Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9128. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene S O2- Product 1\hnt14_ts2PM6.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 1.04457 0.79387 0. C 1.83064 1.82978 0.37086 C 3.15961 1.62109 0.95083 C 3.61819 0.24178 1.12485 C 2.7341 -0.82792 0.67969 C 1.51131 -0.56911 0.15688 H 4.91663 2.62495 1.72528 H 0.05417 0.94678 -0.42491 H 1.50185 2.8634 0.25305 H 3.09142 -1.85081 0.79938 H 0.84485 -1.37204 -0.16016 H 5.18922 -1.0893 1.74042 O 5.6708 1.8523 -0.25024 S 6.14899 0.50223 -0.00524 O 7.44086 0.14295 0.51454 C 3.96283 2.6851 1.21581 C 4.89551 -0.05114 1.57011 H 3.69425 3.69916 0.94553 H 5.3979 0.60938 2.28666 Add virtual bond connecting atoms C17 and S14 Dist= 3.95D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3522 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4492 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0885 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.465 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.091 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4639 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.3592 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4574 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.384 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3548 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.083 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.0923 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4531 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4381 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.0879 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0964 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2374 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8952 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.867 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.7894 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3967 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.8138 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.7399 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.1161 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 121.9563 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.724 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.786 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.183 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6796 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.1515 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.1619 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8048 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.6549 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.5402 calculate D2E/DX2 analytically ! ! A19 A(13,14,15) 126.0641 calculate D2E/DX2 analytically ! ! A20 A(13,14,17) 100.1314 calculate D2E/DX2 analytically ! ! A21 A(15,14,17) 101.5597 calculate D2E/DX2 analytically ! ! A22 A(3,16,7) 124.6575 calculate D2E/DX2 analytically ! ! A23 A(3,16,18) 122.5226 calculate D2E/DX2 analytically ! ! A24 A(7,16,18) 112.812 calculate D2E/DX2 analytically ! ! A25 A(4,17,12) 119.9659 calculate D2E/DX2 analytically ! ! A26 A(4,17,14) 104.7876 calculate D2E/DX2 analytically ! ! A27 A(4,17,19) 120.3727 calculate D2E/DX2 analytically ! ! A28 A(12,17,14) 102.0125 calculate D2E/DX2 analytically ! ! A29 A(12,17,19) 110.333 calculate D2E/DX2 analytically ! ! A30 A(14,17,19) 93.3448 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.664 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.4544 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.5824 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2991 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.2613 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) -179.7265 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.9754 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,11) 0.0368 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2134 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 174.9055 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.6733 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,16) -5.2078 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 1.432 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 175.0764 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -173.5914 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,17) 0.053 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,7) 174.1027 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,18) -4.7993 calculate D2E/DX2 analytically ! ! D19 D(4,3,16,7) -10.9896 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,18) 170.1084 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8802 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) 179.0678 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) -175.631 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,10) 5.317 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,12) 176.7293 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,14) -69.6507 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,19) 33.3316 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,12) -9.7796 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,14) 103.8404 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) -153.1774 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.0477 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) -178.9649 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,1) -179.9381 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,11) 0.0493 calculate D2E/DX2 analytically ! ! D35 D(13,14,17,4) 50.9605 calculate D2E/DX2 analytically ! ! D36 D(13,14,17,12) 176.7163 calculate D2E/DX2 analytically ! ! D37 D(13,14,17,19) -71.6731 calculate D2E/DX2 analytically ! ! D38 D(15,14,17,4) -178.7278 calculate D2E/DX2 analytically ! ! D39 D(15,14,17,12) -52.972 calculate D2E/DX2 analytically ! ! D40 D(15,14,17,19) 58.6387 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 1.044568 0.793872 0.000000 2 6 0 1.830636 1.829780 0.370862 3 6 0 3.159614 1.621091 0.950826 4 6 0 3.618193 0.241781 1.124850 5 6 0 2.734102 -0.827915 0.679685 6 6 0 1.511311 -0.569114 0.156878 7 1 0 4.916625 2.624949 1.725279 8 1 0 0.054167 0.946781 -0.424912 9 1 0 1.501847 2.863398 0.253049 10 1 0 3.091419 -1.850812 0.799377 11 1 0 0.844847 -1.372041 -0.160163 12 1 0 5.189217 -1.089300 1.740419 13 8 0 5.670796 1.852304 -0.250240 14 16 0 6.148988 0.502235 -0.005235 15 8 0 7.440859 0.142950 0.514544 16 6 0 3.962830 2.685098 1.215811 17 6 0 4.895506 -0.051143 1.570109 18 1 0 3.694251 3.699163 0.945531 19 1 0 5.397900 0.609380 2.286664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352238 0.000000 3 C 2.462068 1.464955 0.000000 4 C 2.862453 2.507110 1.463925 0.000000 5 C 2.438584 2.823998 2.500442 1.457408 0.000000 6 C 1.449203 2.429496 2.853814 2.456313 1.354815 7 H 4.617603 3.462668 2.166702 2.779556 4.216508 8 H 1.088497 2.137472 3.462824 3.949819 3.398784 9 H 2.134497 1.091031 2.185958 3.480206 3.914877 10 H 3.438453 3.914072 3.475874 2.182285 1.090101 11 H 2.180991 3.391965 3.943511 3.456462 2.137920 12 H 4.873757 4.655833 3.476919 2.149144 2.687205 13 O 4.752356 3.890129 2.793216 2.949209 4.083198 14 S 5.112747 4.533430 3.332004 2.783856 3.728252 15 O 6.449883 5.860089 4.550198 3.872340 4.808681 16 C 3.683909 2.447807 1.359222 2.469179 3.760115 17 C 4.243703 3.790711 2.488614 1.384048 2.463310 18 H 4.044201 2.701462 2.145751 3.462864 4.635407 19 H 4.920810 4.229072 2.796059 2.156919 3.426955 6 7 8 9 10 6 C 0.000000 7 H 4.925250 0.000000 8 H 2.181670 5.575219 0.000000 9 H 3.433872 3.726262 2.495762 0.000000 10 H 2.133611 4.921494 4.307007 5.004897 0.000000 11 H 1.090587 6.009176 2.464184 4.305965 2.489382 12 H 4.037968 3.724269 5.933214 5.606495 2.422027 13 O 4.830148 2.251317 5.691837 4.319230 4.633352 14 S 4.762575 3.003217 6.125406 5.218977 3.941187 15 O 5.982850 3.741384 7.489455 6.537666 4.793104 16 C 4.209653 1.083005 4.581633 2.648611 4.637591 17 C 3.703821 2.680670 5.330528 4.663273 2.662248 18 H 4.858538 1.804478 4.764864 2.446358 5.584531 19 H 4.585893 2.146927 6.001830 4.939172 3.685705 11 12 13 14 15 11 H 0.000000 12 H 4.750337 0.000000 13 O 5.804679 3.584365 0.000000 14 S 5.627684 2.549794 1.453059 0.000000 15 O 6.801309 2.844486 2.576802 1.438119 0.000000 16 C 5.298632 4.003164 2.400000 3.321917 4.364743 17 C 4.598527 1.092264 2.745516 2.087858 2.762374 18 H 5.921045 5.078991 2.957615 4.141260 5.183577 19 H 5.535638 1.796509 2.838171 2.414211 2.744385 16 17 18 19 16 C 0.000000 17 C 2.912461 0.000000 18 H 1.083288 3.987218 0.000000 19 H 2.741306 1.096422 3.774628 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.097567 0.057849 -0.518296 2 6 0 -2.311499 1.093757 -0.147434 3 6 0 -0.982521 0.885068 0.432530 4 6 0 -0.523942 -0.494242 0.606554 5 6 0 -1.408033 -1.563938 0.161389 6 6 0 -2.630824 -1.305137 -0.361418 7 1 0 0.774490 1.888926 1.206983 8 1 0 -4.087968 0.210758 -0.943208 9 1 0 -2.640288 2.127375 -0.265247 10 1 0 -1.050716 -2.586835 0.281081 11 1 0 -3.297288 -2.108064 -0.678459 12 1 0 1.047082 -1.825323 1.222123 13 8 0 1.528661 1.116281 -0.768536 14 16 0 2.006853 -0.233788 -0.523531 15 8 0 3.298724 -0.593073 -0.003752 16 6 0 -0.179305 1.949075 0.697515 17 6 0 0.753371 -0.787166 1.051813 18 1 0 -0.447884 2.963140 0.427235 19 1 0 1.255765 -0.126643 1.768368 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0591507 0.6788090 0.5768696 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.853553332586 0.109318915239 -0.979437366925 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 -4.368100141747 2.066901372794 -0.278609753831 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 -1.856695674846 1.672536381260 0.817363373102 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 -0.990106886664 -0.933981748520 1.146221073651 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 -2.660796700563 -2.955414277477 0.304981139705 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 -4.971536821059 -2.466351324745 -0.682980910650 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.463573878213 3.569553164045 2.280867445894 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.725139991848 0.398274999746 -1.782404677502 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 -4.989421358127 4.020156302633 -0.501244058725 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 H10 Shell 10 S 6 bf 28 - 28 -1.985565377593 -4.888409452041 0.531166240003 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 H11 Shell 11 S 6 bf 29 - 29 -6.230971218967 -3.983663492248 -1.282101573546 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 H12 Shell 12 S 6 bf 30 - 30 1.978698287041 -3.449360221882 2.309477899546 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 O13 Shell 13 SP 6 bf 31 - 34 2.888750563606 2.109465753222 -1.452322434418 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 S14 Shell 14 SPD 6 bf 35 - 43 3.792402548993 -0.441794893741 -0.989330083231 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 O15 Shell 15 SP 6 bf 44 - 47 6.233684955694 -1.120745083810 -0.007090123606 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 C16 Shell 16 SP 6 bf 48 - 51 -0.338837461663 3.683218254267 1.318112452425 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 C17 Shell 17 SP 6 bf 52 - 55 1.423664883728 -1.487527823400 1.987638641854 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 H18 Shell 18 S 6 bf 56 - 56 -0.846378266619 5.599523371992 0.807357273228 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 2.373051922022 -0.239320224201 3.341731351004 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 336.4772144043 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) = 0.200535162821E-02 A.U. after 21 cycles NFock= 20 Conv=0.99D-08 -V/T= 1.0001 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=9.87D-02 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.54D-03 Max=7.11D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.19D-03 Max=1.25D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.99D-04 Max=4.45D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.52D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.98D-05 Max=1.