330 0.000000 9 H 3.433331 2.462493 2.495507 0.000000 10 C 4.214390 1.083273 4.590155 2.658955 0.000000 11 C 3.696430 3.951714 5.315938 4.643488 2.885686 12 H 2.134530 5.577814 4.306869 5.003228 4.634315 13 H 1.090113 5.925231 2.463584 4.305266 5.303109 14 H 4.604370 3.719794 6.013889 4.934177 2.694690 15 S 4.667304 3.811940 5.858753 4.880890 3.116017 16 O 4.435942 4.810662 5.730429 5.303607 4.156076 17 O 4.867649 2.530782 5.575443 4.039968 2.103408 18 H 4.923853 1.811482 5.570243 3.720962 1.084542 19 H 4.045098 5.028627 5.929665 5.589073 3.966953 11 12 13 14 15 11 C 0.000000 12 H 2.664191 0.000000 13 H 4.593159 2.491029 0.000000 14 H 1.083724 3.705921 5.557823 0.000000 15 S 2.325780 4.090753 5.550743 2.545601 0.000000 16 O 3.031911 3.822157 5.116068 3.624404 1.425871 17 O 2.870527 4.821702 5.870953 2.775532 1.451811 18 H 2.681605 4.921644 6.007106 2.097695 3.050494 19 H 1.082703 2.443836 4.762475 1.800999 2.796022 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 4.317058 2.159869 0.000000 19 H 3.171903 3.705745 3.712825 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 2.778865 0.148565 -0.766639 2 6 0 1.936358 1.173406 -0.498229 3 6 0 0.762970 0.998591 0.352189 4 6 0 0.489530 -0.335085 0.880573 5 6 0 1.427358 -1.402140 0.541162 6 6 0 2.515322 -1.171427 -0.231154 7 1 0 -0.056904 2.950050 -0.029840 8 1 0 3.662099 0.278506 -1.388220 9 1 0 2.110814 2.171553 -0.900941 10 6 0 -0.128836 2.022098 0.524427 11 6 0 -0.678477 -0.620046 1.546264 12 1 0 1.213933 -2.394066 0.938357 13 1 0 3.219104 -1.966916 -0.476583 14 1 0 -1.244938 0.130245 2.085376 15 16 0 -2.065562 -0.279327 -0.289262 16 8 0 -1.817547 -1.382327 -1.158164 17 8 0 -1.767053 1.132374 -0.449719 18 1 0 -0.886519 2.042124 1.300151 19 1 0 -0.910320 -1.626413 1.871412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575599 0.8107550 0.6888172 ********************************************************************** 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 -- -1.16687 -1.09744 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74637 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61062 -0.59128 -0.56408 -0.54221 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51028 -0.49622 Alpha occ. eigenvalues -- -0.47868 -0.45412 -0.43959 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37830 -0.34188 -0.31063 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14091 0.14310 0.15864 Alpha virt. eigenvalues -- 0.16927 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28459 0.29403 Alpha virt. eigenvalues -- 0.30007 0.30522 0.33600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09744 -1.08154 -1.01591 -0.98977 1 1 C 1S 0.01505 0.27698 -0.16390 0.36630 0.17665 2 1PX -0.00851 -0.09263 0.04627 -0.03906 -0.04925 3 1PY -0.00031 -0.00292 0.00634 -0.04766 0.13501 4 1PZ 0.00494 0.06166 -0.03266 0.03945 -0.00472 5 2 C 1S 0.02354 0.30728 -0.15133 0.14499 0.38237 6 1PX -0.01037 -0.03232 -0.00478 0.13177 -0.03109 7 1PY -0.00767 -0.09035 0.05325 -0.10978 0.01351 8 1PZ 0.00674 0.04646 -0.01381 -0.05435 0.01747 9 3 C 1S 0.06818 0.38387 -0.10954 -0.27879 0.29220 10 1PX -0.02353 0.01062 -0.04868 0.16612 0.03752 11 1PY -0.01771 -0.05941 0.03621 -0.04586 0.19154 12 1PZ 0.00483 -0.00583 0.01386 -0.08310 -0.08849 13 4 C 1S 0.09728 0.38053 -0.12663 -0.27204 -0.30987 14 1PX -0.03426 0.03687 -0.04711 0.15043 0.04025 15 1PY 0.00677 0.03569 0.01154 -0.08261 0.18565 16 1PZ -0.00917 -0.04392 0.02567 -0.06016 -0.06058 17 5 C 1S 0.03681 0.30304 -0.16219 0.14996 -0.36711 18 1PX -0.01454 0.00729 -0.01905 0.15424 0.03996 19 1PY 0.01571 0.10462 -0.04551 -0.00655 -0.01963 20 1PZ 0.00065 -0.03298 0.02461 -0.09602 -0.01959 21 6 C 1S 0.01745 0.28024 -0.16923 0.37490 -0.15809 22 1PX -0.00949 -0.07614 0.03868 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0.09969 0.09816 -0.05431 -0.04740 43 1D 0 -0.02563 -0.00849 -0.03368 -0.01124 -0.00119 44 1D+1 -0.01119 0.00764 0.00698 -0.00485 -0.00459 45 1D-1 0.04955 -0.02976 -0.05376 -0.00612 0.00755 46 1D+2 -0.08192 0.00799 -0.02457 -0.01970 -0.00526 47 1D-2 0.00392 0.01388 0.03386 0.00482 0.00161 48 16 O 1S 0.47505 -0.28175 -0.47905 -0.02373 0.05899 49 1PX -0.02948 0.02661 0.03265 -0.00838 -0.00905 50 1PY 0.22489 -0.07530 -0.09063 0.00982 0.01410 51 1PZ 0.14895 -0.05975 -0.10115 -0.01354 -0.00149 52 17 O 1S 0.39512 0.16891 0.59372 0.15451 0.03061 53 1PX -0.02492 0.01491 -0.04292 -0.05871 0.02196 54 1PY -0.23577 -0.03163 -0.17856 -0.06508 0.01465 55 1PZ 0.00760 0.03343 0.04039 -0.03082 0.00264 56 18 H 1S 0.02622 0.08192 0.01768 -0.15042 0.09584 57 19 H 1S 0.03503 0.05695 -0.01690 -0.10557 -0.14015 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74637 -0.71336 1 1 C 1S -0.26371 0.30217 0.10919 0.16773 -0.18829 2 1PX 0.03369 0.11952 0.06538 0.05369 -0.07112 3 1PY -0.20567 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0.05055 0.14545 0.10887 -0.12682 24 1PZ 0.09578 -0.12544 -0.13060 -0.02695 0.00518 25 7 H 1S 0.16774 0.13583 -0.17390 0.08575 -0.13452 26 8 H 1S -0.12729 0.19351 0.05825 0.12454 -0.15389 27 9 H 1S -0.12568 -0.06557 -0.24987 -0.04244 0.05751 28 10 C 1S 0.36726 0.27450 -0.15001 0.12097 -0.20907 29 1PX 0.01732 -0.09130 0.02556 -0.14429 0.10419 30 1PY -0.00275 0.05761 -0.17512 0.07443 -0.11821 31 1PZ -0.00293 0.05002 0.04923 0.02349 -0.07155 32 11 C 1S -0.33204 0.31781 -0.16512 -0.09022 0.23975 33 1PX -0.02959 -0.09553 0.07825 0.16669 -0.10612 34 1PY 0.00329 0.02343 0.14299 -0.01686 0.00505 35 1PZ 0.01044 0.05889 -0.08030 -0.02334 0.13815 36 12 H 1S 0.11608 -0.07446 -0.25267 0.02473 -0.06667 37 13 H 1S 0.15049 0.18174 0.05566 -0.11082 0.16351 38 14 H 1S -0.13518 0.20956 -0.07443 -0.10494 0.18001 39 15 S 1S -0.04021 0.03301 -0.00711 -0.41629 -0.31020 40 1PX -0.01676 0.03051 0.00520 0.01561 0.02092 41 1PY 0.00275 -0.03429 0.01490 -0.00277 -0.00063 42 1PZ -0.05382 0.07899 -0.02603 -0.08777 -0.00342 43 1D 0 -0.00180 0.00709 -0.00204 -0.00192 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 45 1D-1 0.00821 0.00406 0.00035 0.01272 -0.00116 46 1D+2 -0.00411 0.01050 0.00029 -0.00767 -0.00643 47 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 48 16 O 1S 0.06568 -0.01849 -0.00112 0.40027 0.31372 49 1PX -0.00670 0.00848 0.00029 0.03155 0.03579 50 1PY 0.00565 -0.00713 0.00755 -0.14198 -0.15221 51 1PZ -0.01140 0.02219 -0.01053 -0.13643 -0.11182 52 17 O 1S 0.05728 -0.05201 -0.03135 0.41797 0.29738 53 1PX 0.03516 0.04904 -0.00425 0.07435 0.01840 54 1PY 0.03710 0.03392 -0.03232 0.25297 0.15724 55 1PZ 0.00893 0.05782 -0.01114 -0.02199 -0.04165 56 18 H 1S 0.15460 0.19285 -0.06934 0.12486 -0.16424 57 19 H 1S -0.14844 0.15588 -0.17934 -0.06036 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61062 -0.59128 -0.56408 -0.54221 1 1 C 1S 0.03855 -0.03064 -0.19099 0.01689 -0.01873 2 1PX 0.30362 -0.01593 -0.14055 -0.04028 0.10133 3 1PY -0.00774 0.30612 -0.03166 -0.03923 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0.03961 0.00133 0.22487 8 1PZ -0.04779 0.07684 0.06560 -0.13870 -0.10912 9 3 C 1S -0.11457 0.08741 -0.03353 0.15168 0.06257 10 1PX 0.02458 -0.02281 -0.04321 -0.11080 0.06896 11 1PY 0.02155 0.20977 -0.09852 0.03906 -0.01975 12 1PZ -0.03495 -0.06942 0.08325 0.05720 -0.04277 13 4 C 1S 0.01188 0.12228 -0.05330 0.05868 -0.03693 14 1PX -0.02033 -0.01579 0.01020 0.04509 -0.03664 15 1PY 0.11427 -0.04301 -0.08751 -0.21347 0.01959 16 1PZ -0.00016 0.01893 -0.00876 0.01094 0.01366 17 5 C 1S 0.07188 -0.21034 0.09619 -0.12072 0.05015 18 1PX -0.03641 0.06335 -0.02099 0.13904 0.09488 19 1PY -0.00764 0.15777 -0.09708 -0.04132 0.19594 20 1PZ 0.02239 -0.08065 0.04299 -0.07729 -0.11292 21 6 C 1S -0.04422 0.08800 0.15103 -0.23704 -0.05279 22 1PX -0.00964 0.02619 0.15499 -0.18149 0.23478 23 1PY -0.06422 -0.00190 -0.10136 0.21905 -0.20383 24 1PZ 0.02537 -0.01802 -0.07554 0.05982 -0.09851 25 7 H 1S 0.58343 0.35113 -0.01215 0.03710 0.06220 26 8 H 1S -0.13406 0.11448 0.05502 0.20207 0.44804 27 9 H 1S -0.30795 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0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826401 Mulliken charges: 1 1 C -0.209009 2 C -0.079332 3 C -0.141739 4 C 0.191489 5 C -0.242984 6 C -0.058324 7 H 0.147412 8 H 0.153602 9 H 0.143529 10 C -0.101671 11 C -0.529546 12 H 0.161791 13 H 0.142554 14 H 0.173326 15 S 1.191528 16 O -0.621921 17 O -0.645457 18 H 0.151151 19 H 0.173599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055407 2 C 0.064197 3 C -0.141739 4 C 0.191489 5 C -0.081193 6 C 0.084230 10 C 0.196892 11 C -0.182620 15 S 1.191528 16 O -0.621921 17 O -0.645457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4353 Y= 1.3971 Z= 2.4966 Tot= 2.8939 N-N= 3.410607236117D+02 E-N=-6.107014852545D+02 KE=-3.438848440504D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910256 2 O -1.097436 -1.073394 3 O -1.081536 -0.901405 4 O -1.015914 -1.014817 5 O -0.989773 -1.004417 6 O -0.902943 -0.910540 7 O -0.846332 -0.860952 8 O -0.773036 -0.778207 9 O -0.746373 -0.663261 10 O -0.713363 -0.678498 11 O -0.633012 -0.623536 12 O -0.610617 -0.581190 13 O -0.591279 -0.608817 14 O -0.564084 -0.457019 15 O -0.542214 -0.411865 16 O -0.534581 -0.438570 17 O -0.527154 -0.524044 18 O -0.517155 -0.439289 19 O -0.510282 -0.510955 20 O -0.496221 -0.483941 21 O -0.478676 -0.444153 22 O -0.454122 -0.442697 23 O -0.439591 -0.332751 24 O -0.433486 -0.429602 25 O -0.424420 -0.287685 26 O -0.399873 -0.381548 27 O -0.378296 -0.372094 28 O -0.341879 -0.293125 29 O -0.310627 -0.335613 30 V -0.035485 -0.293181 31 V -0.008119 -0.172476 32 V 0.022677 -0.138813 33 V 0.031841 -0.272264 34 V 0.045119 -0.197289 35 V 0.093206 -0.224309 36 V 0.104199 -0.046621 37 V 0.140909 -0.216708 38 V 0.143102 -0.210930 39 V 0.158641 -0.229725 40 V 0.169273 -0.198196 41 V 0.181680 -0.213848 42 V 0.187311 -0.207659 43 V 0.193700 -0.211954 44 V 0.206808 -0.223427 45 V 0.208159 -0.236785 46 V 0.212829 -0.253258 47 V 0.214348 -0.248339 48 V 0.214700 -0.242310 49 V 0.223187 -0.221078 50 V 0.224966 -0.220854 51 V 0.226750 -0.233528 52 V 0.233119 -0.242218 53 V 0.284589 -0.064572 54 V 0.294028 -0.120918 55 V 0.300069 -0.096015 56 V 0.305217 -0.103167 57 V 0.335997 -0.038830 Total kinetic energy from orbitals=-3.438848440504D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RPM6|ZDO|C8H8O2S1|DT2315|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.9149247788 ,-0.5406256362,-0.0067703554|C,-0.0454547869,0.4513617749,-0.310324151 4|C,1.1113147563,0.2204459907,-1.1700749524|C,1.3378540462,-1.13333283 02,-1.6686867659|C,0.3727419145,-2.1628880269,-1.2919867812|C,-0.69795 60924,-1.8806025087,-0.5126997028|H,1.9942270767,2.1548068865,-0.84597 10713|H,-1.7859332523,-0.3689038001,0.6218832517|H,-0.1847331792,1.463 814038,0.0697441585|C,2.0312322661,1.2119351956,-1.3780463094|C,2.4882 682849,-1.4696709523,-2.3410053755|H,0.5512257528,-3.1701731894,-1.667 1559783|H,-1.4221719288,-2.6481786829,-0.239413285|H,3.0701682521,-0.7 502098093,-2.9051198143|S,3.9080387745,-1.1268138184,-0.5310461178|O,3 .6379801904,-2.2003874462,0.3676285036|O,3.6541419394,0.2967726616,-0. 4018460809|H,2.7793161127,1.1901414732,-2.162983433|H,2.685635642,-2.4 901978397,-2.6440187393||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054 082|RMSD=4.291e-009|RMSF=9.124e-006|Dipole=-0.1670662,0.5306459,-0.993 3722|PG=C01 [X(C8H8O2S1)]||@ GOORD'S AXIOM: A MEETING IS AN EVENT AT WHICH THE MINUTES ARE KEPT AND THE HOURS ARE LOST. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:34:40 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 3\DA\exo\exo_TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9149247788,-0.5406256362,-0.0067703554 C,0,-0.0454547869,0.4513617749,-0.3103241514 C,0,1.1113147563,0.2204459907,-1.1700749524 C,0,1.3378540462,-1.1333328302,-1.6686867659 C,0,0.3727419145,-2.1628880269,-1.2919867812 C,0,-0.6979560924,-1.8806025087,-0.5126997028 H,0,1.9942270767,2.1548068865,-0.8459710713 H,0,-1.7859332523,-0.3689038001,0.6218832517 H,0,-0.1847331792,1.463814038,0.0697441585 C,0,2.0312322661,1.2119351956,-1.3780463094 C,0,2.4882682849,-1.4696709523,-2.3410053755 H,0,0.5512257528,-3.1701731894,-1.6671559783 H,0,-1.4221719288,-2.6481786829,-0.239413285 H,0,3.0701682521,-0.7502098093,-2.9051198143 S,0,3.9080387745,-1.1268138184,-0.5310461178 O,0,3.6379801904,-2.2003874462,0.3676285036 O,0,3.6541419394,0.2967726616,-0.4018460809 H,0,2.7793161127,1.1901414732,-2.162983433 H,0,2.685635642,-2.4901978397,-2.6440187393 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4597 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4604 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3684 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,17) 2.1034 calculate D2E/DX2 analytically ! ! R15 R(10,18) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4259 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,18) 2.1599 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2226 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8865 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8895 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6825 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3506 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.964 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0793 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5073 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0309 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5734 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5857 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4508 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6001 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0389 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.361 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8156 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6617 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2106 calculate D2E/DX2 analytically ! ! A20 A(3,10,17) 97.6376 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 123.996 calculate D2E/DX2 analytically ! ! A22 A(7,10,17) 100.2007 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 113.3621 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7969 calculate D2E/DX2 analytically ! ! A25 A(4,11,19) 121.3459 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 112.4696 calculate D2E/DX2 analytically ! ! A27 A(16,15,17) 130.472 calculate D2E/DX2 analytically ! ! A28 A(10,17,15) 121.3496 calculate D2E/DX2 analytically ! ! A29 A(15,17,18) 113.8192 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.3414 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.2966 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.1007 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.2613 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0815 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7805 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4938 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.2052 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -1.9427 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -174.9168 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 178.6686 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 5.6945 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.1454 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -171.7134 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.0809 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 1.2222 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 6.2263 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,17) 113.4236 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -165.731 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -166.5383 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,17) -59.341 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 21.5044 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1966 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8836 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 173.1403 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -6.9398 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -26.9833 