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.54D-06 Max=6.03D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.75D-06 Max=1.43D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.39D-07 Max=7.45D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=1.45D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 15 RMS=2.90D-08 Max=2.64D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.57D-09 Max=4.66D-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 -- -1.16013 -1.10766 -1.06197 -1.02505 -1.00257 Alpha occ. eigenvalues -- -0.91487 -0.85757 -0.78475 -0.74705 -0.71137 Alpha occ. eigenvalues -- -0.64322 -0.61997 -0.60198 -0.55643 -0.54555 Alpha occ. eigenvalues -- -0.53990 -0.53339 -0.51646 -0.51425 -0.49560 Alpha occ. eigenvalues -- -0.48577 -0.46419 -0.44361 -0.42643 -0.41638 Alpha occ. eigenvalues -- -0.40908 -0.39237 -0.35355 -0.30205 Alpha virt. eigenvalues -- -0.05872 -0.00331 0.02318 0.03485 0.04924 Alpha virt. eigenvalues -- 0.08294 0.10483 0.12892 0.13110 0.14483 Alpha virt. eigenvalues -- 0.15608 0.16806 0.17719 0.18309 0.19332 Alpha virt. eigenvalues -- 0.19701 0.20226 0.20577 0.20792 0.21208 Alpha virt. eigenvalues -- 0.21258 0.21405 0.22338 0.28861 0.29678 Alpha virt. eigenvalues -- 0.30537 0.30678 0.33985 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16013 -1.10766 -1.06197 -1.02505 -1.00257 1 1 C 1S 0.01698 0.31565 -0.12167 0.35288 0.17175 2 1PX 0.00985 0.11345 -0.02771 0.04431 0.03679 3 1PY -0.00042 -0.00855 0.00959 -0.05137 0.13951 4 1PZ 0.00394 0.04880 -0.01219 0.01782 0.02005 5 2 C 1S 0.02551 0.33661 -0.08334 0.12894 0.38276 6 1PX 0.01184 0.04419 0.02141 -0.13011 0.03678 7 1PY -0.00814 -0.10697 0.03754 -0.10596 0.01311 8 1PZ 0.00402 0.01608 0.00864 -0.05821 0.01582 9 3 C 1S 0.07291 0.38989 0.01378 -0.28696 0.30597 10 1PX 0.02469 -0.02612 0.05528 -0.16143 -0.06500 11 1PY -0.01623 -0.06700 0.01563 -0.04100 0.19693 12 1PZ 0.00356 -0.01912 0.01426 -0.06380 -0.03168 13 4 C 1S 0.11188 0.39429 0.01553 -0.28417 -0.29536 14 1PX 0.04126 -0.06457 0.05092 -0.14212 -0.05880 15 1PY 0.00967 0.02988 0.02399 -0.07852 0.19314 16 1PZ -0.00269 -0.03540 0.01073 -0.05697 -0.01063 17 5 C 1S 0.04196 0.34255 -0.08203 0.13133 -0.37031 18 1PX 0.01495 -0.03076 0.04022 -0.16798 -0.03630 19 1PY 0.01771 0.11692 -0.01371 -0.00916 -0.01708 20 1PZ 0.00464 -0.00902 0.01459 -0.07266 -0.01673 21 6 C 1S 0.01965 0.32358 -0.12363 0.36304 -0.16599 22 1PX 0.01025 0.08261 -0.01458 0.00326 -0.10644 23 1PY 0.00599 0.08142 -0.02544 0.06447 0.08307 24 1PZ 0.00415 0.03874 -0.00795 0.00391 -0.04365 25 7 H 1S 0.03627 0.06512 0.03888 -0.13929 0.09544 26 8 H 1S 0.00352 0.09040 -0.04109 0.13439 0.06816 27 9 H 1S 0.00733 0.10370 -0.02443 0.02955 0.17646 28 10 H 1S 0.01606 0.10433 -0.02467 0.03094 -0.16933 29 11 H 1S 0.00427 0.09416 -0.04244 0.14044 -0.06770 30 12 H 1S 0.05860 0.05283 -0.00472 -0.11114 -0.13614 31 13 O 1S 0.40803 -0.00597 0.57796 0.22469 0.05185 32 1PX 0.09741 -0.02994 0.03107 0.05642 0.00376 33 1PY -0.21918 0.01228 -0.17476 -0.07198 0.00088 34 1PZ 0.06490 0.00661 0.03107 -0.01764 0.00499 35 14 S 1S 0.62635 -0.08524 0.00926 0.04628 -0.00089 36 1PX 0.12478 -0.10065 -0.31997 0.00763 0.05562 37 1PY 0.15476 0.00328 0.30236 0.11588 0.03460 38 1PZ 0.09390 -0.00603 -0.12714 -0.07845 -0.02994 39 1D 0 -0.04471 0.00802 -0.00882 -0.01351 -0.00615 40 1D+1 0.03740 -0.01483 -0.03008 0.00785 0.00944 41 1D-1 -0.02866 0.00459 -0.00652 -0.00736 0.00056 42 1D+2 0.00511 -0.00874 -0.07974 -0.02291 -0.00020 43 1D-2 -0.05908 0.01071 -0.00827 -0.01427 -0.00839 44 15 O 1S 0.43269 -0.16068 -0.56100 -0.04165 0.06053 45 1PX -0.23052 0.05935 0.16273 0.01397 -0.00722 46 1PY 0.09122 -0.02152 -0.01827 0.01533 0.01278 47 1PZ -0.08127 0.02937 0.06453 -0.01291 -0.01544 48 16 C 1S 0.05163 0.18504 0.05860 -0.32394 0.31692 49 1PX 0.00251 -0.05674 0.01349 0.03618 -0.09468 50 1PY -0.02703 -0.08436 -0.01829 0.09350 -0.04069 51 1PZ -0.00111 -0.01976 -0.00302 0.00306 -0.03288 52 17 C 1S 0.15686 0.16574 0.03460 -0.31508 -0.29542 53 1PX 0.02075 -0.10344 -0.02147 0.08417 0.09582 54 1PY 0.03416 0.02593 0.02935 -0.04661 0.03175 55 1PZ -0.04555 -0.02901 -0.01142 0.01554 0.03132 56 18 H 1S 0.01341 0.06148 0.01782 -0.11129 0.14468 57 19 H 1S 0.08056 0.05635 0.01601 -0.13870 -0.09013 6 7 8 9 10 O O O O O Eigenvalues -- -0.91487 -0.85757 -0.78475 -0.74705 -0.71137 1 1 C 1S -0.28581 0.27595 0.12584 0.22099 0.12540 2 1PX -0.00644 -0.10862 -0.04675 -0.10672 -0.05130 3 1PY -0.20406 -0.17090 -0.22595 0.10829 0.05276 4 1PZ -0.00976 -0.05391 -0.02603 -0.04233 -0.02335 5 2 C 1S -0.29506 -0.18250 -0.29127 -0.08596 -0.09527 6 1PX 0.15649 -0.13307 0.06488 -0.22902 -0.11397 7 1PY 0.07383 -0.03120 -0.18570 -0.06783 -0.08564 8 1PZ 0.06761 -0.06258 0.02564 -0.10281 -0.05640 9 3 C 1S 0.13430 -0.17288 0.19802 -0.21423 -0.08608 10 1PX 0.12596 0.17540 0.15083 0.14268 0.09719 11 1PY 0.13897 0.16359 -0.27725 -0.01627 -0.04501 12 1PZ 0.04894 0.06867 0.06946 0.05948 0.03004 13 4 C 1S -0.11788 -0.20033 0.22890 0.16998 0.07846 14 1PX -0.16491 0.22884 -0.04814 -0.03032 -0.09696 15 1PY 0.02753 0.00901 0.29574 -0.18256 -0.06017 16 1PZ -0.06273 0.09126 -0.00232 0.00654 -0.09957 17 5 C 1S 0.28154 -0.19263 -0.29438 0.11430 0.09000 18 1PX -0.16229 -0.14052 -0.02558 0.21882 0.12897 19 1PY -0.04784 -0.07992 0.20293 0.04228 0.06847 20 1PZ -0.07078 -0.06806 -0.00125 0.10585 0.04457 21 6 C 1S 0.28252 0.29506 0.08767 -0.19482 -0.13660 22 1PX 0.11878 -0.18678 -0.17650 0.00060 0.04300 23 1PY -0.15297 0.04255 0.16447 0.12452 0.11188 24 1PZ 0.04694 -0.08120 -0.06992 0.00762 0.01696 25 7 H 1S 0.14439 0.19214 -0.05414 0.19222 0.10454 26 8 H 1S -0.13822 0.17874 0.06959 0.17729 0.09635 27 9 H 1S -0.12240 -0.06942 -0.25099 -0.02853 -0.06905 28 10 H 1S 0.11598 -0.07167 -0.25143 0.07820 0.03009 29 11 H 1S 0.14050 0.19374 0.04433 -0.14501 -0.13368 30 12 H 1S -0.15162 0.14475 -0.17040 -0.06969 -0.13513 31 13 O 1S 0.06515 -0.08176 0.03133 0.27932 -0.41894 32 1PX -0.00040 -0.03930 -0.00307 -0.03610 0.06819 33 1PY 0.01717 0.01308 0.00773 0.15250 -0.23233 34 1PZ 0.00381 0.04847 -0.01153 -0.01698 0.04030 35 14 S 1S -0.03441 0.03890 -0.05860 -0.28049 0.42445 36 1PX 0.06823 -0.07007 0.03341 0.08004 -0.03077 37 1PY 0.03715 -0.04464 0.02768 0.04955 -0.03303 38 1PZ -0.04610 0.08196 -0.03212 -0.04543 -0.04365 39 1D 0 -0.00862 0.01294 -0.00646 -0.01332 -0.00039 40 1D+1 0.01162 -0.01324 0.00546 0.01069 -0.00251 41 1D-1 0.00183 0.00449 0.00194 0.00195 0.00429 42 1D+2 0.00113 0.00215 0.00519 0.00489 0.00110 43 1D-2 -0.00900 0.00973 -0.00623 -0.00790 0.00213 44 15 O 1S 0.08382 -0.08846 0.08423 0.29625 -0.39752 45 1PX 0.00526 -0.01880 0.02955 0.13190 -0.20659 46 1PY 0.01305 -0.01212 0.00680 -0.01362 0.05455 47 1PZ -0.02009 0.03098 -0.01124 0.01456 -0.10365 48 16 C 1S 0.35718 0.29405 -0.14091 0.22937 0.13993 49 1PX -0.02586 0.08202 0.01664 0.15287 0.07319 50 1PY -0.01542 0.04932 -0.17141 0.13159 0.07384 51 1PZ -0.00436 0.03852 0.01520 0.05125 0.04571 52 17 C 1S -0.33867 0.29961 -0.15453 -0.12057 -0.21469 53 1PX 0.02540 0.10479 -0.11493 -0.20007 -0.02219 54 1PY 0.00720 0.02120 0.14020 -0.03774 0.02873 55 1PZ 0.00345 0.05097 -0.03422 -0.01716 -0.15753 56 18 H 1S 0.15908 0.14387 -0.16552 0.15454 0.09034 57 19 H 1S -0.13781 0.19553 -0.07137 -0.12190 -0.15147 11 12 13 14 15 O O O O O Eigenvalues -- -0.64322 -0.61997 -0.60198 -0.55643 -0.54555 1 1 C 1S -0.03459 -0.02270 -0.19105 0.01061 0.05181 2 1PX 0.33380 -0.02347 0.15750 -0.02221 0.30996 3 1PY -0.00525 0.32356 -0.02059 0.02427 0.07107 4 1PZ 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0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 0.91651 52 17 C 1S 0.00000 1.13284 53 1PX 0.00000 0.00000 1.07822 54 1PY 0.00000 0.00000 0.00000 1.19088 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.15293 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.85017 57 19 H 1S 0.00000 0.80680 Gross orbital populations: 1 1 1 C 1S 1.10668 2 1PX 1.06993 3 1PY 0.98231 4 1PZ 1.05238 5 2 C 1S 1.11267 6 1PX 0.96674 7 1PY 1.05456 8 1PZ 0.94692 9 3 C 1S 1.08801 10 1PX 0.98437 11 1PY 0.97236 12 1PZ 1.04982 13 4 C 1S 1.09386 14 1PX 0.90331 15 1PY 0.93278 16 1PZ 0.86183 17 5 C 1S 1.11337 18 1PX 1.01673 19 1PY 1.07320 20 1PZ 1.06225 21 6 C 1S 1.11009 22 1PX 0.99136 23 1PY 1.01368 24 1PZ 0.93018 25 7 H 1S 0.83918 26 8 H 1S 0.84269 27 9 H 1S 0.85194 28 10 H 1S 0.83650 29 11 H 1S 0.85600 30 12 H 1S 0.81378 31 13 O 1S 1.88520 32 1PX 1.66224 33 1PY 1.50236 34 1PZ 1.63981 35 14 S 1S 1.84942 36 1PX 0.79404 37 1PY 0.83956 38 1PZ 0.80106 39 1D 0 0.05921 40 1D+1 0.07195 41 1D-1 0.06297 42 1D+2 0.09565 43 1D-2 0.16984 44 15 O 1S 1.87789 45 1PX 1.48767 46 1PY 1.66513 47 1PZ 1.65125 48 16 C 1S 1.13756 49 1PX 1.02898 50 1PY 1.06035 51 1PZ 0.91651 52 17 C 1S 1.13284 53 1PX 1.07822 54 1PY 1.19088 55 1PZ 1.15293 56 18 H 1S 0.85017 57 19 H 1S 0.80680 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.211307 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080899 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.094563 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.791774 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.265552 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.045315 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 0.839179 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.842687 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.851937 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.836503 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.813777 13 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 O 6.689617 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.743704 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.681952 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.143392 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.554865 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850174 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 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000000 14 S 0.000000 15 O 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.806801 Mulliken charges: 1 1 C -0.211307 2 C -0.080899 3 C -0.094563 4 C 0.208226 5 C -0.265552 6 C -0.045315 7 H 0.160821 8 H 0.157313 9 H 0.148063 10 H 0.163497 11 H 0.143998 12 H 0.186223 13 O -0.689617 14 S 1.256296 15 O -0.681952 16 C -0.143392 17 C -0.554865 18 H 0.149826 19 H 0.193199 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.053994 2 C 0.067164 3 C -0.094563 4 C 0.208226 5 C -0.102054 6 C 0.098683 13 O -0.689617 14 S 1.256296 15 O -0.681952 16 C 0.167255 17 C -0.175443 APT charges: 1 1 C -0.211307 2 C -0.080899 3 C -0.094563 4 C 0.208226 5 C -0.265552 6 C -0.045315 7 H 0.160821 8 H 0.157313 9 H 0.148063 10 H 0.163497 11 H 0.143998 12 H 0.186223 13 O -0.689617 14 S 1.256296 15 O -0.681952 16 C -0.143392 17 C -0.554865 18 H 0.149826 19 H 0.193199 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.053994 2 C 0.067164 3 C -0.094563 4 C 0.208226 5 C -0.102054 6 C 0.098683 13 O -0.689617 14 S 1.256296 15 O -0.681952 16 C 0.167255 17 C -0.175443 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.4015 Y= -0.1854 Z= 0.3942 Tot= 4.4230 N-N= 3.364772144043D+02 E-N=-6.014281968515D+02 KE=-3.425587887243D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160133 -0.918526 2 O -1.107656 -1.094944 3 O -1.061974 -0.868528 4 O -1.025050 -1.005708 5 O -1.002575 -1.003572 6 O -0.914867 -0.909495 7 O -0.857566 -0.857230 8 O -0.784750 -0.775103 9 O -0.747052 -0.706808 10 O -0.711374 -0.638963 11 O -0.643216 -0.622162 12 O -0.619968 -0.578244 13 O -0.601983 -0.609176 14 O -0.556426 -0.470493 15 O -0.545548 -0.485525 16 O -0.539902 -0.523119 17 O -0.533392 -0.423079 18 O -0.516456 -0.424635 19 O -0.514253 -0.499799 20 O -0.495602 -0.434953 21 O -0.485770 -0.448733 22 O -0.464187 -0.444144 23 O -0.443609 -0.439091 24 O -0.426432 -0.334116 25 O -0.416381 -0.267294 26 O -0.409078 -0.363144 27 O -0.392371 -0.355135 28 O -0.353551 -0.334817 29 O -0.302049 -0.291405 30 V -0.058722 -0.290667 31 V -0.003311 -0.233978 32 V 0.023178 -0.271153 33 V 0.034851 -0.151624 34 V 0.049245 -0.124384 35 V 0.082937 -0.226942 36 V 0.104828 -0.047579 37 V 0.128919 -0.214117 38 V 0.131098 -0.210664 39 V 0.144827 -0.230446 40 V 0.156075 -0.195845 41 V 0.168061 -0.205883 42 V 0.177195 -0.207518 43 V 0.183095 -0.212572 44 V 0.193322 -0.224117 45 V 0.197010 -0.242590 46 V 0.202264 -0.242855 47 V 0.205769 -0.239688 48 V 0.207917 -0.235301 49 V 0.212080 -0.238078 50 V 0.212580 -0.219375 51 V 0.214048 -0.230085 52 V 0.223377 -0.250755 53 V 0.288610 -0.071693 54 V 0.296778 -0.118645 55 V 0.305366 -0.094150 56 V 0.306782 -0.102536 57 V 0.339849 -0.034369 Total kinetic energy from orbitals=-3.425587887243D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 137.548 -12.532 105.237 15.671 -2.479 37.143 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 0.000000656 -0.000045154 0.000002789 2 6 0.000044196 0.000043917 0.000020345 3 6 -0.000004097 0.000065149 0.000001248 4 6 0.000044460 -0.000075288 -0.000017058 5 6 0.000039507 -0.000006159 0.000026999 6 6 -0.000013055 0.000037291 -0.000006555 7 1 0.000004838 0.000006889 -0.000006291 8 1 -0.000005016 0.000000469 -0.000005149 9 1 -0.000000178 -0.000012181 -0.000005725 10 1 -0.000007453 0.000014326 0.000002729 11 1 -0.000003764 -0.000004958 -0.000003198 12 1 0.000024465 -0.000000522 0.000007021 13 8 -0.001886664 0.000941079 0.001610513 14 16 0.012531795 0.005564053 -0.015882110 15 8 0.000070647 -0.000016809 0.000030498 16 6 0.001836414 -0.000964990 -0.001606850 17 6 -0.012686499 -0.005530831 0.015821944 18 1 0.000015871 -0.000004795 -0.000003699 19 1 -0.000006126 -0.000011486 0.000012548 ------------------------------------------------------------------- Cartesian Forces: Max 0.015882110 RMS 0.003964917 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018898389 RMS 0.002404839 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05772 0.00450 0.00724 0.00848 0.01080 Eigenvalues --- 0.01781 0.01845 0.02196 0.02280 0.02334 Eigenvalues --- 0.02704 0.02973 0.03037 0.03958 0.04177 Eigenvalues --- 0.04767 0.06266 0.07930 0.08576 0.08950 Eigenvalues --- 0.10371 0.10693 0.10936 0.11058 0.11121 Eigenvalues --- 0.11148 0.11301 0.14654 0.14786 0.15378 Eigenvalues --- 0.16132 0.16671 0.22161 0.25599 0.26188 Eigenvalues --- 0.26454 0.26487 0.27350 0.27560 0.27788 Eigenvalues --- 0.27974 0.38605 0.39314 0.40287 0.43787 Eigenvalues --- 0.46389 0.49988 0.64120 0.64743 0.70054 Eigenvalues --- 0.73506 Eigenvectors required to have negative eigenvalues: D19 R17 D26 A28 D17 1 -0.36906 -0.35577 0.32193 0.27939 -0.26533 D27 A26 D29 A20 R15 1 0.23818 -0.22734 0.20942 -0.19165 0.16826 RFO step: Lambda0=1.207579971D-05 Lambda=-8.36649112D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.787 Iteration 1 RMS(Cart)= 0.06749370 RMS(Int)= 0.00764104 Iteration 2 RMS(Cart)= 0.01029929 RMS(Int)= 0.00077737 Iteration 3 RMS(Cart)= 0.00002280 RMS(Int)= 0.00077730 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00077730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55536 0.00025 0.00000 0.00013 0.00012 2.55548 R2 2.73860 0.00035 0.00000 0.00134 0.00133 2.73993 R3 2.05696 0.00001 0.00000 -0.00062 -0.00062 2.05634 R4 2.76836 -0.00017 0.00000 -0.00310 -0.00310 2.76527 R5 2.06175 -0.00001 0.00000 -0.00030 -0.00030 2.06145 R6 2.76642 -0.00161 0.00000 0.00148 0.00149 2.76791 R7 2.56856 0.00003 0.00000 0.00391 0.00391 2.57247 R8 2.75410 -0.00025 0.00000 0.00725 0.00725 2.76136 R9 2.61547 -0.00149 0.00000 -0.02242 -0.02242 2.59305 R10 2.56023 0.00017 0.00000 -0.00261 -0.00261 2.55761 R11 2.05999 -0.00002 0.00000 -0.00075 -0.00075 2.05924 R12 2.06091 0.00001 0.00000 -0.00019 -0.00019 2.06072 R13 2.04658 0.00000 0.00000 -0.00012 -0.00012 2.04646 R14 2.06408 0.00001 0.00000 -0.01344 -0.01344 2.05065 R15 2.74588 0.00122 0.00000 -0.00441 -0.00441 2.74147 R16 2.71765 0.00008 0.00000 -0.01198 -0.01198 2.70567 R17 3.94548 0.01890 0.00000 0.27249 0.27249 4.21797 R18 2.04712 -0.00001 0.00000 0.00021 0.00021 2.04732 R19 2.07194 0.00000 0.00000 -0.01491 -0.01491 2.05703 A1 2.09854 0.00006 0.00000 0.00023 0.00022 2.09876 A2 2.12747 -0.00003 0.00000 0.00028 0.00028 2.12775 A3 2.05717 -0.00003 0.00000 -0.00051 -0.00051 2.05666 A4 2.12563 -0.00046 0.00000 -0.00053 -0.00052 2.12511 A5 2.11877 0.00022 0.00000 0.00003 0.00002 2.11880 A6 2.03879 0.00023 0.00000 0.00049 0.00049 2.03927 A7 2.05495 0.00027 0.00000 0.00288 0.00284 2.05779 A8 2.09642 0.00171 0.00000 0.00453 0.00445 2.10087 A9 2.12854 -0.00204 0.00000 -0.00895 -0.00902 2.11952 A10 2.05467 0.00073 0.00000 -0.00312 -0.00313 2.05154 A11 2.12557 -0.00373 0.00000 -0.00398 -0.00402 2.12154 A12 2.09759 0.00293 0.00000 0.00571 0.00566 2.10325 A13 2.12371 -0.00062 0.00000 -0.00032 -0.00031 2.12340 A14 2.04468 0.00031 0.00000 -0.00277 -0.00278 2.04190 A15 2.11467 0.00031 0.00000 0.00307 0.00307 2.11774 A16 2.10844 -0.00001 0.00000 0.00092 0.00091 2.10935 A17 2.05347 0.00000 0.00000 -0.00128 -0.00127 2.05220 A18 2.12128 0.00001 0.00000 0.00036 0.00036 2.12164 A19 2.20023 0.00128 0.00000 0.02696 0.02597 2.22620 A20 1.74762 -0.00596 0.00000 -0.03996 -0.04028 1.70734 A21 1.77255 0.00047 0.00000 -0.02559 -0.02590 1.74665 A22 2.17568 0.00000 0.00000 0.00144 0.00126 2.17694 A23 2.13842 0.00001 0.00000 -0.00238 -0.00256 2.13586 A24 1.96894 -0.00001 0.00000 0.00040 0.00022 1.96916 A25 2.09380 0.00102 0.00000 0.02794 0.02535 2.11915 A26 1.82889 -0.00534 0.00000 -0.06962 -0.06877 1.76012 A27 2.10090 0.00043 0.00000 0.03580 0.03082 2.13172 A28 1.78045 0.00393 0.00000 0.00038 0.00111 1.78156 A29 1.92567 -0.00039 0.00000 0.01548 0.01287 1.93855 A30 1.62917 0.00006 0.00000 -0.06249 -0.06154 1.56763 D1 -0.01159 -0.00027 0.00000 -0.00451 -0.00452 -0.01611 D2 3.13207 -0.00051 0.00000 -0.00139 -0.00141 3.13066 D3 3.13430 0.00005 0.00000 -0.00426 -0.00426 3.13004 D4 -0.00522 -0.00019 0.00000 -0.00114 -0.00115 -0.00637 D5 0.00456 0.00020 0.00000 -0.00208 -0.00208 0.00248 D6 -3.13682 0.00026 0.00000 -0.00046 -0.00046 -3.13728 D7 -3.14116 -0.00010 0.00000 -0.00232 -0.00233 3.13969 D8 0.00064 -0.00005 0.00000 -0.00070 -0.00071 -0.00006 D9 -0.00373 -0.00014 0.00000 0.00922 0.00925 0.00552 D10 3.05268 -0.00104 0.00000 -0.01128 -0.01134 3.04133 D11 3.13589 0.00009 0.00000 0.00624 0.00627 -3.14103 D12 -0.09089 -0.00081 0.00000 -0.01426 -0.01432 -0.10521 D13 0.02499 0.00061 0.00000 -0.00754 -0.00755 0.01744 D14 3.05566 0.00012 0.00000 -0.02163 -0.02158 3.03408 D15 -3.02974 0.00133 0.00000 0.01264 0.01257 -3.01718 D16 0.00093 0.00085 0.00000 -0.00145 -0.00146 -0.00054 D17 3.03867 0.00041 0.00000 -0.04871 -0.04873 2.98993 D18 -0.08376 0.00040 0.00000 -0.01100 -0.01103 -0.09479 D19 -0.19180 -0.00040 0.00000 -0.06947 -0.06944 -0.26124 D20 2.96895 -0.00042 0.00000 -0.03176 -0.03174 2.93721 D21 -0.03282 -0.00068 0.00000 0.00148 0.00146 -0.03135 D22 3.12532 -0.00045 0.00000 0.00296 0.00295 3.12827 D23 -3.06534 0.00023 0.00000 0.01596 0.01597 -3.04937 D24 0.09280 0.00047 0.00000 0.01744 0.01745 0.11025 D25 3.08451 0.00204 0.00000 0.09182 0.09267 -3.10600 D26 -1.21563 0.00362 0.00000 0.05555 0.05584 -1.15979 D27 0.58175 0.00033 0.00000 -0.05277 -0.05390 0.52784 D28 -0.17069 0.00139 0.00000 0.07682 0.07766 -0.09302 D29 1.81236 0.00298 0.00000 0.04055 0.04083 1.85319 D30 -2.67345 -0.00032 0.00000 -0.06777 -0.06891 -2.74236 D31 0.01829 0.00027 0.00000 0.00355 0.00356 0.02185 D32 -3.12353 0.00022 0.00000 0.00187 0.00187 -3.12165 D33 -3.14051 0.00003 0.00000 0.00195 0.00195 -3.13856 D34 0.00086 -0.00002 0.00000 0.00027 0.00027 0.00113 D35 0.88943 0.00004 0.00000 0.00205 0.00293 0.89236 D36 3.08428 0.00065 0.00000 0.00228 0.00224 3.08652 D37 -1.25093 0.00084 0.00000 0.00258 0.00082 -1.25011 D38 -3.11939 -0.00086 0.00000 0.00447 0.00597 -3.11342 D39 -0.92454 -0.00025 0.00000 0.00470 0.00528 -0.91926 D40 1.02344 -0.00006 0.00000 0.00500 0.00386 1.02730 Item Value Threshold Converged? Maximum Force 0.018898 0.000450 NO RMS Force 0.002405 0.000300 NO Maximum Displacement 0.223258 0.001800 NO RMS Displacement 0.070859 0.001200 NO Predicted change in Energy=-4.513967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071800 0.795904 -0.030839 2 6 0 1.868841 1.822873 0.341701 3 6 0 3.173351 1.598368 0.965515 4 6 0 3.604561 0.214101 1.173482 5 6 0 2.708439 -0.847957 0.721550 6 6 0 1.506063 -0.573646 0.164037 7 1 0 4.917816 2.582522 1.798503 8 1 0 0.096773 0.960040 -0.485248 9 1 0 1.565213 2.860259 0.194570 10 1 0 3.043826 -1.874210 0.869099 11 1 0 0.830742 -1.367843 -0.155887 12 1 0 5.189924 -1.111758 1.757916 13 8 0 5.552653 1.936221 -0.209998 14 16 0 6.114188 0.605091 -0.078174 15 8 0 7.414999 0.250506 0.403645 16 6 0 4.002672 2.646709 1.223047 17 6 0 4.861545 -0.084737 1.635616 18 1 0 3.775974 3.657385 0.905412 19 1 0 5.408300 0.582625 2.299386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352303 0.000000 3 C 2.460323 1.463316 0.000000 4 C 2.864221 2.508531 1.464714 0.000000 5 C 2.438638 2.825340 2.502033 1.461247 0.000000 6 C 1.449906 2.430324 2.853044 2.458296 1.353431 7 H 4.618477 3.463465 2.169236 2.779336 4.220114 8 H 1.088166 2.137416 3.460854 3.951251 3.397943 9 H 2.134438 1.090874 2.184682 3.481287 3.916062 10 H 3.439227 3.914992 3.476330 2.183601 1.089702 11 H 2.180722 3.392036 3.942558 3.458878 2.136802 12 H 4.878295 4.652668 3.469762 2.147753 2.702113 13 O 4.627144 3.726620 2.675267 2.945297 4.087662 14 S 5.046219 4.436470 3.274814 2.831563 3.788144 15 O 6.381411 5.765071 4.485979 3.887597 4.843489 16 C 3.686152 2.451268 1.361292 2.465468 3.760217 17 C 4.232584 3.777495 2.476263 1.372182 2.460465 18 H 4.046875 2.705617 2.146234 3.457955 4.633740 19 H 4.927541 4.230663 2.793911 2.157995 3.438805 6 7 8 9 10 6 C 0.000000 7 H 4.926757 0.000000 8 H 2.181711 5.575878 0.000000 9 H 3.434550 3.726887 2.495856 0.000000 10 H 2.133845 4.923220 4.307244 5.005645 0.000000 11 H 1.090485 6.010757 2.462971 4.305707 2.490932 12 H 4.049796 3.704510 5.938377 5.599955 2.444804 13 O 4.776424 2.203361 5.549353 4.113052 4.688075 14 S 4.762657 2.977156 6.041604 5.084619 4.058495 15 O 5.970943 3.690508 7.406078 6.408940 4.882440 16 C 4.210136 1.082940 4.584667 2.654162 4.635016 17 C 3.696463 2.672821 5.319086 4.649239 2.663431 18 H 4.858370 1.804645 4.769290 2.455234 5.579956 19 H 4.596099 2.119208 6.009072 4.938338 3.697634 11 12 13 14 15 11 H 0.000000 12 H 4.767671 0.000000 13 O 5.763350 3.646153 0.000000 14 S 5.640329 2.678257 1.450726 0.000000 15 O 6.803276 2.939519 2.585831 1.431778 0.000000 16 C 5.298983 3.977653 2.227297 3.212457 4.249375 17 C 4.593823 1.085155 2.822799 2.232052 2.854867 18 H 5.920613 5.046855 2.713509 3.968776 5.010099 19 H 5.548578 1.792152 2.854832 2.480237 2.780464 16 17 18 19 16 C 0.000000 17 C 2.892866 0.000000 18 H 1.083397 3.964233 0.000000 19 H 2.719326 1.088533 3.749906 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.046907 0.157636 -0.563018 2 6 0 -2.218942 1.144420 -0.151366 3 6 0 -0.928941 0.855764 0.476223 4 6 0 -0.547227 -0.548345 0.644024 5 6 0 -1.474639 -1.564288 0.151062 6 6 0 -2.661513 -1.231468 -0.407811 7 1 0 0.839940 1.752782 1.354862 8 1 0 -4.011329 0.369353 -1.020372 9 1 0 -2.485574 2.195731 -0.268234 10 1 0 -1.175893 -2.605584 0.268971 11 1 0 -3.360404 -1.991565 -0.758470 12 1 0 0.986268 -1.945590 1.199852 13 8 0 1.471755 1.148208 -0.667538 14 16 0 1.986261 -0.204921 -0.573040 15 8 0 3.269501 -0.618944 -0.091513 16 6 0 -0.066875 1.866387 0.773882 17 6 0 0.694306 -0.904558 1.107262 18 1 0 -0.255888 2.893708 0.486419 19 1 0 1.257061 -0.277498 1.796469 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0261888 0.6889650 0.5883749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1335602817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999689 -0.022756 -0.001134 0.010155 Ang= -2.86 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) = -0.257550881258E-02 A.U. after 17 cycles NFock= 16 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069898 -0.000400117 -0.000067251 2 6 0.000417943 0.000110398 0.000256846 3 6 -0.001522601 -0.001349845 0.000511032 4 6 -0.002267374 0.000892028 -0.001656570 5 6 0.000443943 0.000194306 0.000416202 6 6 -0.000325304 0.000253996 -0.000209610 7 1 -0.000413906 0.000103189 0.000991791 8 1 0.000017757 -0.000010652 0.000023055 9 1 -0.000005962 -0.000029291 0.000027652 10 1 -0.000049233 0.000035827 0.000083077 11 1 0.000013941 0.000031684 0.000014098 12 1 0.000143930 -0.000680216 0.000059277 13 8 0.000012527 0.000580900 -0.000552037 14 16 0.005152771 0.002938847 -0.006638594 15 8 0.000312616 -0.000233220 -0.000078104 16 6 0.001427226 0.000723822 -0.001001719 17 6 -0.003766903 -0.003718738 0.007805213 18 1 -0.000039920 0.000039971 -0.000027242 19 1 0.000518445 0.000517111 0.000042884 ------------------------------------------------------------------- Cartesian Forces: Max 0.007805213 RMS 0.001820449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009670966 RMS 0.001103679 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.05930 0.00450 0.00724 0.00848 0.01080 Eigenvalues --- 0.01691 0.01837 0.02198 0.02282 0.02333 Eigenvalues --- 0.02708 0.02967 0.03039 0.03957 0.04182 Eigenvalues --- 0.04710 0.06285 0.08121 