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,19) 175.3679 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) 160.3608 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) 2.712 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -0.849 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 179.4638 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.2346 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4526 calculate D2E/DX2 analytically ! ! D35 D(3,10,17,15) 39.9875 calculate D2E/DX2 analytically ! ! D36 D(7,10,17,15) 164.7775 calculate D2E/DX2 analytically ! ! D37 D(16,15,17,10) -102.1083 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,18) -134.3514 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 -0.914925 -0.540626 -0.006770 2 6 0 -0.045455 0.451362 -0.310324 3 6 0 1.111315 0.220446 -1.170075 4 6 0 1.337854 -1.133333 -1.668687 5 6 0 0.372742 -2.162888 -1.291987 6 6 0 -0.697956 -1.880603 -0.512700 7 1 0 1.994227 2.154807 -0.845971 8 1 0 -1.785933 -0.368904 0.621883 9 1 0 -0.184733 1.463814 0.069744 10 6 0 2.031232 1.211935 -1.378046 11 6 0 2.488268 -1.469671 -2.341005 12 1 0 0.551226 -3.170173 -1.667156 13 1 0 -1.422172 -2.648179 -0.239413 14 1 0 3.070168 -0.750210 -2.905120 15 16 0 3.908039 -1.126814 -0.531046 16 8 0 3.637980 -2.200387 0.367629 17 8 0 3.654142 0.296773 -0.401846 18 1 0 2.779316 1.190141 -2.162983 19 1 0 2.685636 -2.490198 -2.644019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353574 0.000000 3 C 2.457266 1.459661 0.000000 4 C 2.861517 2.503987 1.460360 0.000000 5 C 2.437540 2.823624 2.498126 1.460592 0.000000 6 C 1.448647 2.429974 2.849563 2.457487 1.354019 7 H 4.053736 2.710894 2.150890 3.452470 4.633641 8 H 1.087819 2.138016 3.457238 3.948305 3.397228 9 H 2.134669 1.090371 2.182397 3.476433 3.913829 10 C 3.692114 2.455836 1.368412 2.462829 3.761307 11 C 4.230071 3.772769 2.474586 1.374259 2.460984 12 H 3.438168 3.913124 3.472332 2.183462 1.089602 13 H 2.180184 3.392275 3.938743 3.457647 2.136617 14 H 4.932071 4.228930 2.790996 2.162513 3.445862 15 S 4.886661 4.262566 3.169406 2.810715 3.761755 16 O 4.860445 4.589018 3.822173 3.252040 3.662992 17 O 4.661941 3.703956 2.657437 3.002545 4.196411 18 H 4.614350 3.457958 2.169886 2.778610 4.218180 19 H 4.870313 4.643033 3.463898 2.146828 2.699000 6 7 8 9 10 6 C 0.000000 7 H 4.862453 0.000000 8 H 2.180873 4.776330 0.000000 9 H 3.433331 2.462493 2.495507 0.000000 10 C 4.214390 1.083273 4.590155 2.658955 0.000000 11 C 3.696430 3.951714 5.315938 4.643488 2.885686 12 H 2.134530 5.577814 4.306869 5.003228 4.634315 13 H 1.090113 5.925231 2.463584 4.305266 5.303109 14 H 4.604370 3.719794 6.013889 4.934177 2.694690 15 S 4.667304 3.811940 5.858753 4.880890 3.116017 16 O 4.435942 4.810662 5.730429 5.303607 4.156076 17 O 4.867649 2.530782 5.575443 4.039968 2.103408 18 H 4.923853 1.811482 5.570243 3.720962 1.084542 19 H 4.045098 5.028627 5.929665 5.589073 3.966953 11 12 13 14 15 11 C 0.000000 12 H 2.664191 0.000000 13 H 4.593159 2.491029 0.000000 14 H 1.083724 3.705921 5.557823 0.000000 15 S 2.325780 4.090753 5.550743 2.545601 0.000000 16 O 3.031911 3.822157 5.116068 3.624404 1.425871 17 O 2.870527 4.821702 5.870953 2.775532 1.451811 18 H 2.681605 4.921644 6.007106 2.097695 3.050494 19 H 1.082703 2.443836 4.762475 1.800999 2.796022 16 17 18 19 16 O 0.000000 17 O 2.613075 0.000000 18 H 4.317058 2.159869 0.000000 19 H 3.171903 3.705745 3.712825 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 2.778865 0.148565 -0.766639 2 6 0 1.936358 1.173406 -0.498229 3 6 0 0.762970 0.998591 0.352189 4 6 0 0.489530 -0.335085 0.880573 5 6 0 1.427358 -1.402140 0.541162 6 6 0 2.515322 -1.171427 -0.231154 7 1 0 -0.056904 2.950050 -0.029840 8 1 0 3.662099 0.278506 -1.388220 9 1 0 2.110814 2.171553 -0.900941 10 6 0 -0.128836 2.022098 0.524427 11 6 0 -0.678477 -0.620046 1.546264 12 1 0 1.213933 -2.394066 0.938357 13 1 0 3.219104 -1.966916 -0.476583 14 1 0 -1.244938 0.130245 2.085376 15 16 0 -2.065562 -0.279327 -0.289262 16 8 0 -1.817547 -1.382327 -1.158164 17 8 0 -1.767053 1.132374 -0.449719 18 1 0 -0.886519 2.042124 1.300151 19 1 0 -0.910320 -1.626413 1.871412 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575599 0.8107550 0.6888172 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.251294152106 0.280746897180 -1.448737985373 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 3.659186097814 2.217416033745 -0.941516217117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.441804343094 1.887064434584 0.665540106059 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 0.925076922418 -0.633217956676 1.664041019650 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 2.697315246648 -2.649660435663 1.022648437242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 4.753270174625 -2.213676470652 -0.436817982795 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.107533011550 5.574786557980 -0.056389415539 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 6.920364093774 0.526300978181 -2.623355609665 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.988859521746 4.103641228326 -1.702531711054 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -0.243465641017 3.821212114365 0.991023517535 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -1.282136398478 -1.171717448606 2.922015546497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 2.294000125673 -4.524129842283 1.773236963272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 6.083225595924 -3.716932581802 -0.900611754076 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 -2.352592236781 0.246127607806 3.940790223539 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.903347286309 -0.527852423536 -0.546626870608 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 O16 Shell 16 SP 6 bf 48 - 51 -3.434666544593 -2.612218649346 -2.188612407001 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 O17 Shell 17 SP 6 bf 52 - 55 -3.339246488391 2.139876355209 -0.849846683674 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 H18 Shell 18 S 6 bf 56 - 56 -1.675277367329 3.859055069590 2.456929105770 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 H19 Shell 19 S 6 bf 57 - 57 -1.720255259903 -3.073474897791 3.536456202698 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 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0607236117 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: "H:\Y3\TS\Exercise 3\DA\exo\exo_TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822832437E-02 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.75D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.80D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.90D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.27D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 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 -- -1.16687 -1.09744 -1.08154 -1.01591 -0.98977 Alpha occ. eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74637 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61062 -0.59128 -0.56408 -0.54221 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51715 -0.51028 -0.49622 Alpha occ. eigenvalues -- -0.47868 -0.45412 -0.43959 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37830 -0.34188 -0.31063 Alpha virt. eigenvalues -- -0.03548 -0.00812 0.02268 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10420 0.14091 0.14310 0.15864 Alpha virt. eigenvalues -- 0.16927 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20816 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22497 0.22675 0.23312 0.28459 0.29403 Alpha virt. eigenvalues -- 0.30007 0.30522 0.33600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09744 -1.08154 -1.01591 -0.98977 1 1 C 1S 0.01505 0.27698 -0.16390 0.36630 0.17665 2 1PX -0.00851 -0.09263 0.04627 -0.03906 -0.04925 3 1PY -0.00031 -0.00292 0.00634 -0.04766 0.13501 4 1PZ 0.00494 0.06166 -0.03266 0.03945 -0.00472 5 2 C 1S 0.02354 0.30728 -0.15133 0.14499 0.38237 6 1PX -0.01037 -0.03232 -0.00478 0.13177 -0.03109 7 1PY -0.00767 -0.09035 0.05325 -0.10978 0.01351 8 1PZ 0.00674 0.04646 -0.01381 -0.05435 0.01747 9 3 C 1S 0.06818 0.38387 -0.10954 -0.27879 0.29220 10 1PX -0.02353 0.01062 -0.04868 0.16612 0.03752 11 1PY -0.01771 -0.05941 0.03621 -0.04586 0.19154 12 1PZ 0.00483 -0.00583 0.01386 -0.08310 -0.08849 13 4 C 1S 0.09728 0.38053 -0.12663 -0.27204 -0.30987 14 1PX -0.03426 0.03687 -0.04711 0.15043 0.04025 15 1PY 0.00677 0.03569 0.01154 -0.08261 0.18565 16 1PZ -0.00917 -0.04392 0.02567 -0.06016 -0.06058 17 5 C 1S 0.03681 0.30304 -0.16219 0.14996 -0.36711 18 1PX -0.01454 0.00729 -0.01905 0.15424 0.03996 19 1PY 0.01571 0.10462 -0.04551 -0.00655 -0.01963 20 1PZ 0.00065 -0.03298 0.02461 -0.09602 -0.01959 21 6 C 1S 0.01745 0.28024 -0.16923 0.37490 -0.15809 22 1PX -0.00949 -0.07614 0.03868 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0.09969 0.09816 -0.05431 -0.04740 43 1D 0 -0.02563 -0.00849 -0.03368 -0.01124 -0.00119 44 1D+1 -0.01119 0.00764 0.00698 -0.00485 -0.00459 45 1D-1 0.04955 -0.02976 -0.05376 -0.00612 0.00755 46 1D+2 -0.08192 0.00799 -0.02457 -0.01970 -0.00526 47 1D-2 0.00392 0.01388 0.03386 0.00482 0.00161 48 16 O 1S 0.47505 -0.28175 -0.47905 -0.02373 0.05899 49 1PX -0.02948 0.02661 0.03265 -0.00838 -0.00905 50 1PY 0.22489 -0.07530 -0.09063 0.00982 0.01410 51 1PZ 0.14895 -0.05975 -0.10115 -0.01354 -0.00149 52 17 O 1S 0.39512 0.16891 0.59372 0.15451 0.03061 53 1PX -0.02492 0.01491 -0.04292 -0.05871 0.02196 54 1PY -0.23577 -0.03163 -0.17856 -0.06508 0.01465 55 1PZ 0.00760 0.03343 0.04039 -0.03082 0.00264 56 18 H 1S 0.02622 0.08192 0.01768 -0.15042 0.09584 57 19 H 1S 0.03503 0.05695 -0.01690 -0.10557 -0.14015 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84633 -0.77304 -0.74637 -0.71336 1 1 C 1S -0.26371 0.30217 0.10919 0.16773 -0.18829 2 1PX 0.03369 0.11952 0.06538 0.05369 -0.07112 3 1PY -0.20567 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0.05055 0.14545 0.10887 -0.12682 24 1PZ 0.09578 -0.12544 -0.13060 -0.02695 0.00518 25 7 H 1S 0.16774 0.13583 -0.17390 0.08575 -0.13452 26 8 H 1S -0.12729 0.19351 0.05825 0.12454 -0.15389 27 9 H 1S -0.12568 -0.06557 -0.24987 -0.04244 0.05751 28 10 C 1S 0.36726 0.27450 -0.15001 0.12097 -0.20907 29 1PX 0.01732 -0.09130 0.02556 -0.14429 0.10419 30 1PY -0.00275 0.05761 -0.17512 0.07443 -0.11821 31 1PZ -0.00293 0.05002 0.04923 0.02349 -0.07155 32 11 C 1S -0.33204 0.31781 -0.16512 -0.09022 0.23975 33 1PX -0.02959 -0.09553 0.07825 0.16669 -0.10612 34 1PY 0.00329 0.02343 0.14299 -0.01686 0.00505 35 1PZ 0.01044 0.05889 -0.08030 -0.02334 0.13815 36 12 H 1S 0.11608 -0.07446 -0.25267 0.02473 -0.06667 37 13 H 1S 0.15049 0.18174 0.05566 -0.11082 0.16351 38 14 H 1S -0.13518 0.20956 -0.07443 -0.10494 0.18001 39 15 S 1S -0.04021 0.03301 -0.00711 -0.41629 -0.31020 40 1PX -0.01676 0.03051 0.00520 0.01561 0.02092 41 1PY 0.00275 -0.03429 0.01490 -0.00277 -0.00063 42 1PZ -0.05382 0.07899 -0.02603 -0.08777 -0.00342 43 1D 0 -0.00180 0.00709 -0.00204 -0.00192 0.00133 44 1D+1 -0.00519 0.00551 -0.00104 -0.00488 0.00107 45 1D-1 0.00821 0.00406 0.00035 0.01272 -0.00116 46 1D+2 -0.00411 0.01050 0.00029 -0.00767 -0.00643 47 1D-2 0.00227 -0.00062 0.00224 0.00006 -0.00124 48 16 O 1S 0.06568 -0.01849 -0.00112 0.40027 0.31372 49 1PX -0.00670 0.00848 0.00029 0.03155 0.03579 50 1PY 0.00565 -0.00713 0.00755 -0.14198 -0.15221 51 1PZ -0.01140 0.02219 -0.01053 -0.13643 -0.11182 52 17 O 1S 0.05728 -0.05201 -0.03135 0.41797 0.29738 53 1PX 0.03516 0.04904 -0.00425 0.07435 0.01840 54 1PY 0.03710 0.03392 -0.03232 0.25297 0.15724 55 1PZ 0.00893 0.05782 -0.01114 -0.02199 -0.04165 56 18 H 1S 0.15460 0.19285 -0.06934 0.12486 -0.16424 57 19 H 1S -0.14844 0.15588 -0.17934 -0.06036 0.15028 11 12 13 14 15 O O O O O Eigenvalues -- -0.63301 -0.61062 -0.59128 -0.56408 -0.54221 1 1 C 1S 0.03855 -0.03064 -0.19099 0.01689 -0.01873 2 1PX 0.30362 -0.01593 -0.14055 -0.04028 0.10133 3 1PY -0.00774 0.30612 -0.03166 -0.03923 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0.03961 0.00133 0.22487 8 1PZ -0.04779 0.07684 0.06560 -0.13870 -0.10912 9 3 C 1S -0.11457 0.08741 -0.03353 0.15168 0.06257 10 1PX 0.02458 -0.02281 -0.04321 -0.11080 0.06896 11 1PY 0.02155 0.20977 -0.09852 0.03906 -0.01975 12 1PZ -0.03495 -0.06942 0.08325 0.05720 -0.04277 13 4 C 1S 0.01188 0.12228 -0.05330 0.05868 -0.03693 14 1PX -0.02033 -0.01579 0.01020 0.04509 -0.03664 15 1PY 0.11427 -0.04301 -0.08751 -0.21347 0.01959 16 1PZ -0.00016 0.01893 -0.00876 0.01094 0.01366 17 5 C 1S 0.07188 -0.21034 0.09619 -0.12072 0.05015 18 1PX -0.03641 0.06335 -0.02099 0.13904 0.09488 19 1PY -0.00764 0.15777 -0.09708 -0.04132 0.19594 20 1PZ 0.02239 -0.08065 0.04299 -0.07729 -0.11292 21 6 C 1S -0.04422 0.08800 0.15103 -0.23704 -0.05279 22 1PX -0.00964 0.02619 0.15499 -0.18149 0.23478 23 1PY -0.06422 -0.00190 -0.10136 0.21905 -0.20383 24 1PZ 0.02537 -0.01802 -0.07554 0.05982 -0.09851 25 7 H 1S 0.58343 0.35113 -0.01215 0.03710 0.06220 26 8 H 1S -0.13406 0.11448 0.05502 0.20207 0.44804 27 9 H 1S -0.30795 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0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.826401 Mulliken charges: 1 1 C -0.209009 2 C -0.079332 3 C -0.141739 4 C 0.191489 5 C -0.242984 6 C -0.058324 7 H 0.147412 8 H 0.153602 9 H 0.143529 10 C -0.101671 11 C -0.529546 12 H 0.161791 13 H 0.142554 14 H 0.173326 15 S 1.191528 16 O -0.621921 17 O -0.645457 18 H 0.151151 19 H 0.173599 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055407 2 C 0.064197 3 C -0.141739 4 C 0.191489 5 C -0.081193 6 C 0.084230 10 C 0.196892 11 C -0.182620 15 S 1.191528 16 O -0.621921 17 O -0.645457 APT charges: 1 1 C -0.388707 2 C 0.002141 3 C -0.388979 4 C 0.421602 5 C -0.377230 6 C 0.092107 7 H 0.187699 8 H 0.194631 9 H 0.161287 10 C 0.034988 11 C -0.820182 12 H 0.181019 13 H 0.172879 14 H 0.186402 15 S 1.083980 16 O -0.584824 17 O -0.518664 18 H 0.133649 19 H 0.226194 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194076 2 C 0.163428 3 C -0.388979 4 C 0.421602 5 C -0.196211 6 C 0.264986 10 C 0.356336 11 C -0.407587 15 S 1.083980 16 O -0.584824 17 O -0.518664 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4353 Y= 1.3971 Z= 2.4966 Tot= 2.8939 N-N= 3.410607236117D+02 E-N=-6.107014852482D+02 KE=-3.438848440541D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166871 -0.910256 2 O -1.097436 -1.073394 3 O -1.081536 -0.901405 4 O -1.015914 -1.014817 5 O -0.989773 -1.004417 6 O -0.902943 -0.910540 7 O -0.846332 -0.860952 8 O -0.773036 -0.778207 9 O -0.746373 -0.663261 10 O -0.713363 -0.678498 11 O -0.633012 -0.623536 12 O -0.610617 -0.581190 13 O -0.591279 -0.608817 14 O -0.564084 -0.457019 15 O -0.542214 -0.411865 16 O -0.534581 -0.438570 17 O -0.527154 -0.524044 18 O -0.517155 -0.439289 19 O -0.510282 -0.510955 20 O -0.496221 -0.483941 21 O -0.478676 -0.444153 22 O -0.454122 -0.442697 23 O -0.439591 -0.332751 24 O -0.433486 -0.429602 25 O -0.424420 -0.287685 26 O -0.399873 -0.381548 27 O -0.378296 -0.372094 28 O -0.341879 -0.293125 29 O -0.310627 -0.335613 30 V -0.035485 -0.293181 31 V -0.008119 -0.172476 32 V 0.022677 -0.138813 33 V 0.031841 -0.272264 34 V 0.045119 -0.197289 35 V 0.093206 -0.224309 36 V 0.104199 -0.046621 37 V 0.140909 -0.216708 38 V 0.143102 -0.210930 39 V 0.158641 -0.229725 40 V 0.169273 -0.198196 41 V 0.181680 -0.213848 42 V 0.187311 -0.207659 43 V 0.193700 -0.211954 44 V 0.206808 -0.223427 45 V 0.208159 -0.236785 46 V 0.212829 -0.253258 47 V 0.214348 -0.248339 48 V 0.214700 -0.242310 49 V 0.223187 -0.221078 50 V 0.224966 -0.220854 51 V 0.226750 -0.233528 52 V 0.233119 -0.242218 53 V 0.284589 -0.064572 54 V 0.294028 -0.120918 55 V 0.300069 -0.096015 56 V 0.305217 -0.103167 57 V 0.335997 -0.038830 Total kinetic energy from orbitals=-3.438848440541D+01 Exact polarizability: 132.270 -0.507 127.180 -18.916 -2.749 59.968 Approx polarizability: 99.469 -5.271 124.282 -19.033 1.574 50.884 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 --- -333.1527 -1.9192 -1.6395 -0.3480 0.0060 0.6092 Low frequencies --- 1.7126 63.4656 84.1224 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2253613 