0.08575 0.08702 Eigenvalues --- 0.10357 0.10666 0.10935 0.11065 0.11098 Eigenvalues --- 0.11150 0.11303 0.14675 0.14787 0.15430 Eigenvalues --- 0.16124 0.16668 0.22147 0.25598 0.26188 Eigenvalues --- 0.26453 0.26487 0.27349 0.27557 0.27786 Eigenvalues --- 0.27974 0.38587 0.39320 0.40283 0.43780 Eigenvalues --- 0.46385 0.49982 0.64120 0.64740 0.70054 Eigenvalues --- 0.73505 Eigenvectors required to have negative eigenvalues: R17 D19 D26 A28 D27 1 0.42529 0.33687 -0.30460 -0.28422 -0.25506 D17 A26 D29 A20 R15 1 0.24132 0.21353 -0.19721 0.18947 -0.17027 RFO step: Lambda0=2.107368845D-04 Lambda=-2.06346696D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07036298 RMS(Int)= 0.00220265 Iteration 2 RMS(Cart)= 0.00282002 RMS(Int)= 0.00031360 Iteration 3 RMS(Cart)= 0.00000850 RMS(Int)= 0.00031353 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55548 0.00019 0.00000 0.00251 0.00252 2.55801 R2 2.73993 -0.00033 0.00000 -0.00242 -0.00240 2.73752 R3 2.05634 -0.00003 0.00000 -0.00064 -0.00064 2.05570 R4 2.76527 -0.00032 0.00000 -0.00646 -0.00646 2.75880 R5 2.06145 -0.00003 0.00000 -0.00040 -0.00040 2.06106 R6 2.76791 -0.00048 0.00000 -0.00735 -0.00737 2.76054 R7 2.57247 0.00125 0.00000 0.01132 0.01132 2.58379 R8 2.76136 -0.00037 0.00000 0.00005 0.00003 2.76139 R9 2.59305 0.00252 0.00000 -0.00245 -0.00245 2.59060 R10 2.55761 0.00024 0.00000 0.00095 0.00096 2.55857 R11 2.05924 -0.00004 0.00000 -0.00075 -0.00075 2.05849 R12 2.06072 -0.00004 0.00000 -0.00050 -0.00050 2.06022 R13 2.04646 0.00017 0.00000 0.00009 0.00009 2.04655 R14 2.05065 0.00069 0.00000 -0.00561 -0.00561 2.04504 R15 2.74147 0.00058 0.00000 0.00194 0.00194 2.74341 R16 2.70567 0.00032 0.00000 -0.00648 -0.00648 2.69918 R17 4.21797 0.00967 0.00000 0.16918 0.16918 4.38714 R18 2.04732 0.00005 0.00000 -0.00028 -0.00028 2.04704 R19 2.05703 0.00060 0.00000 -0.00579 -0.00579 2.05124 A1 2.09876 -0.00009 0.00000 -0.00037 -0.00041 2.09835 A2 2.12775 0.00005 0.00000 -0.00061 -0.00059 2.12717 A3 2.05666 0.00004 0.00000 0.00098 0.00100 2.05766 A4 2.12511 0.00002 0.00000 -0.00134 -0.00141 2.12370 A5 2.11880 -0.00001 0.00000 -0.00069 -0.00066 2.11813 A6 2.03927 -0.00001 0.00000 0.00199 0.00201 2.04128 A7 2.05779 0.00008 0.00000 0.00336 0.00314 2.06093 A8 2.10087 0.00007 0.00000 0.00388 0.00380 2.10468 A9 2.11952 -0.00016 0.00000 -0.00986 -0.00991 2.10961 A10 2.05154 0.00004 0.00000 0.00030 0.00017 2.05172 A11 2.12154 0.00029 0.00000 -0.00414 -0.00410 2.11744 A12 2.10325 -0.00032 0.00000 0.00261 0.00266 2.10590 A13 2.12340 0.00005 0.00000 -0.00123 -0.00131 2.12209 A14 2.04190 -0.00003 0.00000 -0.00011 -0.00007 2.04183 A15 2.11774 -0.00002 0.00000 0.00134 0.00138 2.11912 A16 2.10935 -0.00009 0.00000 -0.00029 -0.00033 2.10902 A17 2.05220 0.00004 0.00000 0.00062 0.00064 2.05284 A18 2.12164 0.00005 0.00000 -0.00034 -0.00032 2.12132 A19 2.22620 -0.00015 0.00000 0.01886 0.01868 2.24488 A20 1.70734 0.00142 0.00000 -0.01764 -0.01770 1.68964 A21 1.74665 0.00025 0.00000 -0.01273 -0.01278 1.73388 A22 2.17694 -0.00013 0.00000 -0.00596 -0.00655 2.17039 A23 2.13586 0.00001 0.00000 -0.00287 -0.00346 2.13240 A24 1.96916 0.00008 0.00000 0.00591 0.00532 1.97448 A25 2.11915 -0.00016 0.00000 0.01115 0.01056 2.12970 A26 1.76012 0.00043 0.00000 -0.04114 -0.04089 1.71923 A27 2.13172 0.00012 0.00000 0.01378 0.01173 2.14345 A28 1.78156 -0.00015 0.00000 0.01563 0.01581 1.79737 A29 1.93855 0.00008 0.00000 0.00909 0.00853 1.94707 A30 1.56763 -0.00039 0.00000 -0.04750 -0.04731 1.52032 D1 -0.01611 0.00001 0.00000 -0.00580 -0.00579 -0.02191 D2 3.13066 0.00009 0.00000 0.00209 0.00206 3.13272 D3 3.13004 -0.00005 0.00000 -0.00797 -0.00795 3.12209 D4 -0.00637 0.00002 0.00000 -0.00008 -0.00009 -0.00646 D5 0.00248 -0.00006 0.00000 -0.00972 -0.00969 -0.00721 D6 -3.13728 -0.00006 0.00000 -0.00929 -0.00927 3.13663 D7 3.13969 0.00000 0.00000 -0.00764 -0.00762 3.13207 D8 -0.00006 0.00000 0.00000 -0.00721 -0.00721 -0.00727 D9 0.00552 0.00013 0.00000 0.02985 0.02988 0.03540 D10 3.04133 0.00007 0.00000 0.00161 0.00148 3.04282 D11 -3.14103 0.00006 0.00000 0.02229 0.02234 -3.11868 D12 -0.10521 0.00000 0.00000 -0.00595 -0.00605 -0.11126 D13 0.01744 -0.00022 0.00000 -0.03792 -0.03795 -0.02050 D14 3.03408 -0.00018 0.00000 -0.04879 -0.04878 2.98530 D15 -3.01718 -0.00018 0.00000 -0.01025 -0.01035 -3.02753 D16 -0.00054 -0.00013 0.00000 -0.02111 -0.02118 -0.02172 D17 2.98993 -0.00087 0.00000 -0.09593 -0.09592 2.89401 D18 -0.09479 0.00003 0.00000 -0.02803 -0.02808 -0.12287 D19 -0.26124 -0.00092 0.00000 -0.12433 -0.12428 -0.38552 D20 2.93721 -0.00002 0.00000 -0.05643 -0.05644 2.88078 D21 -0.03135 0.00018 0.00000 0.02429 0.02425 -0.00711 D22 3.12827 0.00014 0.00000 0.02462 0.02460 -3.13031 D23 -3.04937 0.00009 0.00000 0.03555 0.03551 -3.01386 D24 0.11025 0.00005 0.00000 0.03588 0.03587 0.14612 D25 -3.10600 -0.00011 0.00000 0.07105 0.07122 -3.03479 D26 -1.15979 -0.00005 0.00000 0.06551 0.06559 -1.09420 D27 0.52784 -0.00022 0.00000 -0.01527 -0.01553 0.51231 D28 -0.09302 -0.00004 0.00000 0.05968 0.05985 -0.03317 D29 1.85319 0.00002 0.00000 0.05414 0.05423 1.90742 D30 -2.74236 -0.00015 0.00000 -0.02664 -0.02690 -2.76926 D31 0.02185 -0.00004 0.00000 -0.00019 -0.00018 0.02167 D32 -3.12165 -0.00004 0.00000 -0.00064 -0.00061 -3.12227 D33 -3.13856 0.00001 0.00000 -0.00055 -0.00057 -3.13913 D34 0.00113 0.00000 0.00000 -0.00100 -0.00100 0.00013 D35 0.89236 -0.00013 0.00000 -0.00504 -0.00438 0.88798 D36 3.08652 -0.00019 0.00000 -0.00326 -0.00325 3.08327 D37 -1.25011 -0.00021 0.00000 -0.00353 -0.00437 -1.25448 D38 -3.11342 0.00029 0.00000 0.00468 0.00546 -3.10796 D39 -0.91926 0.00023 0.00000 0.00647 0.00659 -0.91267 D40 1.02730 0.00021 0.00000 0.00620 0.00547 1.03277 Item Value Threshold Converged? Maximum Force 0.009671 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.211731 0.001800 NO RMS Displacement 0.071313 0.001200 NO Predicted change in Energy=-1.015240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.098989 0.794912 -0.062781 2 6 0 1.910876 1.813642 0.305136 3 6 0 3.185180 1.574467 0.976136 4 6 0 3.592363 0.190457 1.205680 5 6 0 2.679636 -0.863941 0.769254 6 6 0 1.494523 -0.577255 0.180641 7 1 0 4.884589 2.550382 1.910547 8 1 0 0.140685 0.970115 -0.546854 9 1 0 1.635240 2.853137 0.123413 10 1 0 2.987473 -1.892258 0.954695 11 1 0 0.806176 -1.364114 -0.128583 12 1 0 5.194993 -1.138409 1.743712 13 8 0 5.456816 2.021819 -0.169273 14 16 0 6.074982 0.708909 -0.127816 15 8 0 7.388262 0.355198 0.308485 16 6 0 4.040351 2.609473 1.234802 17 6 0 4.848116 -0.116593 1.661894 18 1 0 3.864392 3.610552 0.860227 19 1 0 5.424038 0.551964 2.294022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353638 0.000000 3 C 2.457488 1.459895 0.000000 4 C 2.862041 2.504617 1.460813 0.000000 5 C 2.437729 2.824154 2.498842 1.461265 0.000000 6 C 1.448635 2.430070 2.849744 2.457849 1.353938 7 H 4.615893 3.458771 2.171065 2.781354 4.221608 8 H 1.087827 2.137990 3.457411 3.948838 3.397377 9 H 2.135071 1.090664 2.182761 3.477283 3.914657 10 H 3.438388 3.913397 3.472424 2.183251 1.089306 11 H 2.179784 3.392139 3.938949 3.458292 2.136852 12 H 4.876310 4.644301 3.462401 2.150299 2.711443 13 O 4.528499 3.583586 2.583102 2.953061 4.113536 14 S 4.977161 4.329856 3.212298 2.865379 3.847982 15 O 6.315548 5.668229 4.426994 3.903965 4.885670 16 C 3.691608 2.456071 1.367283 2.460321 3.759373 17 C 4.226263 3.767489 2.468867 1.370885 2.461227 18 H 4.053052 2.711685 2.149513 3.448244 4.629580 19 H 4.931490 4.229634 2.791921 2.161066 3.444045 6 7 8 9 10 6 C 0.000000 7 H 4.926179 0.000000 8 H 2.180935 5.571417 0.000000 9 H 3.433754 3.720722 2.495742 0.000000 10 H 2.134782 4.924403 4.307207 5.003832 0.000000 11 H 1.090223 6.009557 2.463017 4.305352 2.492085 12 H 4.056053 3.705586 5.936211 5.588349 2.462515 13 O 4.751568 2.220917 5.432301 3.921887 4.762453 14 S 4.767595 2.993824 5.954805 4.936814 4.179785 15 O 5.968415 3.695107 7.323735 6.274648 4.983531 16 C 4.212806 1.082987 4.590118 2.660660 4.631694 17 C 3.694984 2.678789 5.312194 4.637756 2.667415 18 H 4.859614 1.807742 4.776796 2.466919 5.573044 19 H 4.602456 2.105169 6.013256 4.935780 3.702008 11 12 13 14 15 11 H 0.000000 12 H 4.776834 0.000000 13 O 5.752795 3.703391 0.000000 14 S 5.661955 2.773009 1.451751 0.000000 15 O 6.816958 3.016814 2.595450 1.428347 0.000000 16 C 5.301707 3.954594 2.079216 3.099773 4.141054 17 C 4.593407 1.082186 2.880364 2.321576 2.916616 18 H 5.922645 5.010357 2.473814 3.779215 4.829017 19 H 5.555629 1.792390 2.868688 2.512699 2.799866 16 17 18 19 16 C 0.000000 17 C 2.875122 0.000000 18 H 1.083248 3.937256 0.000000 19 H 2.696272 1.085468 3.720648 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 -2.996037 0.262372 -0.598751 2 6 0 -2.121393 1.193761 -0.151704 3 6 0 -0.879114 0.820034 0.517895 4 6 0 -0.574098 -0.601716 0.657769 5 6 0 -1.550601 -1.556829 0.138638 6 6 0 -2.702057 -1.147694 -0.444376 7 1 0 0.867662 1.607646 1.538662 8 1 0 -3.930949 0.537405 -1.082139 9 1 0 -2.320207 2.260079 -0.265664 10 1 0 -1.318953 -2.614563 0.257487 11 1 0 -3.438270 -1.861052 -0.815453 12 1 0 0.921618 -2.074344 1.124657 13 8 0 1.438283 1.180500 -0.564766 14 16 0 1.962053 -0.172878 -0.604938 15 8 0 3.239347 -0.647612 -0.176778 16 6 0 0.041781 1.771874 0.857626 17 6 0 0.648736 -1.027256 1.108231 18 1 0 -0.056883 2.805812 0.549952 19 1 0 1.258790 -0.445308 1.791905 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0072638 0.6984265 0.5983251 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8548561509 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999621 -0.025157 -0.001123 0.011147 Ang= -3.16 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) = -0.359570662090E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249103 -0.000905170 -0.000095240 2 6 0.000913780 0.000241851 0.000800723 3 6 -0.003548582 -0.003815414 0.000117079 4 6 -0.002974873 0.001168880 -0.001399305 5 6 0.000729671 0.000363365 0.000550788 6 6 -0.000523683 0.000612696 -0.000341725 7 1 0.000101303 -0.000280338 0.000624495 8 1 0.000045479 -0.000009575 0.000001465 9 1 0.000003080 -0.000024900 -0.000006852 10 1 -0.000036475 0.000027339 0.000054243 11 1 0.000005569 0.000012342 0.000010228 12 1 -0.000341903 -0.000654286 0.000613377 13 8 -0.001037655 0.002938085 0.000216573 14 16 0.001824141 -0.001985149 -0.000926700 15 8 0.000607703 -0.000137583 0.000083705 16 6 0.003306955 0.002475443 -0.002030979 17 6 0.001813381 -0.000819678 0.000631693 18 1 -0.000793836 0.000754582 0.000615197 19 1 0.000155049 0.000037511 0.000481233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003815414 RMS 0.001260511 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 0.003718354 RMS 0.000809563 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05995 0.00479 0.00734 0.00854 0.01082 Eigenvalues --- 0.01614 0.01840 0.02226 0.02311 0.02505 Eigenvalues --- 0.02720 0.02968 0.03038 0.03947 0.04190 Eigenvalues --- 0.04660 0.06266 0.08081 0.08518 0.08614 Eigenvalues --- 0.10358 0.10656 0.10935 0.11075 0.11111 Eigenvalues --- 0.11147 0.11301 0.14667 0.14785 0.15423 Eigenvalues --- 0.16137 0.16663 0.22159 0.25596 0.26187 Eigenvalues --- 0.26453 0.26488 0.27347 0.27558 0.27784 Eigenvalues --- 0.27974 0.38556 0.39319 0.40280 0.43770 Eigenvalues --- 0.46388 0.49980 0.64118 0.64732 0.70057 Eigenvalues --- 0.73518 Eigenvectors required to have negative eigenvalues: R17 D19 D26 A28 D27 1 0.40886 0.34494 -0.30909 -0.28680 -0.25531 D17 A26 D29 A20 R15 1 0.24794 0.21054 -0.20538 0.19279 -0.17392 RFO step: Lambda0=5.095259861D-06 Lambda=-3.25034867D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02088464 RMS(Int)= 0.00015050 Iteration 2 RMS(Cart)= 0.00022343 RMS(Int)= 0.00004712 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55801 0.00035 0.00000 0.00132 0.00131 2.55932 R2 2.73752 -0.00082 0.00000 -0.00170 -0.00171 2.73582 R3 2.05570 -0.00004 0.00000 -0.00035 -0.00035 2.05535 R4 2.75880 -0.00073 0.00000 -0.00282 -0.00282 2.75598 R5 2.06106 -0.00002 0.00000 -0.00003 -0.00003 2.06102 R6 2.76054 -0.00060 0.00000 -0.00404 -0.00403 2.75651 R7 2.58379 0.00372 0.00000 0.00753 0.00753 2.59132 R8 2.76139 -0.00048 0.00000 -0.00016 -0.00015 2.76124 R9 2.59060 0.00327 0.00000 0.00260 0.00260 2.59319 R10 2.55857 0.00038 0.00000 0.00077 0.00077 2.55934 R11 2.05849 -0.00003 0.00000 -0.00004 -0.00004 2.05845 R12 2.06022 -0.00002 0.00000 -0.00009 -0.00009 2.06013 R13 2.04655 0.00048 0.00000 0.00197 0.00197 2.04852 R14 2.04504 0.00055 0.00000 0.00058 0.00058 2.04562 R15 2.74341 0.00309 0.00000 0.00516 0.00516 2.74857 R16 2.69918 0.00062 0.00000 -0.00074 -0.00074 2.69844 R17 4.38714 0.00151 0.00000 0.03813 0.03813 4.42527 R18 2.04704 0.00061 0.00000 0.00128 0.00128 2.04832 R19 2.05124 0.00039 0.00000 -0.00069 -0.00069 2.05055 A1 2.09835 -0.00027 0.00000 -0.00113 -0.00114 2.09721 A2 2.12717 0.00014 0.00000 0.00001 0.00002 2.12718 A3 2.05766 0.00013 0.00000 0.00112 0.00112 2.05879 A4 2.12370 0.00015 0.00000 0.00028 0.00028 2.12398 A5 2.11813 -0.00008 0.00000 -0.00115 -0.00115 2.11698 A6 2.04128 -0.00007 0.00000 0.00088 0.00088 2.04217 A7 2.06093 0.00029 0.00000 0.00182 0.00183 2.06276 A8 2.10468 -0.00069 0.00000 -0.00291 -0.00292 2.10176 A9 2.10961 0.00038 0.00000 0.00045 0.00043 2.11004 A10 2.05172 -0.00035 0.00000 -0.00122 -0.00125 2.05047 A11 2.11744 0.00146 0.00000 0.00807 0.00801 2.12545 A12 2.10590 -0.00106 0.00000 -0.00456 -0.00464 2.10127 A13 2.12209 0.00031 0.00000 0.00074 0.00076 2.12284 A14 2.04183 -0.00015 0.00000 0.00006 0.00005 2.04188 A15 2.11912 -0.00016 0.00000 -0.00086 -0.00087 2.11825 A16 2.10902 -0.00012 0.00000 -0.00039 -0.00039 2.10863 A17 2.05284 0.00006 0.00000 0.00073 0.00073 2.05357 A18 2.12132 0.00006 0.00000 -0.00034 -0.00034 2.12098 A19 2.24488 -0.00023 0.00000 0.00309 0.00309 2.24797 A20 1.68964 -0.00017 0.00000 -0.00337 -0.00337 1.68627 A21 1.73388 0.00023 0.00000 -0.00049 -0.00049 1.73338 A22 2.17039 -0.00043 0.00000 -0.00750 -0.00774 2.16266 A23 2.13240 -0.00001 0.00000 -0.00231 -0.00254 2.12986 A24 1.97448 0.00032 0.00000 0.00581 0.00557 1.98006 A25 2.12970 -0.00089 0.00000 -0.00332 -0.00335 2.12636 A26 1.71923 0.00206 0.00000 0.00778 0.00778 1.72702 A27 2.14345 0.00033 0.00000 0.00365 0.00367 2.14712 A28 1.79737 0.00010 0.00000 0.00324 0.00324 1.80061 A29 1.94707 0.00012 0.00000 0.00168 0.00168 1.94875 A30 1.52032 -0.00113 0.00000 -0.01716 -0.01715 1.50317 D1 -0.02191 0.00006 0.00000 0.00233 0.00232 -0.01959 D2 3.13272 -0.00012 0.00000 0.00095 0.00095 3.13367 D3 3.12209 0.00010 0.00000 0.00132 0.00132 3.12341 D4 -0.00646 -0.00008 0.00000 -0.00005 -0.00005 -0.00651 D5 -0.00721 0.00011 0.00000 0.00055 0.00054 -0.00667 D6 3.13663 -0.00003 0.00000 -0.00286 -0.00286 3.13378 D7 3.13207 0.00006 0.00000 0.00151 0.00150 3.13357 D8 -0.00727 -0.00007 0.00000 -0.00190 -0.00190 -0.00917 D9 0.03540 -0.00021 0.00000 -0.00272 -0.00271 0.03269 D10 3.04282 -0.00034 0.00000 -0.00805 -0.00802 3.03479 D11 -3.11868 -0.00003 0.00000 -0.00142 -0.00142 -3.12010 D12 -0.11126 -0.00016 0.00000 -0.00674 -0.00673 -0.11800 D13 -0.02050 0.00021 0.00000 0.00046 0.00046 -0.02005 D14 2.98530 0.00049 0.00000 0.01912 0.01918 3.00448 D15 -3.02753 0.00043 0.00000 0.00607 0.00606 -3.02146 D16 -0.02172 0.00071 0.00000 0.02473 0.02478 0.00306 D17 2.89401 -0.00022 0.00000 -0.02040 -0.02040 2.87361 D18 -0.12287 0.00103 0.00000 0.02129 0.02127 -0.10161 D19 -0.38552 -0.00037 0.00000 -0.02578 -0.02576 -0.41128 D20 2.88078 0.00088 0.00000 0.01591 0.01591 2.89668 D21 -0.00711 -0.00006 0.00000 0.00228 0.00227 -0.00484 D22 -3.13031 0.00010 0.00000 0.00580 0.00578 -3.12453 D23 -3.01386 -0.00054 0.00000 -0.01728 -0.01721 -3.03107 D24 0.14612 -0.00039 0.00000 -0.01376 -0.01369 0.13243 D25 -3.03479 -0.00072 0.00000 -0.00420 -0.00420 -3.03899 D26 -1.09420 0.00055 0.00000 0.00417 0.00415 -1.09005 D27 0.51231 0.00059 0.00000 -0.01077 -0.01078 0.50153 D28 -0.03317 -0.00037 0.00000 0.01533 0.01535 -0.01782 D29 1.90742 0.00090 0.00000 0.02370 0.02371 1.93112 D30 -2.76926 0.00094 0.00000 0.00877 0.00877 -2.76048 D31 0.02167 -0.00010 0.00000 -0.00287 -0.00285 0.01882 D32 -3.12227 0.00004 0.00000 0.00068 0.00068 -3.12159 D33 -3.13913 -0.00027 0.00000 -0.00654 -0.00651 3.13755 D34 0.00013 -0.00012 0.00000 -0.00299 -0.00298 -0.00285 D35 0.88798 0.00045 0.00000 0.00853 0.00851 0.89649 D36 3.08327 0.00033 0.00000 0.00911 0.00912 3.09239 D37 -1.25448 0.00020 0.00000 0.00705 0.00706 -1.24743 D38 -3.10796 0.00022 0.00000 0.01057 0.01055 -3.09741 D39 -0.91267 0.00010 0.00000 0.01115 0.01116 -0.90150 D40 1.03277 -0.00003 0.00000 0.00909 0.00909 1.04186 Item Value Threshold Converged? Maximum Force 0.003718 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.097345 0.001800 NO RMS Displacement 0.020958 0.001200 NO Predicted change in Energy=-1.611609D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086096 0.792731 -0.054032 2 6 0 1.900839 1.811741 0.309332 3 6 0 3.180698 1.572545 0.966360 4 6 0 3.592080 0.191316 1.191571 5 6 0 2.675917 -0.863463 0.763619 6 6 0 1.485436 -0.578284 0.184240 7 1 0 4.881225 2.554378 1.892826 8 1 0 0.123579 0.968289 -0.529122 9 1 0 1.621756 2.851055 0.131993 10 1 0 2.983745 -1.891503 0.950468 11 1 0 0.795154 -1.366231 -0.117646 12 1 0 5.183299 -1.148198 1.735200 13 8 0 5.508329 2.045167 -0.144257 14 16 0 6.115029 0.723497 -0.119288 15 8 0 7.417444 0.345142 0.327496 16 6 0 4.040938 2.612159 1.210405 17 6 0 4.844394 -0.123161 1.656229 18 1 0 3.848091 3.615203 0.847627 19 1 0 5.423629 0.540072 2.290310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354334 0.000000 3 C 2.456963 1.458403 0.000000 4 C 2.862374 2.502882 1.458680 0.000000 5 C 2.437020 2.822027 2.496005 1.461183 0.000000 6 C 1.447733 2.429080 2.848103 2.458648 1.354346 7 H 4.614831 3.455672 2.171205 2.781676 4.221390 8 H 1.087644 2.138473 3.456526 3.949047 3.397194 9 H 2.135002 1.090647 2.181985 3.475499 3.912525 10 H 3.437326 3.911235 3.469678 2.183194 1.089283 11 H 2.179406 3.391807 3.937295 3.458727 2.136978 12 H 4.873976 4.644231 3.464674 2.149839 2.704073 13 O 4.597052 3.643380 2.621966 2.982149 4.160159 14 S 5.029833 4.373487 3.241883 2.892549 3.889146 15 O 6.358606 5.708255 4.456981 3.924755 4.912535 16 C 3.693266 2.456141 1.371266 2.462176 3.760698 17 C 4.229499 3.771272 2.473706 1.372259 2.459084 18 H 4.050673 2.708141 2.152199 3.450629 4.630280 19 H 4.937001 4.236917 2.801711 2.164124 3.442472 6 7 8 9 10 6 C 0.000000 7 H 4.925873 0.000000 8 H 2.180695 5.569265 0.000000 9 H 3.432445 3.716543 2.495278 0.000000 10 H 2.134615 4.924868 4.306757 5.001677 0.000000 11 H 1.090176 6.009089 2.463800 4.304775 2.491327 12 H 4.050244 3.718221 5.933586 5.590070 2.450785 13 O 4.813946 2.191406 5.504845 3.978846 4.803053 14 S 4.818703 2.987139 6.010438 4.977866 4.217527 15 O 6.005161 3.709905 7.370385 6.317264 5.004833 16 C 4.214563 1.084029 4.590639 2.659415 4.633378 17 C 3.695469 2.688225 5.315367 4.642699 2.662170 18 H 4.858760 1.812500 4.772167 2.460207 5.575076 19 H 4.603870 2.123588 6.018563 4.945019 3.696048 11 12 13 14 15 11 H 0.000000 12 H 4.768270 0.000000 13 O 5.818278 3.719621 0.000000 14 S 5.715595 2.794725 1.454483 0.000000 15 O 6.854317 3.033661 2.599492 1.427954 0.000000 16 C 5.303435 3.964931 2.076011 3.104348 4.161693 17 C 4.592189 1.082494 2.895549 2.341752 2.933501 18 H 5.921727 5.025988 2.491031 3.799460 4.868688 19 H 5.554730 1.793366 2.863494 2.513531 2.804627 16 17 18 19 16 C 0.000000 17 C 2.885529 0.000000 18 H 1.083926 3.952445 0.000000 19 H 2.715064 1.085104 3.744340 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020023 0.266031 -0.590275 2 6 0 -2.140343 1.194785 -0.145527 3 6 0 -0.892532 0.817223 0.508196 4 6 0 -0.585674 -0.602758 0.639496 5 6 0 -1.567961 -1.555158 0.126561 6 6 0 -2.724662 -1.143824 -0.445367 7 1 0 0.858137 1.604782 1.522611 8 1 0 -3.959077 0.544336 -1.063236 9 1 0 -2.340725 2.261584 -0.251813 10 1 0 -1.338264 -2.613508 0.243481 11 1 0 -3.464630 -1.856109 -0.810855 12 1 0 0.895311 -2.089790 1.105574 13 8 0 1.481854 1.195140 -0.537833 14 16 0 1.991228 -0.165829 -0.599662 15 8 0 3.255121 -0.668747 -0.165265 16 6 0 0.036056 1.771514 0.835952 17 6 0 0.632552 -1.039717 1.095662 18 1 0 -0.077753 2.808924 0.543168 19 1 0 1.247081 -0.466673 1.782265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0162896 0.6884003 0.5885989 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.1556592736 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002015 0.001527 0.000946 Ang= -0.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368196243898E-02 A.U. after 16 cycles NFock= 15 Conv=0.27D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034898 0.000089839 -0.000003523 2 6 -0.000103381 -0.000055044 -0.000138911 3 6 0.001042831 0.000242073 -0.000907531 4 6 -0.000578645 -0.000323618 0.000646954 5 6 0.000093328 0.000026267 -0.000114020 6 6 -0.000034523 -0.000044529 0.000093735 7 1 0.000048145 0.000110549 0.000055961 8 1 -0.000013168 -0.000000322 0.000011577 9 1 -0.000017724 0.000002874 0.000022285 10 1 0.000044773 -0.000008069 -0.000109557 11 1 0.000011912 -0.000000863 -0.000032263 12 1 -0.000218817 -0.000196933 0.000442756 13 8 -0.000760310 -0.000153864 -0.000273124 14 16 -0.000004163 0.000142944 0.000045657 15 8 0.000038154 0.000070143 -0.000054076 16 6 -0.000080286 -0.000218605 0.000808029 17 6 0.000465219 0.000345657 -0.000662616 18 1 0.000216723 -0.000066004 -0.000039505 19 1 -0.000184967 0.000037504 0.000208172 ------------------------------------------------------------------- Cartesian Forces: Max 0.001042831 RMS 0.000311853 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 0.002676828 RMS 0.000529354 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06113 0.00291 0.00508 0.00800 0.00915 Eigenvalues --- 0.01140 0.01849 0.02215 0.02314 0.02491 Eigenvalues --- 0.02783 0.03002 0.03052 0.03613 0.04192 Eigenvalues --- 0.04787 0.06329 0.08047 0.08470 0.08636 Eigenvalues --- 0.10366 0.10630 0.10935 0.11068 0.11143 Eigenvalues --- 0.11284 0.12874 0.14636 0.14783 0.15422 Eigenvalues --- 0.16568 0.17152 0.22774 0.25599 0.26188 Eigenvalues --- 0.26467 0.26500 0.27371 0.27580 0.27790 Eigenvalues --- 0.27974 0.38553 0.39547 0.40340 0.43763 Eigenvalues --- 0.46480 0.49998 0.64123 0.64930 0.70087 Eigenvalues --- 0.73620 Eigenvectors required to have negative eigenvalues: D19 D17 D26 A28 D29 1 -0.44131 -0.32820 0.31355 0.29270 0.26815 R17 A26 A20 D27 R15 1 -0.26628 -0.22797 -0.19953 0.19428 0.17126 RFO step: Lambda0=5.143397375D-05 Lambda=-1.61786161D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01985177 RMS(Int)= 0.00019462 Iteration 2 RMS(Cart)= 0.00039819 RMS(Int)= 0.00005432 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00005432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55932 0.00012 0.00000 -0.00044 -0.00045 2.55887 R2 2.73582 0.00027 0.00000 0.00134 0.00134 2.73716 R3 2.05535 0.00001 0.00000 -0.00006 -0.00006 2.05529 R4 2.75598 0.00008 0.00000 0.00035 0.00035 2.75633 R5 2.06102 0.00000 0.00000 -0.00012 -0.00012 2.06090 R6 2.75651 -0.00046 0.00000 0.00291 0.00291 2.75942 R7 2.59132 0.00013 0.00000 -0.00074 -0.00074 2.59058 R8 2.76124 -0.00020 0.00000 0.00079 0.00079 2.76203 R9 2.59319 -0.00076 0.00000 -0.00533 -0.00533 2.58786 R10 2.55934 0.00006 0.00000 -0.00078 -0.00078 2.55856 R11 2.05845 0.00000 0.00000 -0.00028 -0.00028 2.05817 R12 2.06013 0.00000 0.00000 -0.00017 -0.00017 2.05996 R13 2.04852 0.00007 0.00000 0.00007 0.00007 2.04859 R14 2.04562 0.00015 0.00000 -0.00248 -0.00248 2.04314 R15 2.74857 0.00018 0.00000 -0.00461 -0.00461 2.74397 R16 2.69844 0.00000 0.00000 -0.00422 -0.00422 2.69422 R17 4.42527 -0.00016 0.00000 0.06115 0.06115 4.48642 R18 2.04832 -0.00009 0.00000 -0.00061 -0.00061 2.04772 R19 2.05055 0.00005 0.00000 -0.00242 -0.00242 2.04813 A1 2.09721 0.00012 0.00000 0.00098 0.00097 2.09819 A2 2.12718 -0.00006 0.00000 -0.00018 -0.00018 2.12701 A3 2.05879 -0.00006 0.00000 -0.00080 -0.00080 2.05799 A4 2.12398 -0.00015 0.00000 -0.00005 -0.00005 2.12393 A5 2.11698 0.00007 0.00000 0.00001 0.00000 2.11699 A6 2.04217 0.00008 0.00000 0.00002 0.00002 2.04219 A7 2.06276 -0.00019 0.00000 -0.00132 -0.00133 2.06143 A8 2.10176 0.00084 0.00000 0.00296 0.00295 2.10471 A9 2.11004 -0.00062 0.00000 -0.00077 -0.00078 2.10926 A10 2.05047 0.00064 0.00000 0.00143 0.00141 2.05188 A11 2.12545 -0.00224 0.00000 -0.00474 -0.00477 2.12068 A12 2.10127 0.00156 0.00000 0.00459 0.00457 2.10583 A13 2.12284 -0.00041 0.00000 -0.00121 -0.00121 2.12163 A14 2.04188 0.00021 0.00000 0.00001 0.00001 2.04189 A15 2.11825 0.00020 0.00000 0.00124 0.00124 2.11949 A16 2.10863 -0.00002 0.00000 0.00031 0.00031 2.10894 A17 2.05357 0.00001 0.00000 -0.00059 -0.00059 2.05298 A18 2.12098 0.00001 0.00000 0.00028 0.00028 2.12127 A19 2.24797 0.00044 0.00000 0.01427 0.01427 2.26224 A20 1.68627 -0.00065 0.00000 -0.00196 -0.00196 1.68431 A21 1.73338 0.00036 0.00000 0.00055 0.00055 1.73393 A22 2.16266 0.00005 0.00000 -0.00326 -0.00331 2.15934 A23 2.12986 0.00014 0.00000 0.00105 0.00100 2.13086 A24 1.98006 -0.00017 0.00000 -0.00052 -0.00058 1.97947 A25 