16.0783163 44.7282967 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 -- -333.1527 63.4656 84.1224 Red. masses -- 7.0587 7.4394 5.2913 Frc consts -- 0.4616 0.0177 0.0221 IR Inten -- 32.6873 1.6157 0.0353 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.21 0.11 0.18 0.06 -0.01 -0.01 2 6 0.05 0.01 -0.01 0.16 0.09 0.15 -0.06 -0.07 -0.16 3 6 0.03 0.07 0.04 0.06 0.01 -0.02 -0.01 -0.06 -0.08 4 6 0.00 0.00 0.06 0.03 -0.02 -0.10 0.06 -0.05 -0.01 5 6 0.01 -0.02 -0.02 0.03 -0.01 -0.15 0.20 0.02 0.17 6 6 -0.01 -0.02 -0.01 0.12 0.06 0.00 0.22 0.04 0.20 7 1 0.44 0.26 0.40 0.04 0.00 -0.04 -0.04 -0.06 -0.05 8 1 0.00 -0.04 -0.04 0.30 0.18 0.32 0.03 -0.01 -0.04 9 1 0.05 0.00 -0.02 0.21 0.12 0.26 -0.18 -0.11 -0.32 10 6 0.32 0.17 0.22 0.01 -0.02 -0.07 0.01 -0.06 -0.03 11 6 0.22 0.01 0.26 0.03 -0.04 -0.10 0.05 -0.08 -0.05 12 1 0.00 -0.02 -0.02 -0.04 -0.05 -0.29 0.30 0.05 0.31 13 1 0.00 -0.01 -0.02 0.13 0.07 -0.01 0.34 0.10 0.38 14 1 -0.03 0.04 -0.06 0.07 -0.06 -0.03 -0.01 -0.10 -0.09 15 16 -0.09 -0.01 -0.13 -0.10 0.02 0.04 -0.08 0.02 0.00 16 8 -0.03 -0.05 -0.02 -0.42 -0.14 0.16 -0.17 0.14 -0.16 17 8 -0.30 -0.10 -0.15 0.08 -0.04 -0.14 -0.11 0.04 0.13 18 1 -0.05 0.00 -0.14 -0.04 -0.05 -0.12 0.09 -0.04 0.05 19 1 0.15 0.02 0.25 0.03 -0.06 -0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.0883 176.7630 223.9807 Red. masses -- 6.5567 8.9309 4.8673 Frc consts -- 0.0512 0.1644 0.1439 IR Inten -- 2.6429 1.3650 19.1980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.02 -0.17 -0.03 -0.04 -0.02 0.02 0.03 0.06 2 6 -0.16 0.01 -0.05 0.11 0.05 0.09 -0.02 -0.01 0.08 3 6 -0.03 -0.01 0.13 0.08 0.11 0.06 -0.07 -0.07 -0.01 4 6 0.03 -0.02 0.13 0.03 0.15 0.10 0.07 -0.05 0.12 5 6 0.10 0.03 0.15 -0.06 0.08 0.07 0.04 -0.06 -0.03 6 6 -0.02 0.04 -0.02 -0.14 -0.03 -0.08 -0.02 -0.03 -0.09 7 1 -0.06 0.00 0.23 0.01 0.03 -0.21 -0.27 -0.22 -0.34 8 1 -0.32 0.01 -0.36 -0.04 -0.10 -0.05 0.08 0.10 0.16 9 1 -0.25 0.00 -0.11 0.24 0.07 0.18 0.00 0.03 0.17 10 6 -0.04 -0.03 0.19 0.03 0.11 -0.09 -0.20 -0.15 -0.20 11 6 0.02 -0.08 0.06 0.01 0.16 0.08 0.20 -0.03 0.31 12 1 0.25 0.06 0.29 -0.09 0.10 0.12 0.03 -0.08 -0.09 13 1 0.01 0.08 -0.03 -0.27 -0.11 -0.19 -0.08 -0.03 -0.24 14 1 -0.08 -0.12 0.01 -0.01 0.20 0.00 0.14 -0.01 0.19 15 16 0.08 0.07 -0.10 0.10 -0.18 0.03 0.02 0.06 -0.01 16 8 -0.21 -0.10 0.04 -0.31 0.05 -0.38 -0.01 0.11 -0.06 17 8 0.28 0.01 -0.18 0.10 -0.16 0.18 -0.05 0.06 -0.11 18 1 -0.02 -0.08 0.20 0.03 0.19 -0.09 -0.15 -0.06 -0.15 19 1 0.02 -0.10 0.00 0.04 0.19 0.19 0.21 -0.01 0.37 7 8 9 A A A Frequencies -- 242.6733 295.1768 304.7100 Red. masses -- 3.9087 14.1956 9.0921 Frc consts -- 0.1356 0.7287 0.4974 IR Inten -- 0.1963 59.9667 71.2905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 2 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 3 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 4 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 5 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 6 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 7 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 8 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 9 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 10 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 11 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 12 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 13 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 14 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 15 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.00 0.18 16 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 17 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 18 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7923 420.3116 434.6941 Red. masses -- 2.7513 2.6375 2.5779 Frc consts -- 0.1972 0.2745 0.2870 IR Inten -- 15.2665 2.7031 9.3334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.04 -0.07 0.10 0.08 0.08 0.10 2 6 -0.05 -0.01 0.01 0.03 -0.02 -0.09 -0.06 -0.01 -0.05 3 6 -0.05 0.01 0.03 0.00 0.13 -0.09 -0.09 -0.11 -0.12 4 6 -0.06 0.01 0.04 0.06 0.15 -0.01 -0.03 -0.07 0.03 5 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 0.10 0.02 0.13 6 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 -0.09 0.01 -0.15 7 1 0.29 0.05 -0.34 -0.32 0.10 0.21 0.21 0.04 0.08 8 1 -0.02 0.04 0.02 0.16 -0.09 0.26 0.29 0.19 0.41 9 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 -0.07 0.03 0.02 10 6 0.10 0.17 -0.16 -0.11 0.02 0.09 0.10 0.02 0.02 11 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 -0.08 0.02 -0.02 12 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 0.26 0.04 0.27 13 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 -0.26 -0.05 -0.46 14 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 -0.09 0.11 -0.14 15 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 0.01 0.00 0.01 16 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 17 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 0.01 -0.01 -0.01 18 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 0.11 0.07 0.03 19 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 -0.11 0.07 0.12 13 14 15 A A A Frequencies -- 448.0282 490.0861 558.0228 Red. masses -- 2.8210 4.8931 6.7870 Frc consts -- 0.3336 0.6924 1.2452 IR Inten -- 6.1076 0.6677 1.6886 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 2 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 3 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 4 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 5 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 7 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 8 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 9 1 -0.35 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 10 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 11 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 12 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 13 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 14 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 15 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 16 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 17 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 18 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 19 1 -0.17 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 16 17 18 A A A Frequencies -- 702.7902 711.0864 747.8070 Red. masses -- 1.1912 2.2656 1.1286 Frc consts -- 0.3467 0.6750 0.3718 IR Inten -- 23.5697 0.2297 5.8862 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 -0.01 0.00 -0.01 2 6 0.01 0.00 -0.01 0.02 0.01 0.03 -0.01 -0.01 -0.01 3 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 -0.03 -0.02 -0.04 4 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 0.03 0.01 0.05 5 6 0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 -0.01 6 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 -0.01 7 1 0.36 0.21 0.41 0.17 0.17 0.29 0.15 0.09 0.18 8 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 0.06 0.03 0.10 9 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 0.06 0.03 0.11 10 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 -0.01 11 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 0.01 0.05 0.03 12 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 0.05 0.02 0.07 13 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 0.06 0.03 0.09 14 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 0.35 -0.04 0.49 15 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 17 8 0.02 0.00 0.03 0.01 -0.01 0.01 0.01 -0.01 0.01 18 1 -0.46 -0.23 -0.45 -0.09 -0.10 -0.08 -0.12 -0.07 -0.12 19 1 0.06 0.02 0.10 0.10 0.02 0.10 -0.35 -0.08 -0.59 19 20 21 A A A Frequencies -- 812.6077 821.9223 853.9995 Red. masses -- 1.2637 5.8147 2.9235 Frc consts -- 0.4916 2.3144 1.2562 IR Inten -- 41.5705 3.1791 32.4874 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 0.28 0.04 -0.20 0.06 0.01 -0.03 2 6 0.04 0.02 0.05 0.02 -0.23 0.06 0.10 0.08 -0.08 3 6 -0.02 -0.01 -0.05 -0.10 0.03 0.05 -0.01 0.14 -0.01 4 6 -0.03 -0.01 -0.05 0.10 -0.05 -0.06 -0.06 -0.10 0.07 5 6 0.03 0.01 0.05 -0.10 -0.17 0.12 0.05 -0.16 0.00 6 6 0.03 0.01 0.04 -0.22 0.26 0.08 0.03 -0.03 -0.01 7 1 -0.09 -0.02 -0.06 -0.02 0.05 -0.05 -0.51 0.14 -0.02 8 1 -0.33 -0.13 -0.48 0.26 -0.07 -0.19 0.06 -0.13 -0.06 9 1 -0.17 -0.07 -0.26 -0.10 -0.16 0.13 0.15 0.03 -0.18 10 6 0.01 0.02 0.01 -0.11 0.11 0.05 -0.07 0.13 -0.01 11 6 0.00 0.00 0.03 0.14 0.00 -0.09 -0.10 -0.07 0.07 12 1 -0.13 -0.05 -0.20 0.01 -0.23 0.00 0.17 -0.18 0.00 13 1 -0.27 -0.12 -0.43 -0.28 0.16 0.11 0.10 0.05 -0.08 14 1 0.20 0.00 0.24 0.30 0.15 -0.12 -0.11 0.12 -0.17 15 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.03 -0.01 16 8 0.00 -0.02 -0.01 0.00 -0.01 0.00 -0.01 0.08 0.05 17 8 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.12 0.02 18 1 0.16 0.05 0.15 -0.13 0.29 0.03 -0.12 -0.15 -0.03 19 1 -0.11 -0.02 -0.13 0.04 0.05 -0.02 -0.55 0.02 -0.03 22 23 24 A A A Frequencies -- 894.1279 898.2959 948.7396 Red. masses -- 2.8401 1.9931 1.5133 Frc consts -- 1.3378 0.9476 0.8025 IR Inten -- 58.6352 45.0075 4.0396 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.07 -0.05 -0.02 -0.05 0.05 0.02 0.00 2 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 0.03 0.04 -0.08 3 6 -0.04 -0.06 -0.05 0.03 0.00 0.05 -0.02 -0.01 0.00 4 6 0.03 0.04 0.01 -0.04 0.00 -0.09 -0.02 0.02 0.00 5 6 -0.07 0.05 -0.08 0.04 0.08 0.08 0.01 -0.08 -0.02 6 6 -0.04 0.01 -0.02 0.03 0.02 0.07 0.04 -0.02 0.02 7 1 -0.08 -0.15 -0.15 -0.01 -0.14 -0.15 0.32 -0.21 -0.22 8 1 -0.26 -0.01 -0.33 0.15 0.08 0.25 -0.04 -0.12 -0.15 9 1 -0.31 -0.12 -0.20 0.23 0.10 0.41 0.16 0.09 0.12 10 6 0.05 -0.06 0.00 0.01 -0.05 0.01 -0.07 -0.04 0.09 11 6 0.07 0.05 -0.05 0.04 0.00 -0.01 -0.04 0.09 0.02 12 1 0.19 0.19 0.42 -0.35 -0.06 -0.46 0.10 -0.04 0.11 13 1 0.03 0.02 0.17 -0.26 -0.12 -0.30 -0.03 -0.02 -0.17 14 1 -0.20 -0.02 -0.25 0.10 0.07 -0.04 -0.35 -0.27 0.13 15 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 16 8 -0.02 0.13 0.09 -0.01 0.08 0.05 0.00 0.00 0.00 17 8 -0.01 -0.20 0.02 -0.01 -0.13 0.02 0.00 -0.01 0.00 18 1 0.01 -0.10 -0.04 -0.10 -0.01 -0.11 -0.22 0.48 -0.12 19 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 0.28 -0.08 -0.16 25 26 27 A A A Frequencies -- 958.9829 962.0473 985.2730 Red. masses -- 1.5528 1.5215 1.6856 Frc consts -- 0.8414 0.8297 0.9641 IR Inten -- 3.9006 2.9455 2.9926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.06 0.03 0.02 0.05 -0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 0.05 0.02 0.06 3 6 0.02 0.00 0.00 0.04 0.02 0.03 -0.01 -0.01 -0.02 4 6 -0.03 0.01 -0.04 0.00 0.00 0.00 0.01 0.00 0.02 5 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 -0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 0.04 0.04 0.05 0.08 0.03 0.13 7 1 -0.19 0.11 0.11 -0.22 0.16 0.17 0.03 -0.01 -0.01 8 1 0.14 0.19 0.22 -0.19 0.03 -0.25 0.27 0.09 0.41 9 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 -0.16 -0.07 -0.25 10 6 0.03 0.03 -0.05 0.04 0.03 -0.07 -0.01 0.00 0.01 11 6 -0.03 0.12 0.02 0.00 0.03 0.01 0.01 -0.01 0.00 12 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 0.21 0.10 0.34 13 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 -0.36 -0.16 -0.51 14 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 -0.01 0.04 -0.08 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 18 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 0.05 0.01 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 -0.07 0.01 -0.02 28 29 30 A A A Frequencies -- 1037.4886 1054.7859 1106.1870 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8597 0.8464 1.2946 IR Inten -- 112.2223 6.1874 5.1980 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 2 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 4 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 6 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 7 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 8 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 9 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 10 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 11 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 12 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 14 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 15 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 16 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 17 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 18 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2137 1185.7779 1194.5117 Red. masses -- 1.3587 13.5092 1.0618 Frc consts -- 1.0906 11.1914 0.8927 IR Inten -- 6.2871 185.2468 2.8735 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 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 3 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 4 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 5 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 6 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 8 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 9 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 11 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 13 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 14 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 15 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 16 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 17 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 18 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7731 1307.3354 1322.7802 Red. masses -- 1.3231 1.1620 1.1884 Frc consts -- 1.2628 1.1701 1.2252 IR Inten -- 1.4707 20.4161 25.6314 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 0.05 -0.02 2 6 0.00 -0.03 0.01 0.04 0.02 -0.03 -0.03 0.01 0.02 3 6 0.06 0.05 -0.06 -0.03 -0.04 0.03 -0.04 0.03 0.02 4 6 -0.04 0.10 0.00 -0.04 -0.02 0.03 -0.03 0.06 0.01 5 6 -0.01 -0.03 0.01 -0.03 0.03 0.01 0.01 -0.04 0.00 6 6 -0.01 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.00 7 1 0.10 -0.05 -0.03 -0.18 0.08 0.12 0.47 -0.22 -0.32 8 1 -0.03 0.08 0.00 -0.03 0.19 -0.03 0.07 -0.20 0.01 9 1 -0.54 0.19 0.31 0.08 0.00 -0.05 0.20 -0.07 -0.11 10 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 12 1 0.57 -0.27 -0.30 0.07 -0.03 -0.04 0.08 -0.06 -0.04 13 1 0.05 0.04 -0.04 0.14 0.15 -0.13 -0.05 -0.10 0.06 14 1 0.09 0.11 -0.05 0.30 0.44 -0.26 0.13 0.20 -0.10 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 -0.01 -0.03 0.14 -0.03 0.12 -0.58 0.16 19 1 -0.07 0.00 0.02 0.52 -0.24 -0.34 0.14 -0.08 -0.10 37 38 39 A A A Frequencies -- 1359.2639 1382.5864 1446.7264 Red. masses -- 1.8920 1.9372 6.5351 Frc consts -- 2.0596 2.1817 8.0589 IR Inten -- 5.7192 10.9563 22.8082 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.00 0.04 0.13 -0.06 -0.06 -0.16 0.08 2 6 -0.09 -0.04 0.07 -0.05 0.03 0.03 0.20 0.03 -0.15 3 6 0.08 0.04 -0.07 -0.06 -0.06 0.05 -0.23 -0.24 0.22 4 6 -0.04 0.09 0.01 -0.04 0.09 -0.01 -0.11 0.36 -0.02 5 6 0.08 -0.10 -0.02 -0.05 0.02 0.03 0.16 -0.18 -0.06 6 6 0.04 0.06 -0.04 -0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 -0.24 0.08 0.20 -0.26 0.08 0.18 -0.22 0.05 0.11 8 1 0.08 -0.42 0.06 0.09 -0.17 -0.01 -0.15 0.39 -0.01 9 1 0.13 -0.11 -0.05 0.46 -0.17 -0.25 -0.01 0.05 0.00 10 6 0.04 -0.07 0.00 0.06 -0.06 -0.02 0.05 0.00 -0.03 11 6 -0.06 -0.03 0.04 0.07 0.00 -0.05 0.05 -0.03 -0.03 12 1 -0.20 0.04 0.12 0.42 -0.20 -0.22 -0.05 -0.02 0.04 13 1 -0.25 -0.31 0.25 0.13 0.06 -0.10 -0.26 -0.20 0.23 14 1 0.15 0.24 -0.11 -0.04 -0.16 0.09 0.06 0.04 -0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 18 1 -0.06 0.42 -0.13 0.00 0.18 -0.07 0.02 -0.11 0.01 19 1 0.14 -0.11 -0.10 -0.23 0.15 0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.3449 1650.2121 1661.9083 Red. masses -- 8.4170 9.6653 9.8383 Frc consts -- 12.3071 15.5076 16.0098 IR Inten -- 116.1475 76.0246 9.7539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 2 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 3 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.18 -0.03 4 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 0.08 0.02 -0.04 5 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 6 