2.12636 0.00078 0.00000 0.00755 0.00743 2.13379 A26 1.72702 -0.00268 0.00000 -0.02723 -0.02722 1.69980 A27 2.14712 -0.00055 0.00000 -0.00060 -0.00098 2.14614 A28 1.80061 0.00128 0.00000 0.00718 0.00723 1.80783 A29 1.94875 -0.00011 0.00000 0.00502 0.00492 1.95367 A30 1.50317 0.00126 0.00000 -0.01083 -0.01088 1.49229 D1 -0.01959 -0.00004 0.00000 0.00068 0.00069 -0.01890 D2 3.13367 0.00006 0.00000 0.00329 0.00330 3.13697 D3 3.12341 -0.00004 0.00000 -0.00031 -0.00030 3.12311 D4 -0.00651 0.00006 0.00000 0.00230 0.00230 -0.00421 D5 -0.00667 -0.00003 0.00000 0.00172 0.00172 -0.00495 D6 3.13378 0.00007 0.00000 0.00228 0.00227 3.13605 D7 3.13357 -0.00003 0.00000 0.00267 0.00268 3.13624 D8 -0.00917 0.00008 0.00000 0.00323 0.00323 -0.00594 D9 0.03269 0.00003 0.00000 -0.00524 -0.00524 0.02744 D10 3.03479 0.00022 0.00000 0.00163 0.00162 3.03642 D11 -3.12010 -0.00006 0.00000 -0.00775 -0.00774 -3.12785 D12 -0.11800 0.00013 0.00000 -0.00088 -0.00088 -0.11887 D13 -0.02005 0.00002 0.00000 0.00718 0.00718 -0.01286 D14 3.00448 -0.00021 0.00000 0.01993 0.01990 3.02438 D15 -3.02146 -0.00028 0.00000 -0.00003 -0.00001 -3.02148 D16 0.00306 -0.00051 0.00000 0.01272 0.01270 0.01576 D17 2.87361 -0.00014 0.00000 -0.01605 -0.01604 2.85757 D18 -0.10161 -0.00026 0.00000 0.00521 0.00520 -0.09640 D19 -0.41128 0.00008 0.00000 -0.00902 -0.00902 -0.42030 D20 2.89668 -0.00003 0.00000 0.01223 0.01223 2.90891 D21 -0.00484 -0.00009 0.00000 -0.00506 -0.00505 -0.00989 D22 -3.12453 -0.00020 0.00000 -0.00686 -0.00685 -3.13138 D23 -3.03107 0.00040 0.00000 -0.01697 -0.01700 -3.04807 D24 0.13243 0.00030 0.00000 -0.01877 -0.01880 0.11363 D25 -3.03899 0.00015 0.00000 -0.01093 -0.01089 -3.04988 D26 -1.09005 0.00011 0.00000 -0.01872 -0.01876 -1.10880 D27 0.50153 -0.00021 0.00000 -0.04967 -0.04967 0.45186 D28 -0.01782 -0.00016 0.00000 0.00195 0.00198 -0.01584 D29 1.93112 -0.00020 0.00000 -0.00584 -0.00588 1.92524 D30 -2.76048 -0.00052 0.00000 -0.03679 -0.03680 -2.79728 D31 0.01882 0.00010 0.00000 0.00058 0.00057 0.01938 D32 -3.12159 -0.00001 0.00000 -0.00001 -0.00001 -3.12160 D33 3.13755 0.00020 0.00000 0.00244 0.00243 3.13998 D34 -0.00285 0.00010 0.00000 0.00186 0.00185 -0.00100 D35 0.89649 -0.00077 0.00000 -0.00696 -0.00684 0.88965 D36 3.09239 -0.00053 0.00000 -0.00708 -0.00706 3.08533 D37 -1.24743 -0.00034 0.00000 -0.00422 -0.00436 -1.25179 D38 -3.09741 -0.00040 0.00000 0.00765 0.00777 -3.08963 D39 -0.90150 -0.00016 0.00000 0.00753 0.00756 -0.89395 D40 1.04186 0.00003 0.00000 0.01039 0.01026 1.05212 Item Value Threshold Converged? Maximum Force 0.002677 0.000450 NO RMS Force 0.000529 0.000300 NO Maximum Displacement 0.083540 0.001800 NO RMS Displacement 0.019918 0.001200 NO Predicted change in Energy=-5.625471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095141 0.794580 -0.059236 2 6 0 1.909327 1.812343 0.307971 3 6 0 3.187835 1.571179 0.967314 4 6 0 3.593879 0.187292 1.195854 5 6 0 2.679279 -0.866544 0.760869 6 6 0 1.492085 -0.578179 0.177303 7 1 0 4.878332 2.545384 1.914774 8 1 0 0.133645 0.971686 -0.535740 9 1 0 1.629944 2.852150 0.134426 10 1 0 2.986937 -1.895021 0.944716 11 1 0 0.802099 -1.364052 -0.130283 12 1 0 5.179095 -1.143615 1.779408 13 8 0 5.473038 2.031790 -0.180652 14 16 0 6.099864 0.722674 -0.138933 15 8 0 7.406867 0.353957 0.295197 16 6 0 4.049521 2.607312 1.218761 17 6 0 4.835272 -0.123038 1.683700 18 1 0 3.858630 3.613564 0.864899 19 1 0 5.416890 0.558993 2.292986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354098 0.000000 3 C 2.456884 1.458587 0.000000 4 C 2.861423 2.503366 1.460221 0.000000 5 C 2.437499 2.823894 2.498749 1.461601 0.000000 6 C 1.448441 2.430177 2.849460 2.457830 1.353932 7 H 4.612435 3.454584 2.168994 2.779795 4.220022 8 H 1.087611 2.138130 3.456391 3.948026 3.397137 9 H 2.134739 1.090583 2.182112 3.476369 3.914361 10 H 3.438134 3.912957 3.472091 2.183455 1.089136 11 H 2.179590 3.392271 3.938532 3.458228 2.136695 12 H 4.880153 4.646955 3.463340 2.150525 2.713535 13 O 4.550979 3.603740 2.598488 2.971225 4.134234 14 S 5.005874 4.352895 3.228568 2.889334 3.877585 15 O 6.337007 5.687705 4.442251 3.921458 4.904749 16 C 3.694270 2.458036 1.370875 2.462647 3.762301 17 C 4.227106 3.768220 2.469338 1.369436 2.460229 18 H 4.054327 2.711890 2.152159 3.452385 4.633903 19 H 4.926050 4.220683 2.783992 2.159914 3.445875 6 7 8 9 10 6 C 0.000000 7 H 4.923628 0.000000 8 H 2.180796 5.567189 0.000000 9 H 3.433365 3.716957 2.494830 0.000000 10 H 2.134849 4.922964 4.307091 5.003362 0.000000 11 H 1.090085 6.006797 2.463107 4.304852 2.492201 12 H 4.059618 3.703714 5.940621 5.591831 2.463103 13 O 4.773683 2.237915 5.455183 3.942288 4.781945 14 S 4.798317 3.005349 5.984583 4.958788 4.209149 15 O 5.988941 3.717374 7.346550 6.296003 5.001555 16 C 4.215740 1.084065 4.592127 2.662720 4.634133 17 C 3.695035 2.678754 5.313156 4.639625 2.665026 18 H 4.862513 1.811915 4.776696 2.465844 5.577699 19 H 4.601453 2.092567 6.007053 4.925333 3.707383 11 12 13 14 15 11 H 0.000000 12 H 4.780544 0.000000 13 O 5.775114 3.743185 0.000000 14 S 5.693928 2.830350 1.452045 0.000000 15 O 6.837802 3.067339 2.604083 1.425720 0.000000 16 C 5.304469 3.957236 2.077494 3.098241 4.147571 17 C 4.593161 1.081181 2.919904 2.374113 2.961176 18 H 5.925321 5.021026 2.490281 3.793158 4.851760 19 H 5.555774 1.794209 2.879439 2.531299 2.827226 16 17 18 19 16 C 0.000000 17 C 2.878955 0.000000 18 H 1.083605 3.947969 0.000000 19 H 2.686869 1.083825 3.714567 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.004089 0.272570 -0.598523 2 6 0 -2.125919 1.197692 -0.144048 3 6 0 -0.882557 0.814995 0.515548 4 6 0 -0.583226 -0.608153 0.647066 5 6 0 -1.562716 -1.556770 0.120755 6 6 0 -2.713191 -1.139419 -0.458346 7 1 0 0.853985 1.589538 1.559118 8 1 0 -3.939873 0.554728 -1.075590 9 1 0 -2.325157 2.265226 -0.244286 10 1 0 -1.334677 -2.615881 0.232550 11 1 0 -3.451898 -1.847462 -0.834210 12 1 0 0.888248 -2.091904 1.155006 13 8 0 1.453829 1.187351 -0.559065 14 16 0 1.982692 -0.164184 -0.604815 15 8 0 3.249937 -0.659442 -0.178804 16 6 0 0.046756 1.763303 0.856706 17 6 0 0.621714 -1.044391 1.129943 18 1 0 -0.062880 2.804044 0.575569 19 1 0 1.238439 -0.453581 1.797228 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9997666 0.6919296 0.5936064 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2854623395 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001090 -0.000211 0.000157 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.363815103327E-02 A.U. after 15 cycles NFock= 14 Conv=0.80D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053072 0.000174151 0.000084360 2 6 -0.000200616 -0.000067577 -0.000345596 3 6 0.000671387 0.000797145 -0.000529028 4 6 -0.000816667 -0.000210454 0.001759532 5 6 0.000024548 0.000083156 -0.000307748 6 6 0.000087576 -0.000100859 -0.000009717 7 1 0.000897716 -0.000199843 -0.001441133 8 1 -0.000027241 -0.000007823 0.000006050 9 1 0.000079628 0.000016872 -0.000105254 10 1 0.000002671 -0.000011354 -0.000001839 11 1 -0.000001635 -0.000001464 -0.000029684 12 1 -0.000151553 -0.000393632 0.000263416 13 8 0.001013249 -0.000455789 0.000465138 14 16 -0.000659111 0.000352175 -0.000651289 15 8 0.000486142 0.000133107 0.000226452 16 6 -0.002634922 -0.000196643 0.001756056 17 6 0.000574316 0.000292795 -0.001416417 18 1 0.000285127 -0.000086512 -0.000335625 19 1 0.000316312 -0.000117450 0.000612325 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634922 RMS 0.000656993 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 0.002516451 RMS 0.000602082 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06570 0.00501 0.00719 0.00839 0.01087 Eigenvalues --- 0.01546 0.01856 0.02209 0.02308 0.02415 Eigenvalues --- 0.02777 0.03000 0.03050 0.03758 0.04281 Eigenvalues --- 0.04797 0.06384 0.07949 0.08453 0.08680 Eigenvalues --- 0.10370 0.10600 0.10935 0.11062 0.11140 Eigenvalues --- 0.11285 0.13375 0.14634 0.14784 0.15431 Eigenvalues --- 0.16599 0.17660 0.23235 0.25606 0.26190 Eigenvalues --- 0.26477 0.26520 0.27373 0.27582 0.27800 Eigenvalues --- 0.27974 0.38580 0.39673 0.40388 0.43786 Eigenvalues --- 0.46483 0.49998 0.64126 0.65113 0.70090 Eigenvalues --- 0.73630 Eigenvectors required to have negative eigenvalues: R17 D19 D26 D27 A28 1 -0.47987 -0.33167 0.29121 0.28901 0.24593 D17 D29 D30 R15 A20 1 -0.23224 0.20839 0.20618 0.17294 -0.17162 RFO step: Lambda0=6.924752925D-05 Lambda=-2.32861314D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01054511 RMS(Int)= 0.00009862 Iteration 2 RMS(Cart)= 0.00014104 RMS(Int)= 0.00004247 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55887 -0.00030 0.00000 -0.00001 -0.00002 2.55886 R2 2.73716 -0.00011 0.00000 -0.00055 -0.00056 2.73660 R3 2.05529 0.00002 0.00000 0.00012 0.00012 2.05541 R4 2.75633 0.00024 0.00000 0.00053 0.00053 2.75685 R5 2.06090 0.00001 0.00000 0.00011 0.00011 2.06101 R6 2.75942 0.00090 0.00000 -0.00086 -0.00085 2.75857 R7 2.59058 -0.00128 0.00000 -0.00116 -0.00116 2.58942 R8 2.76203 0.00018 0.00000 -0.00068 -0.00067 2.76135 R9 2.58786 0.00130 0.00000 0.00368 0.00368 2.59153 R10 2.55856 -0.00006 0.00000 0.00042 0.00042 2.55899 R11 2.05817 0.00001 0.00000 0.00022 0.00022 2.05839 R12 2.05996 0.00001 0.00000 0.00015 0.00015 2.06011 R13 2.04859 -0.00023 0.00000 -0.00028 -0.00028 2.04830 R14 2.04314 0.00035 0.00000 0.00214 0.00214 2.04528 R15 2.74397 -0.00086 0.00000 0.00254 0.00254 2.74651 R16 2.69422 0.00048 0.00000 0.00348 0.00348 2.69770 R17 4.48642 0.00043 0.00000 -0.04839 -0.04839 4.43804 R18 2.04772 -0.00002 0.00000 0.00031 0.00031 2.04803 R19 2.04813 0.00044 0.00000 0.00208 0.00208 2.05021 A1 2.09819 -0.00008 0.00000 -0.00047 -0.00047 2.09771 A2 2.12701 0.00005 0.00000 0.00016 0.00016 2.12717 A3 2.05799 0.00003 0.00000 0.00031 0.00031 2.05830 A4 2.12393 0.00013 0.00000 0.00006 0.00006 2.12399 A5 2.11699 -0.00003 0.00000 0.00023 0.00023 2.11721 A6 2.04219 -0.00010 0.00000 -0.00026 -0.00026 2.04193 A7 2.06143 0.00015 0.00000 0.00049 0.00050 2.06193 A8 2.10471 -0.00087 0.00000 -0.00166 -0.00167 2.10304 A9 2.10926 0.00070 0.00000 0.00118 0.00118 2.11043 A10 2.05188 -0.00073 0.00000 -0.00078 -0.00079 2.05109 A11 2.12068 0.00218 0.00000 0.00185 0.00181 2.12249 A12 2.10583 -0.00146 0.00000 -0.00241 -0.00245 2.10339 A13 2.12163 0.00045 0.00000 0.00079 0.00080 2.12243 A14 2.04189 -0.00022 0.00000 0.00006 0.00005 2.04194 A15 2.11949 -0.00023 0.00000 -0.00085 -0.00085 2.11863 A16 2.10894 0.00008 0.00000 -0.00011 -0.00011 2.10883 A17 2.05298 -0.00005 0.00000 0.00023 0.00023 2.05321 A18 2.12127 -0.00003 0.00000 -0.00012 -0.00012 2.12114 A19 2.26224 -0.00061 0.00000 -0.01241 -0.01241 2.24983 A20 1.68431 0.00014 0.00000 0.00220 0.00220 1.68651 A21 1.73393 -0.00003 0.00000 0.00068 0.00068 1.73461 A22 2.15934 0.00049 0.00000 0.00471 0.00459 2.16393 A23 2.13086 -0.00003 0.00000 0.00056 0.00045 2.13131 A24 1.97947 -0.00019 0.00000 -0.00105 -0.00116 1.97831 A25 2.13379 -0.00099 0.00000 -0.00535 -0.00546 2.12833 A26 1.69980 0.00252 0.00000 0.01739 0.01740 1.71719 A27 2.14614 0.00064 0.00000 0.00065 0.00039 2.14653 A28 1.80783 -0.00067 0.00000 -0.00240 -0.00237 1.80547 A29 1.95367 0.00000 0.00000 -0.00481 -0.00491 1.94877 A30 1.49229 -0.00092 0.00000 0.01289 0.01286 1.50515 D1 -0.01890 -0.00003 0.00000 -0.00077 -0.00077 -0.01966 D2 3.13697 -0.00016 0.00000 -0.00327 -0.00328 3.13370 D3 3.12311 0.00005 0.00000 0.00051 0.00051 3.12362 D4 -0.00421 -0.00009 0.00000 -0.00200 -0.00200 -0.00621 D5 -0.00495 0.00009 0.00000 0.00027 0.00027 -0.00468 D6 3.13605 0.00005 0.00000 0.00116 0.00115 3.13720 D7 3.13624 0.00001 0.00000 -0.00095 -0.00095 3.13529 D8 -0.00594 -0.00002 0.00000 -0.00007 -0.00007 -0.00601 D9 0.02744 -0.00009 0.00000 0.00065 0.00064 0.02808 D10 3.03642 -0.00019 0.00000 0.00078 0.00078 3.03719 D11 -3.12785 0.00004 0.00000 0.00305 0.00305 -3.12479 D12 -0.11887 -0.00006 0.00000 0.00319 0.00319 -0.11568 D13 -0.01286 0.00016 0.00000 -0.00002 -0.00002 -0.01288 D14 3.02438 -0.00001 0.00000 -0.01470 -0.01472 3.00966 D15 -3.02148 0.00038 0.00000 0.00007 0.00007 -3.02140 D16 0.01576 0.00022 0.00000 -0.01462 -0.01463 0.00113 D17 2.85757 0.00150 0.00000 0.02515 0.02516 2.88273 D18 -0.09640 -0.00032 0.00000 -0.00378 -0.00379 -0.10019 D19 -0.42030 0.00135 0.00000 0.02523 0.02523 -0.39506 D20 2.90891 -0.00047 0.00000 -0.00370 -0.00371 2.90520 D21 -0.00989 -0.00011 0.00000 -0.00047 -0.00047 -0.01037 D22 -3.13138 -0.00004 0.00000 -0.00058 -0.00057 -3.13196 D23 -3.04807 -0.00017 0.00000 0.01381 0.01380 -3.03427 D24 0.11363 -0.00011 0.00000 0.01371 0.01370 0.12732 D25 -3.04988 -0.00043 0.00000 0.00268 0.00271 -3.04717 D26 -1.10880 0.00019 0.00000 0.01029 0.01028 -1.09853 D27 0.45186 0.00080 0.00000 0.03708 0.03707 0.48892 D28 -0.01584 -0.00054 0.00000 -0.01235 -0.01232 -0.02816 D29 1.92524 0.00007 0.00000 -0.00474 -0.00475 1.92049 D30 -2.79728 0.00068 0.00000 0.02205 0.02204 -2.77525 D31 0.01938 -0.00001 0.00000 0.00037 0.00037 0.01975 D32 -3.12160 0.00003 0.00000 -0.00055 -0.00055 -3.12214 D33 3.13998 -0.00008 0.00000 0.00049 0.00048 3.14046 D34 -0.00100 -0.00004 0.00000 -0.00043 -0.00043 -0.00143 D35 0.88965 0.00084 0.00000 -0.00337 -0.00330 0.88635 D36 3.08533 0.00053 0.00000 -0.00316 -0.00314 3.08219 D37 -1.25179 0.00032 0.00000 -0.00519 -0.00527 -1.25706 D38 -3.08963 0.00024 0.00000 -0.01558 -0.01550 -3.10514 D39 -0.89395 -0.00008 0.00000 -0.01536 -0.01535 -0.90929 D40 1.05212 -0.00029 0.00000 -0.01739 -0.01748 1.03464 Item Value Threshold Converged? Maximum Force 0.002516 0.000450 NO RMS Force 0.000602 0.000300 NO Maximum Displacement 0.044622 0.001800 NO RMS Displacement 0.010517 0.001200 NO Predicted change in Energy=-8.262220D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090755 0.794299 -0.056132 2 6 0 1.904462 1.812881 0.309825 3 6 0 3.184112 1.573090 0.968067 4 6 0 3.592493 0.190312 1.196275 5 6 0 2.678669 -0.863988 0.761981 6 6 0 1.490017 -0.577562 0.179909 7 1 0 4.887063 2.549641 1.895004 8 1 0 0.128739 0.970232 -0.532169 9 1 0 1.625259 2.852440 0.134153 10 1 0 2.987674 -1.892374 0.944772 11 1 0 0.801286 -1.364757 -0.127385 12 1 0 5.180884 -1.145652 1.757460 13 8 0 5.483972 2.029249 -0.170258 14 16 0 6.103984 0.715435 -0.127534 15 8 0 7.411199 0.355034 0.318810 16 6 0 4.042871 2.611224 1.217936 17 6 0 4.842009 -0.121702 1.667489 18 1 0 3.850929 3.616382 0.861041 19 1 0 5.421300 0.548268 2.294089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354088 0.000000 3 C 2.457162 1.458864 0.000000 4 C 2.862170 2.503592 1.459770 0.000000 5 C 2.437354 2.823025 2.497458 1.461244 0.000000 6 C 1.448147 2.429581 2.848940 2.458259 1.354157 7 H 4.615204 3.457096 2.170923 2.780389 4.220617 8 H 1.087676 2.138271 3.456797 3.948846 3.397254 9 H 2.134912 1.090641 2.182239 3.476354 3.913525 10 H 3.437778 3.912214 3.471105 2.183264 1.089253 11 H 2.179539 3.391981 3.938124 3.458490 2.136892 12 H 4.876647 4.645805 3.464362 2.150050 2.707654 13 O 4.564919 3.618036 2.606381 2.970992 4.136377 14 S 5.014357 4.362528 3.234435 2.887180 3.875383 15 O 6.346775 5.696451 4.446737 3.921683 4.907062 16 C 3.693163 2.456585 1.370264 2.462544 3.761122 17 C 4.228692 3.770284 2.471869 1.371381 2.459872 18 H 4.052644 2.710201 2.152009 3.452119 4.632248 19 H 4.933324 4.231394 2.795283 2.162836 3.444393 6 7 8 9 10 6 C 0.000000 7 H 4.925532 0.000000 8 H 2.180780 5.570219 0.000000 9 H 3.432972 3.719092 2.495248 0.000000 10 H 2.134647 4.923629 4.306898 5.002652 0.000000 11 H 1.090163 6.008838 2.463401 4.304890 2.491624 12 H 4.053874 3.709507 5.936627 5.591273 2.455245 13 O 4.782233 2.211880 5.470925 3.957268 4.780577 14 S 4.801567 2.989292 5.994347 4.969330 4.202606 15 O 5.995784 3.697560 7.357776 6.304620 5.001025 16 C 4.214608 1.083916 4.590877 2.660379 4.633622 17 C 3.695477 2.681393 5.314671 4.641564 2.663862 18 H 4.860763 1.811239 4.774709 2.462840 5.576613 19 H 4.603502 2.109543 6.014731 4.938062 3.701341 11 12 13 14 15 11 H 0.000000 12 H 4.773000 0.000000 13 O 5.783481 3.726654 0.000000 14 S 5.696121 2.805167 1.453391 0.000000 15 O 6.844539 3.048947 2.599306 1.427560 0.000000 16 C 5.303412 3.962357 2.083878 3.106845 4.152645 17 C 4.592842 1.082315 2.901037 2.348508 2.940570 18 H 5.923601 5.024870 2.499879 3.803817 4.858593 19 H 5.555873 1.793080 2.875801 2.521559 2.810474 16 17 18 19 16 C 0.000000 17 C 2.882638 0.000000 18 H 1.083771 3.950426 0.000000 19 H 2.704433 1.084926 3.732695 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011425 0.265700 -0.592787 2 6 0 -2.134417 1.194668 -0.143977 3 6 0 -0.887356 0.817496 0.512426 4 6 0 -0.582349 -0.603751 0.646433 5 6 0 -1.560477 -1.556224 0.125573 6 6 0 -2.714883 -1.144581 -0.450307 7 1 0 0.863177 1.601030 1.529586 8 1 0 -3.949596 0.543609 -1.067801 9 1 0 -2.335902 2.261432 -0.248448 10 1 0 -1.328609 -2.614522 0.238341 11 1 0 -3.451923 -1.856479 -0.822367 12 1 0 0.896672 -2.086918 1.131641 13 8 0 1.459669 1.185858 -0.559491 14 16 0 1.984049 -0.168950 -0.602710 15 8 0 3.253957 -0.653168 -0.165912 16 6 0 0.038111 1.770852 0.847457 17 6 0 0.632987 -1.037424 1.110729 18 1 0 -0.075445 2.809878 0.560946 19 1 0 1.246678 -0.456774 1.791387 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0095619 0.6909827 0.5920099 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2962180882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001628 -0.000157 -0.000712 Ang= 0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372483625176E-02 A.U. after 15 cycles NFock= 14 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020102 0.000052285 0.000017015 2 6 -0.000059903 -0.000022129 -0.000091838 3 6 0.000242805 0.000215860 -0.000123506 4 6 -0.000240266 -0.000070959 0.000418028 5 6 0.000021557 0.000021889 -0.000063089 6 6 0.000015040 -0.000033976 0.000010883 7 1 0.000133361 -0.000018711 -0.000253191 8 1 -0.000006859 -0.000001598 0.000003138 9 1 0.000013838 0.000002830 -0.000015181 10 1 0.000004496 -0.000003149 -0.000015071 11 1 0.000001974 0.000001286 -0.000007077 12 1 -0.000128777 -0.000177951 0.000182182 13 8 0.000222003 -0.000123672 0.000018820 14 16 0.000003596 0.000288662 -0.000391345 15 8 0.000138513 0.000043494 0.000023952 16 6 -0.000540519 -0.000116620 0.000415494 17 6 0.000033408 -0.000017691 -0.000199338 18 1 0.000093282 -0.000061417 -0.000078424 19 1 0.000032349 0.000021566 0.000148548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000540519 RMS 0.000158391 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 0.000536394 RMS 0.000115479 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07817 0.00583 0.00647 0.00835 0.01072 Eigenvalues --- 0.01723 0.01856 0.02227 0.02314 0.02466 Eigenvalues --- 0.02724 0.02950 0.03038 0.03695 0.04250 Eigenvalues --- 0.04859 0.06430 0.07833 0.08468 0.08742 Eigenvalues --- 0.10365 0.10562 0.10935 0.11060 0.11139 Eigenvalues --- 0.11287 0.13752 0.14651 0.14784 0.15472 Eigenvalues --- 0.16610 0.18157 0.23676 0.25618 0.26191 Eigenvalues --- 0.26479 0.26551 0.27375 0.27579 0.27801 Eigenvalues --- 0.27974 0.38563 0.39785 0.40438 0.43789 Eigenvalues --- 0.46481 0.50009 0.64127 0.65282 0.70095 Eigenvalues --- 0.73656 Eigenvectors required to have negative eigenvalues: R17 D19 D26 D17 D27 1 -0.42061 -0.38393 0.29610 -0.27374 0.26044 D29 A28 D30 A20 R15 1 0.24066 0.22618 0.20500 -0.17629 0.17376 RFO step: Lambda0=4.310941609D-06 Lambda=-8.25460998D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00323342 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000754 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55886 -0.00006 0.00000 0.00011 0.00011 2.55896 R2 2.73660 0.00001 0.00000 -0.00021 -0.00021 2.73639 R3 2.05541 0.00000 0.00000 0.00000 0.00000 2.05541 R4 2.75685 0.00006 0.00000 -0.00018 -0.00018 2.75668 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75857 0.00009 0.00000 -0.00062 -0.00062 2.75794 R7 2.58942 -0.00033 0.00000 0.00023 0.00023 2.58966 R8 2.76135 0.00001 0.00000 -0.00022 -0.00022 2.76114 R9 2.59153 0.00019 0.00000 0.00073 0.00073 2.59227 R10 2.55899 -0.00001 0.00000 0.00015 0.00015 2.55914 R11 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04830 -0.00005 0.00000 -0.00006 -0.00006 2.04824 R14 2.04528 0.00014 0.00000 0.00042 0.00042 2.04569 R15 2.74651 -0.00021 0.00000 0.00074 0.00074 2.74725 R16 2.69770 0.00012 0.00000 0.00057 0.00057 2.69827 R17 4.43804 0.00054 0.00000 -0.00070 -0.00070 4.43734 R18 2.04803 -0.00005 0.00000 -0.00005 -0.00005 2.04798 R19 2.05021 0.00012 0.00000 0.00032 0.00032 2.05054 A1 2.09771 -0.00001 0.00000 -0.00010 -0.00010 2.09761 A2 2.12717 0.00001 0.00000 0.00000 0.00000 2.12717 A3 2.05830 0.00000 0.00000 0.00010 0.00010 2.05840 A4 2.12399 0.00000 0.00000 -0.00011 -0.00011 2.12388 A5 2.11721 0.00000 0.00000 0.00005 0.00005 2.11726 A6 2.04193 -0.00001 0.00000 0.00006 0.00006 2.04199 A7 2.06193 0.00002 0.00000 0.00027 0.00027 2.06220 A8 2.10304 -0.00006 0.00000 0.00001 0.00001 2.10305 A9 2.11043 0.00004 0.00000 -0.00035 -0.00035 2.11008 A10 2.05109 -0.00008 0.00000 -0.00009 -0.00009 2.05100 A11 2.12249 0.00024 0.00000 0.00002 0.00002 2.12251 A12 2.10339 -0.00017 0.00000 -0.00031 -0.00031 2.10307 A13 2.12243 0.00005 0.00000 0.00005 0.00005 2.12248 A14 2.04194 -0.00002 0.00000 0.00011 0.00011 2.04205 A15 2.11863 -0.00003 0.00000 -0.00015 -0.00015 2.11848 A16 2.10883 0.00001 0.00000 -0.00003 -0.00003 2.10879 A17 2.05321 -0.00001 0.00000 0.00008 0.00008 2.05329 A18 2.12114 0.00000 0.00000 -0.00004 -0.00004 2.12110 A19 2.24983 -0.00015 0.00000 -0.00268 -0.00268 2.24715 A20 1.68651 0.00019 0.00000 -0.00022 -0.00022 1.68629 A21 1.73461 0.00010 0.00000 0.00041 0.00041 1.73503 A22 2.16393 0.00008 0.00000 0.00063 0.00063 2.16457 A23 2.13131 0.00001 0.00000 -0.00008 -0.00008 2.13123 A24 1.97831 -0.00005 0.00000 -0.00023 -0.00024 1.97808 A25 2.12833 -0.00020 0.00000 -0.00139 -0.00140 2.12692 A26 1.71719 0.00037 0.00000 0.00176 0.00176 1.71895 A27 2.14653 0.00006 0.00000 0.00019 0.00018 2.14671 A28 1.80547 0.00001 0.00000 0.00378 0.00378 1.80925 A29 1.94877 0.00003 0.00000 -0.00084 -0.00084 1.94792 A30 1.50515 -0.00010 0.00000 0.00007 0.00007 1.50522 D1 -0.01966 -0.00001 0.00000 -0.00069 -0.00069 -0.02035 D2 3.13370 -0.00002 0.00000 -0.00073 -0.00073 3.13297 D3 3.12362 0.00000 0.00000 -0.00044 -0.00044 3.12317 D4 -0.00621 -0.00001 0.00000 -0.00049 -0.00049 -0.00670 D5 -0.00468 0.00001 0.00000 0.00006 0.00006 -0.00462 D6 3.13720 0.00001 0.00000 0.00055 0.00055 3.13775 D7 3.13529 0.00000 0.00000 -0.00017 -0.00017 3.13512 D8 -0.00601 0.00000 0.00000 0.00032 0.00032 -0.00569 D9 0.02808 0.00000 0.00000 0.00091 0.00091 0.02899 D10 3.03719 0.00000 0.00000 0.00026 0.00025 3.03745 D11 -3.12479 0.00001 0.00000 0.00095 0.00095 -3.12384 D12 -0.11568 0.00000 0.00000 0.00030 0.00030 -0.11538 D13 -0.01288 0.00001 0.00000 -0.00051 -0.00051 -0.01339 D14 3.00966 -0.00004 0.00000 -0.00415 -0.00415 3.00550 D15 -3.02140 0.00002 0.00000 0.00012 0.00012 -3.02128 D16 0.00113 -0.00003 0.00000 -0.00352 -0.00352 -0.00239 D17 2.88273 0.00024 0.00000 0.00080 0.00080 2.88353 D18 -0.10019 -0.00011 0.00000 -0.00180 -0.00180 -0.10200 D19 -0.39506 0.00023 0.00000 0.00018 0.00018 -0.39489 D20 2.90520 -0.00011 0.00000 -0.00243 -0.00243 2.90278 D21 -0.01037 -0.00001 0.00000 -0.00009 -0.00009 -0.01046 D22 -3.13196 -0.00002 0.00000 -0.00047 -0.00047 -3.13242 D23 -3.03427 0.00001 0.00000 0.00349 0.00349 -3.03078 D24 0.12732 0.00000 0.00000 0.00311 0.00311 0.13044 D25 -3.04717 -0.00017 0.00000 0.00033 0.00033 -3.04684 D26 -1.09853 0.00003 0.00000 0.00575 0.00575 -1.09278 D27 0.48892 0.00015 0.00000 0.00702 0.00702 0.49594 D28 -0.02816 -0.00021 0.00000 -0.00341 -0.00341 -0.03157 D29 1.92049 -0.00002 0.00000 0.00201 0.00201 1.92250 D30 -2.77525 0.00011 0.00000 0.00328 0.00328 -2.77197 D31 0.01975 0.00001 0.00000 0.00033 0.00033 0.02008 D32 -3.12214 0.00000 0.00000 -0.00018 -0.00018 -3.12232 D33 3.14046 0.00001 0.00000 0.00073 0.00073 3.14119 D34 -0.00143 0.00000 0.00000 0.00022 0.00022 -0.00121 D35 0.88635 0.00010 0.00000 -0.00283 -0.00283 0.88351 D36 3.08219 0.00004 0.00000 -0.00230 -0.00230 3.07989 D37 -1.25706 0.00005 0.00000 -0.00306 -0.00306 -1.26012 D38 -3.10514 0.00003 0.00000 -0.00561 -0.00561 -3.11075 D39 -0.90929 -0.00003 0.00000 -0.00508 -0.00508 -0.91437 D40 1.03464 -0.00002 0.00000 -0.00584 -0.00584 1.02880 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.017796 0.001800 NO RMS Displacement 0.003230 0.001200 NO Predicted change in Energy=-1.971373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090713 0.794358 -0.056227 2 6 0 1.905448 1.812536 0.308781 3 6 0 3.184331 1.572016 0.968037 4 6 0 3.591587 0.189449 1.197420 5 6 0 2.677106 -0.864382 0.763757 6 6 0 1.488693 -0.577513 0.181231 7 1 0 4.888485 2.548143 1.894246 8 1 0 0.128996 0.970773 -0.532687 9 1 0 1.627639 2.852189 0.131482 10 1 0 2.985359 -1.892924 0.946964 11 1 0 0.799550 -1.364476 -0.125734 12 1 0 5.179237 -1.148328 1.755279 13 8 0 5.480811 2.032279 -0.167597 14 16 0 6.103831 0.719387 -0.127059 15 8 0 7.412300 0.364451 0.320963 16 6 0 4.044230 2.609517 1.217291 17 6 0 4.842560 -0.123419 1.665320 18 1 0 3.854437 3.614104 0.857724 19 1 0 