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 7 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 8 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 9 1 -0.19 0.03 0.10 -0.07 0.03 0.03 0.03 -0.19 0.05 10 6 0.13 -0.25 -0.05 0.23 -0.27 -0.06 -0.14 0.16 0.04 11 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 12 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 13 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 14 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 15 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 18 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5644 2708.0504 2717.0966 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0527 4.7360 4.7625 IR Inten -- 37.1439 39.7791 50.7725 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.02 -0.08 -0.02 12 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 -0.01 -0.06 0.02 13 1 0.02 0.26 -0.08 0.00 0.00 0.00 -0.01 0.02 0.00 14 1 0.01 0.01 0.01 0.00 0.01 0.00 -0.44 0.52 0.42 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 -0.01 0.00 0.00 19 1 0.00 0.02 0.00 0.00 0.01 0.00 0.16 0.53 -0.20 46 47 48 A A A Frequencies -- 2744.2734 2747.3620 2756.1419 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8525 53.2369 80.6934 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 2 6 0.00 -0.04 0.01 -0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 6 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 8 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 9 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 12 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 13 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 14 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7871 2765.5203 2775.9169 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7552 4.8364 4.7822 IR Inten -- 212.3104 202.9912 125.4929 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 -0.05 0.00 0.03 -0.01 0.00 0.01 2 6 0.00 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 6 6 0.01 -0.01 0.00 -0.02 0.02 0.01 -0.01 0.01 0.00 7 1 0.04 0.61 -0.36 0.02 0.24 -0.14 0.01 0.15 -0.09 8 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 0.10 0.01 -0.07 9 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 0.01 0.08 -0.03 10 6 0.03 -0.05 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 11 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.04 0.02 -0.04 12 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 -0.03 -0.15 0.06 13 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 0.08 -0.09 -0.03 14 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 -0.29 0.39 0.27 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.38 0.01 0.40 -0.15 0.00 0.15 -0.09 0.00 0.10 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 -0.17 -0.70 0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.793992226.000682620.05825 X 0.99948 -0.01442 -0.02897 Y 0.01346 0.99936 -0.03322 Z 0.02943 0.03281 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65756 0.81076 0.68882 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.4 (Joules/Mol) 82.82968 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.31 121.03 165.59 254.32 322.26 (Kelvin) 349.15 424.69 438.41 501.83 604.73 625.43 644.61 705.12 802.87 1011.16 1023.09 1075.93 1169.16 1182.56 1228.71 1286.45 1292.45 1365.02 1379.76 1384.17 1417.59 1492.71 1517.60 1591.55 1679.36 1706.07 1718.63 1831.23 1880.96 1903.18 1955.68 1989.23 2081.51 2266.57 2374.28 2391.11 2497.09 3896.28 3909.29 3948.39 3952.84 3965.47 3973.59 3978.96 3993.92 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095967 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136784 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090559 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.276 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.781 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.181 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.805 1.927 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.721707D-44 -44.141639 -101.639881 Total V=0 0.373994D+17 16.572864 38.160430 Vib (Bot) 0.934564D-58 -58.029391 -133.617610 Vib (Bot) 1 0.325243D+01 0.512207 1.179401 Vib (Bot) 2 0.244654D+01 0.388552 0.894675 Vib (Bot) 3 0.177764D+01 0.249844 0.575286 Vib (Bot) 4 0.113753D+01 0.055963 0.128859 Vib (Bot) 5 0.881644D+00 -0.054707 -0.125967 Vib (Bot) 6 0.807015D+00 -0.093119 -0.214413 Vib (Bot) 7 0.646019D+00 -0.189755 -0.436926 Vib (Bot) 8 0.622460D+00 -0.205889 -0.474077 Vib (Bot) 9 0.529381D+00 -0.276232 -0.636047 Vib (Bot) 10 0.417661D+00 -0.379177 -0.873086 Vib (Bot) 11 0.399359D+00 -0.398637 -0.917895 Vib (Bot) 12 0.383372D+00 -0.416380 -0.958750 Vib (Bot) 13 0.338295D+00 -0.470705 -1.083838 Vib (Bot) 14 0.279060D+00 -0.554303 -1.276330 Vib (V=0) 0.484298D+03 2.685113 6.182700 Vib (V=0) 1 0.379063D+01 0.578712 1.332533 Vib (V=0) 2 0.299711D+01 0.476703 1.097649 Vib (V=0) 3 0.234662D+01 0.370443 0.852975 Vib (V=0) 4 0.174257D+01 0.241190 0.555360 Vib (V=0) 5 0.151356D+01 0.179999 0.414462 Vib (V=0) 6 0.144935D+01 0.161174 0.371118 Vib (V=0) 7 0.131691D+01 0.119556 0.275287 Vib (V=0) 8 0.129841D+01 0.113411 0.261139 Vib (V=0) 9 0.122818D+01 0.089262 0.205532 Vib (V=0) 10 0.115149D+01 0.061261 0.141058 Vib (V=0) 11 0.113991D+01 0.056871 0.130951 Vib (V=0) 12 0.113006D+01 0.053101 0.122270 Vib (V=0) 13 0.110369D+01 0.042848 0.098660 Vib (V=0) 14 0.107260D+01 0.030439 0.070088 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902064D+06 5.955237 13.712441 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000590 0.000002893 -0.000000422 2 6 -0.000001694 -0.000000744 0.000004823 3 6 0.000003660 0.000005039 -0.000016485 4 6 -0.000002517 -0.000002898 0.000010364 5 6 -0.000000712 0.000000016 0.000000908 6 6 0.000002055 -0.000002305 0.000001487 7 1 0.000011321 -0.000009654 0.000016215 8 1 0.000000115 -0.000000283 0.000000495 9 1 -0.000000164 0.000000329 -0.000000821 10 6 -0.000031645 0.000014903 -0.000022390 11 6 -0.000007273 -0.000005155 -0.000016732 12 1 -0.000002189 0.000000747 -0.000003864 13 1 -0.000000414 0.000000235 -0.000000408 14 1 -0.000000848 0.000003386 -0.000003790 15 16 0.000016149 0.000015076 0.000025588 16 8 0.000000218 -0.000002726 0.000003787 17 8 0.000011106 -0.000016852 -0.000004208 18 1 0.000002098 0.000002893 0.000004270 19 1 0.000000142 -0.000004900 0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031645 RMS 0.000009123 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 0.000062838 RMS 0.000014614 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 --- -0.03897 0.00557 0.00702 0.00854 0.01075 Eigenvalues --- 0.01450 0.01751 0.01964 0.02274 0.02312 Eigenvalues --- 0.02664 0.02763 0.02888 0.03059 0.03299 Eigenvalues --- 0.03445 0.06439 0.07424 0.08136 0.08682 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11147 Eigenvalues --- 0.11329 0.13955 0.14789 0.14969 0.16477 Eigenvalues --- 0.19681 0.24033 0.26153 0.26251 0.26431 Eigenvalues --- 0.26932 0.27281 0.27437 0.28033 0.28423 Eigenvalues --- 0.31192 0.40346 0.41844 0.44155 0.46897 Eigenvalues --- 0.49352 0.60802 0.64174 0.67709 0.70874 Eigenvalues --- 0.90005 Eigenvectors required to have negative eigenvalues: R14 D27 D22 D19 D29 1 -0.70922 -0.30530 0.29627 0.25698 -0.23896 R20 R19 A27 R9 D30 1 -0.17504 0.14812 -0.13230 0.12561 0.11681 Angle between quadratic step and forces= 81.85 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00041283 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55788 0.00000 0.00000 0.00001 0.00001 2.55789 R2 2.73755 0.00000 0.00000 -0.00002 -0.00002 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75836 0.00000 0.00000 -0.00001 -0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75968 0.00001 0.00000 -0.00005 -0.00005 2.75963 R7 2.58592 0.00001 0.00000 0.00006 0.00006 2.58598 R8 2.76012 0.00000 0.00000 -0.00001 -0.00001 2.76011 R9 2.59697 0.00000 0.00000 0.00004 0.00004 2.59701 R10 2.55873 0.00000 0.00000 0.00001 0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06002 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R14 3.97487 0.00003 0.00000 -0.00074 -0.00074 3.97413 R15 2.04949 0.00000 0.00000 -0.00001 -0.00001 2.04948 R16 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 R18 2.69451 0.00000 0.00000 0.00000 0.00000 2.69451 R19 2.74352 -0.00001 0.00000 0.00003 0.00003 2.74355 R20 4.08156 0.00000 0.00000 -0.00003 -0.00003 4.08153 A1 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A4 2.12376 0.00000 0.00000 0.00001 0.00001 2.12377 A5 2.11797 0.00000 0.00000 -0.00001 -0.00001 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 -0.00001 0.00000 -0.00001 -0.00001 2.06087 A8 2.10325 -0.00003 0.00000 -0.00007 -0.00007 2.10318 A9 2.11239 0.00003 0.00000 0.00005 0.00005 2.11244 A10 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A11 2.12207 0.00001 0.00000 0.00001 0.00001 2.12208 A12 2.10226 -0.00001 0.00000 -0.00002 -0.00002 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04271 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10863 0.00000 0.00000 -0.00001 -0.00001 2.10862 A17 2.05358 0.00000 0.00000 0.00001 0.00001 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13298 -0.00001 0.00000 -0.00005 -0.00005 2.13293 A20 1.70410 0.00006 0.00000 0.00018 0.00018 1.70428 A21 2.16414 0.00000 0.00000 0.00002 0.00002 2.16416 A22 1.74883 -0.00006 0.00000 -0.00064 -0.00064 1.74819 A23 1.97854 0.00001 0.00000 0.00005 0.00005 1.97860 A24 2.14321 0.00000 0.00000 -0.00002 -0.00002 2.14319 A25 2.11789 0.00000 0.00000 -0.00002 -0.00002 2.11786 A26 1.96297 0.00000 0.00000 0.00004 0.00004 1.96300 A27 2.27717 0.00000 0.00000 -0.00002 -0.00002 2.27715 A28 2.11795 0.00005 0.00000 0.00022 0.00022 2.11817 A29 1.98652 0.00004 0.00000 0.00046 0.00046 1.98698 D1 0.02341 0.00000 0.00000 -0.00006 -0.00006 0.02336 D2 -3.12932 0.00000 0.00000 -0.00010 -0.00010 -3.12942 D3 -3.12590 0.00000 0.00000 -0.00002 -0.00002 -3.12592 D4 0.00456 0.00000 0.00000 -0.00007 -0.00007 0.00449 D5 0.00142 0.00000 0.00000 0.00013 0.00013 0.00155 D6 3.13776 0.00000 0.00000 0.00019 0.00019 3.13795 D7 -3.13276 0.00000 0.00000 0.00009 0.00009 -3.13267 D8 0.00358 0.00000 0.00000 0.00015 0.00015 0.00373 D9 -0.03391 0.00001 0.00000 -0.00022 -0.00022 -0.03413 D10 -3.05287 0.00000 0.00000 0.00003 0.00003 -3.05284 D11 3.11836 0.00000 0.00000 -0.00018 -0.00018 3.11818 D12 0.09939 0.00000 0.00000 0.00008 0.00008 0.09946 D13 0.01999 0.00000 0.00000 0.00042 0.00042 0.02041 D14 -2.99696 -0.00001 0.00000 0.00047 0.00047 -2.99649 D15 3.03829 0.00000 0.00000 0.00016 0.00016 3.03844 D16 0.02133 -0.00001 0.00000 0.00021 0.00021 0.02154 D17 0.10867 0.00000 0.00000 0.00050 0.00050 0.10917 D18 1.97962 -0.00003 0.00000 -0.00019 -0.00019 1.97943 D19 -2.89255 0.00000 0.00000 0.00031 0.00031 -2.89224 D20 -2.90664 -0.00001 0.00000 0.00076 0.00076 -2.90588 D21 -1.03570 -0.00003 0.00000 0.00008 0.00008 -1.03562 D22 0.37532 -0.00001 0.00000 0.00058 0.00058 0.37590 D23 0.00343 0.00000 0.00000 -0.00037 -0.00037 0.00306 D24 -3.13956 0.00000 0.00000 -0.00044 -0.00044 -3.14000 D25 3.02187 0.00001 0.00000 -0.00042 -0.00042 3.02145 D26 -0.12112 0.00001 0.00000 -0.00048 -0.00048 -0.12161 D27 -0.47095 0.00000 0.00000 -0.00025 -0.00025 -0.47120 D28 3.06075 0.00000 0.00000 -0.00023 -0.00023 3.06052 D29 2.79882 -0.00001 0.00000 -0.00020 -0.00020 2.79862 D30 0.04733 -0.00001 0.00000 -0.00018 -0.00018 0.04716 D31 -0.01482 0.00000 0.00000 0.00010 0.00010 -0.01472 D32 3.13223 0.00000 0.00000 0.00004 0.00004 3.13227 D33 3.12823 0.00001 0.00000 0.00017 0.00017 3.12840 D34 -0.00790 0.00000 0.00000 0.00010 0.00010 -0.00780 D35 0.69791 0.00000 0.00000 -0.00063 -0.00063 0.69728 D36 2.87591 -0.00001 0.00000 -0.00082 -0.00082 2.87509 D37 -1.78213 0.00000 0.00000 0.00058 0.00058 -1.78155 D38 -2.34487 -0.00001 0.00000 0.00036 0.00036 -2.34451 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001378 0.001800 YES RMS Displacement 0.000413 0.001200 YES Predicted change in Energy=-2.318088D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4597 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4604 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3684 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,17) 2.1034 -DE/DX = 0.0 ! ! R15 R(10,18) 1.0845 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4259 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,18) 2.1599 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2226 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8865 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8895 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6825 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3506 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.964 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0793 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5073 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0309 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5734 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5857 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4508 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6001 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.0389 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.361 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8156 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6617 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2106 -DE/DX = 0.0 ! ! A20 A(3,10,17) 97.6376 -DE/DX = 0.0001 ! ! A21 A(3,10,18) 123.996 -DE/DX = 0.0 ! ! A22 A(7,10,17) 100.2007 -DE/DX = -0.0001 ! ! A23 A(7,10,18) 113.3621 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7969 -DE/DX = 0.0 ! ! A25 A(4,11,19) 121.3459 -DE/DX = 0.0 ! ! A26 A(14,11,19) 112.4696 -DE/DX = 0.0 ! ! A27 A(16,15,17) 130.472 -DE/DX = 0.0 ! ! A28 A(10,17,15) 121.3496 -DE/DX = 0.0001 ! ! A29 A(15,17,18) 113.8192 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.3414 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.2966 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.1007 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.2613 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0815 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7805 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4938 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.2052 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -1.9427 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -174.9168 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 178.6686 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 5.6945 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 1.1454 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -171.7134 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.0809 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 1.2222 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 6.2263 -DE/DX = 0.0 ! ! D18 D(2,3,10,17) 113.4236 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -165.731 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -166.5383 -DE/DX = 0.0 ! ! D21 D(4,3,10,17) -59.341 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 21.5044 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1966 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8836 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 173.1403 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -6.9398 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -26.9833 -DE/DX = 0.0 ! ! D28 D(3,4,11,19) 175.3679 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) 160.3608 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) 2.712 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -0.849 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 179.4638 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.2346 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.4526 -DE/DX = 0.0 ! ! D35 D(3,10,17,15) 39.9875 -DE/DX = 0.0 ! ! D36 D(7,10,17,15) 164.7775 -DE/DX = 0.0 ! ! D37 D(16,15,17,10) -102.1083 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 18:34:43 2017.