5.422366 0.544295 2.294143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354145 0.000000 3 C 2.457052 1.458770 0.000000 4 C 2.862153 2.503429 1.459440 0.000000 5 C 2.437301 2.822826 2.497007 1.461130 0.000000 6 C 1.448035 2.429462 2.848637 2.458260 1.354237 7 H 4.615536 3.457358 2.171365 2.780458 4.220608 8 H 1.087675 2.138321 3.456695 3.948832 3.397267 9 H 2.134992 1.090639 2.182191 3.476133 3.913318 10 H 3.437667 3.912022 3.470712 2.183236 1.089258 11 H 2.179489 3.391934 3.937830 3.458453 2.136939 12 H 4.875614 4.645080 3.464054 2.149764 2.706363 13 O 4.562654 3.613647 2.602946 2.971273 4.137491 14 S 5.014179 4.360201 3.232599 2.889022 3.878702 15 O 6.347406 5.694078 4.444395 3.923857 4.912043 16 C 3.693225 2.456615 1.370387 2.462114 3.760677 17 C 4.228758 3.770245 2.471928 1.371769 2.459884 18 H 4.052708 2.710267 2.152053 3.451484 4.631606 19 H 4.934571 4.233062 2.797065 2.163439 3.444257 6 7 8 9 10 6 C 0.000000 7 H 4.925722 0.000000 8 H 2.180744 5.570533 0.000000 9 H 3.432876 3.719261 2.495351 0.000000 10 H 2.134634 4.923647 4.306847 5.002450 0.000000 11 H 1.090163 6.009018 2.463461 4.304899 2.491526 12 H 4.052602 3.710491 5.935513 5.590591 2.453752 13 O 4.782228 2.206391 5.468273 3.950777 4.782964 14 S 4.803801 2.984474 5.993863 4.965077 4.207441 15 O 5.999663 3.689631 7.358184 6.299766 5.008535 16 C 4.214422 1.083883 4.590965 2.660411 4.633169 17 C 3.695558 2.681746 5.314713 4.641403 2.663902 18 H 4.860458 1.811051 4.774867 2.463042 5.575896 19 H 4.603981 2.111955 6.016030 4.939984 3.700531 11 12 13 14 15 11 H 0.000000 12 H 4.771435 0.000000 13 O 5.783935 3.728895 0.000000 14 S 5.698938 2.808278 1.453782 0.000000 15 O 6.849613 3.054886 2.598268 1.427864 0.000000 16 C 5.303233 3.962205 2.077230 3.101906 4.145796 17 C 4.592824 1.082535 2.900687 2.348137 2.940897 18 H 5.923326 5.024087 2.489688 3.795913 4.848376 19 H 5.556046 1.792891 2.877096 2.521363 2.808135 16 17 18 19 16 C 0.000000 17 C 2.882186 0.000000 18 H 1.083746 3.949390 0.000000 19 H 2.706291 1.085098 3.734358 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.011054 0.271037 -0.591809 2 6 0 -2.131218 1.197117 -0.142392 3 6 0 -0.885430 0.815648 0.513734 4 6 0 -0.584035 -0.606202 0.645909 5 6 0 -1.564678 -1.555400 0.124123 6 6 0 -2.718278 -1.140075 -0.450915 7 1 0 0.868044 1.593533 1.531109 8 1 0 -3.948559 0.552070 -1.066298 9 1 0 -2.329415 2.264558 -0.246215 10 1 0 -1.335422 -2.614466 0.235045 11 1 0 -3.457118 -1.849664 -0.823814 12 1 0 0.891708 -2.094491 1.124097 13 8 0 1.458739 1.186151 -0.555343 14 16 0 1.983797 -0.168644 -0.603584 15 8 0 3.254615 -0.650789 -0.166145 16 6 0 0.042956 1.766001 0.849724 17 6 0 0.632146 -1.043699 1.105529 18 1 0 -0.066703 2.805277 0.562692 19 1 0 1.247424 -0.467974 1.789203 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120645 0.6909727 0.5919954 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3325715893 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001235 -0.000088 0.000503 Ang= -0.15 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) = -0.372735864590E-02 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012577 -0.000043685 0.000000701 2 6 0.000049112 0.000011524 0.000026565 3 6 -0.000126656 -0.000191571 -0.000069816 4 6 -0.000177658 0.000026082 0.000050697 5 6 0.000041225 0.000017226 0.000004222 6 6 -0.000024337 0.000028823 -0.000015057 7 1 0.000000611 0.000003478 0.000043562 8 1 0.000001860 -0.000001193 -0.000001072 9 1 0.000003495 -0.000000739 -0.000003849 10 1 -0.000000315 0.000001097 -0.000000779 11 1 -0.000000622 0.000000940 0.000000850 12 1 -0.000060807 -0.000053023 0.000072560 13 8 -0.000063151 0.000150267 -0.000009958 14 16 0.000073727 -0.000127918 -0.000054514 15 8 0.000041669 0.000002471 -0.000001964 16 6 0.000124563 0.000130625 0.000005208 17 6 0.000174774 0.000014409 -0.000091939 18 1 -0.000019198 0.000032570 0.000008520 19 1 -0.000025713 -0.000001384 0.000036065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191571 RMS 0.000065373 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 0.000203104 RMS 0.000037930 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07767 0.00626 0.00805 0.00860 0.01056 Eigenvalues --- 0.01574 0.01853 0.02218 0.02297 0.02314 Eigenvalues --- 0.02643 0.02895 0.03035 0.03494 0.04220 Eigenvalues --- 0.04862 0.06483 0.07698 0.08378 0.08676 Eigenvalues --- 0.10344 0.10502 0.10935 0.11058 0.11139 Eigenvalues --- 0.11282 0.13851 0.14649 0.14784 0.15469 Eigenvalues --- 0.16611 0.18341 0.23862 0.25624 0.26192 Eigenvalues --- 0.26479 0.26568 0.27375 0.27577 0.27795 Eigenvalues --- 0.27974 0.38495 0.39821 0.40467 0.43774 Eigenvalues --- 0.46475 0.49996 0.64127 0.65342 0.70099 Eigenvalues --- 0.73668 Eigenvectors required to have negative eigenvalues: R17 D19 D26 D17 D27 1 -0.40743 -0.37809 0.30123 -0.27162 0.26745 D29 A28 D30 R15 A20 1 0.24944 0.24303 0.21565 0.17911 -0.17903 RFO step: Lambda0=2.362504352D-08 Lambda=-9.38527738D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00109463 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55896 0.00002 0.00000 0.00005 0.00005 2.55901 R2 2.73639 -0.00004 0.00000 -0.00007 -0.00007 2.73632 R3 2.05541 0.00000 0.00000 -0.00001 -0.00001 2.05540 R4 2.75668 -0.00004 0.00000 -0.00010 -0.00010 2.75657 R5 2.06101 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75794 -0.00003 0.00000 -0.00010 -0.00010 2.75784 R7 2.58966 0.00020 0.00000 0.00027 0.00027 2.58993 R8 2.76114 -0.00003 0.00000 -0.00001 -0.00001 2.76113 R9 2.59227 0.00011 0.00000 0.00016 0.00016 2.59243 R10 2.55914 0.00002 0.00000 0.00003 0.00003 2.55917 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04824 0.00003 0.00000 0.00008 0.00008 2.04832 R14 2.04569 0.00004 0.00000 0.00013 0.00013 2.04582 R15 2.74725 0.00016 0.00000 0.00036 0.00036 2.74761 R16 2.69827 0.00004 0.00000 0.00010 0.00010 2.69837 R17 4.43734 0.00009 0.00000 0.00134 0.00134 4.43867 R18 2.04798 0.00003 0.00000 0.00007 0.00007 2.04805 R19 2.05054 0.00001 0.00000 -0.00006 -0.00006 2.05048 A1 2.09761 -0.00001 0.00000 -0.00005 -0.00005 2.09756 A2 2.12717 0.00000 0.00000 0.00001 0.00001 2.12718 A3 2.05840 0.00000 0.00000 0.00004 0.00004 2.05844 A4 2.12388 0.00001 0.00000 0.00001 0.00001 2.12389 A5 2.11726 0.00000 0.00000 -0.00003 -0.00003 2.11724 A6 2.04199 -0.00001 0.00000 0.00002 0.00002 2.04201 A7 2.06220 0.00000 0.00000 0.00008 0.00008 2.06228 A8 2.10305 -0.00002 0.00000 -0.00013 -0.00013 2.10292 A9 2.11008 0.00003 0.00000 0.00013 0.00013 2.11021 A10 2.05100 0.00000 0.00000 -0.00009 -0.00009 2.05090 A11 2.12251 0.00002 0.00000 0.00024 0.00023 2.12275 A12 2.10307 -0.00003 0.00000 -0.00024 -0.00024 2.10283 A13 2.12248 0.00000 0.00000 0.00006 0.00006 2.12254 A14 2.04205 0.00000 0.00000 0.00001 0.00001 2.04206 A15 2.11848 0.00000 0.00000 -0.00006 -0.00006 2.11842 A16 2.10879 -0.00001 0.00000 -0.00001 -0.00001 2.10878 A17 2.05329 0.00000 0.00000 0.00002 0.00002 2.05331 A18 2.12110 0.00000 0.00000 -0.00001 -0.00001 2.12109 A19 2.24715 -0.00002 0.00000 -0.00080 -0.00080 2.24635 A20 1.68629 0.00002 0.00000 -0.00022 -0.00022 1.68607 A21 1.73503 0.00005 0.00000 0.00040 0.00040 1.73542 A22 2.16457 -0.00001 0.00000 -0.00040 -0.00040 2.16416 A23 2.13123 0.00000 0.00000 0.00002 0.00002 2.13125 A24 1.97808 0.00000 0.00000 0.00032 0.00032 1.97839 A25 2.12692 -0.00004 0.00000 -0.00073 -0.00073 2.12620 A26 1.71895 0.00003 0.00000 0.00054 0.00054 1.71949 A27 2.14671 -0.00001 0.00000 0.00013 0.00013 2.14684 A28 1.80925 0.00004 0.00000 0.00147 0.00147 1.81071 A29 1.94792 0.00001 0.00000 0.00002 0.00002 1.94794 A30 1.50522 0.00002 0.00000 -0.00039 -0.00039 1.50483 D1 -0.02035 0.00000 0.00000 -0.00017 -0.00017 -0.02052 D2 3.13297 0.00001 0.00000 -0.00034 -0.00034 3.13262 D3 3.12317 0.00000 0.00000 -0.00005 -0.00005 3.12312 D4 -0.00670 0.00000 0.00000 -0.00022 -0.00022 -0.00692 D5 -0.00462 0.00000 0.00000 -0.00013 -0.00013 -0.00474 D6 3.13775 0.00000 0.00000 0.00001 0.00001 3.13776 D7 3.13512 0.00000 0.00000 -0.00025 -0.00025 3.13488 D8 -0.00569 0.00000 0.00000 -0.00011 -0.00011 -0.00580 D9 0.02899 0.00000 0.00000 0.00054 0.00054 0.02953 D10 3.03745 0.00002 0.00000 0.00122 0.00122 3.03867 D11 -3.12384 0.00000 0.00000 0.00070 0.00070 -3.12314 D12 -0.11538 0.00002 0.00000 0.00139 0.00139 -0.11400 D13 -0.01339 -0.00001 0.00000 -0.00060 -0.00060 -0.01398 D14 3.00550 -0.00002 0.00000 -0.00152 -0.00152 3.00399 D15 -3.02128 -0.00002 0.00000 -0.00126 -0.00126 -3.02254 D16 -0.00239 -0.00003 0.00000 -0.00218 -0.00218 -0.00457 D17 2.88353 -0.00004 0.00000 0.00041 0.00041 2.88394 D18 -0.10200 0.00001 0.00000 0.00094 0.00094 -0.10105 D19 -0.39489 -0.00002 0.00000 0.00111 0.00111 -0.39378 D20 2.90278 0.00003 0.00000 0.00164 0.00164 2.90442 D21 -0.01046 0.00000 0.00000 0.00033 0.00033 -0.01013 D22 -3.13242 0.00000 0.00000 0.00018 0.00018 -3.13224 D23 -3.03078 0.00001 0.00000 0.00120 0.00120 -3.02958 D24 0.13044 0.00001 0.00000 0.00106 0.00106 0.13149 D25 -3.04684 -0.00007 0.00000 -0.00129 -0.00129 -3.04813 D26 -1.09278 -0.00002 0.00000 0.00063 0.00063 -1.09215 D27 0.49594 0.00003 0.00000 0.00053 0.00053 0.49647 D28 -0.03157 -0.00008 0.00000 -0.00223 -0.00223 -0.03379 D29 1.92250 -0.00003 0.00000 -0.00031 -0.00031 1.92219 D30 -2.77197 0.00002 0.00000 -0.00040 -0.00040 -2.77237 D31 0.02008 0.00000 0.00000 0.00004 0.00004 0.02012 D32 -3.12232 0.00000 0.00000 -0.00010 -0.00010 -3.12242 D33 3.14119 0.00001 0.00000 0.00019 0.00019 3.14138 D34 -0.00121 0.00000 0.00000 0.00005 0.00005 -0.00116 D35 0.88351 0.00000 0.00000 -0.00058 -0.00058 0.88293 D36 3.07989 -0.00002 0.00000 -0.00063 -0.00063 3.07927 D37 -1.26012 0.00000 0.00000 -0.00066 -0.00066 -1.26078 D38 -3.11075 0.00001 0.00000 -0.00138 -0.00138 -3.11213 D39 -0.91437 -0.00001 0.00000 -0.00143 -0.00143 -0.91580 D40 1.02880 0.00001 0.00000 -0.00147 -0.00147 1.02733 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004074 0.001800 NO RMS Displacement 0.001095 0.001200 YES Predicted change in Energy=-4.574450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090954 0.794317 -0.056673 2 6 0 1.905815 1.812496 0.308140 3 6 0 3.184280 1.572023 0.968099 4 6 0 3.591467 0.189556 1.197885 5 6 0 2.676847 -0.864270 0.764511 6 6 0 1.488596 -0.577477 0.181576 7 1 0 4.887682 2.548004 1.895706 8 1 0 0.129488 0.970714 -0.533635 9 1 0 1.628419 2.852114 0.129968 10 1 0 2.984887 -1.892801 0.948135 11 1 0 0.799429 -1.364478 -0.125236 12 1 0 5.178038 -1.148978 1.755866 13 8 0 5.481076 2.031978 -0.168909 14 16 0 6.104371 0.719005 -0.128310 15 8 0 7.413217 0.365393 0.319820 16 6 0 4.043691 2.609868 1.218396 17 6 0 4.842799 -0.123619 1.664869 18 1 0 3.853309 3.614759 0.859880 19 1 0 5.423316 0.543850 2.293245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354169 0.000000 3 C 2.457030 1.458715 0.000000 4 C 2.862204 2.503398 1.459389 0.000000 5 C 2.437275 2.822737 2.496890 1.461127 0.000000 6 C 1.447999 2.429416 2.848564 2.458310 1.354254 7 H 4.615446 3.457292 2.171306 2.780180 4.220309 8 H 1.087670 2.138345 3.456665 3.948881 3.397261 9 H 2.135002 1.090642 2.182155 3.476092 3.913229 10 H 3.437619 3.911933 3.470614 2.183238 1.089258 11 H 2.179469 3.391913 3.937758 3.458489 2.136951 12 H 4.875033 4.644748 3.464028 2.149471 2.705512 13 O 4.562628 3.613619 2.603770 2.972081 4.138022 14 S 5.014494 4.360514 3.233679 2.890293 3.879666 15 O 6.347971 5.694359 4.445236 3.925264 4.913555 16 C 3.693329 2.456600 1.370532 2.462283 3.760839 17 C 4.228788 3.770296 2.472119 1.371855 2.459788 18 H 4.052847 2.710222 2.152227 3.451786 4.631939 19 H 4.934998 4.233547 2.797576 2.163564 3.444259 6 7 8 9 10 6 C 0.000000 7 H 4.925511 0.000000 8 H 2.180733 5.570453 0.000000 9 H 3.432829 3.719288 2.495362 0.000000 10 H 2.134614 4.923339 4.306815 5.002362 0.000000 11 H 1.090163 6.008788 2.463479 4.304882 2.491481 12 H 4.051788 3.711002 5.934876 5.590356 2.452675 13 O 4.782467 2.209306 5.467979 3.950306 4.783580 14 S 4.804401 2.987006 5.993902 4.964978 4.208497 15 O 6.000771 3.691278 7.358499 6.299501 5.010422 16 C 4.214579 1.083927 4.591015 2.660243 4.633372 17 C 3.695514 2.681952 5.314723 4.641459 2.663747 18 H 4.860742 1.811306 4.774903 2.462627 5.576304 19 H 4.604188 2.112244 6.016484 4.940556 3.700342 11 12 13 14 15 11 H 0.000000 12 H 4.770451 0.000000 13 O 5.784085 3.730291 0.000000 14 S 5.699414 2.810262 1.453974 0.000000 15 O 6.850747 3.058034 2.597986 1.427915 0.000000 16 C 5.303396 3.962896 2.079579 3.104091 4.147145 17 C 4.592717 1.082602 2.901161 2.348844 2.941996 18 H 5.923634 5.025027 2.492635 3.798577 4.850051 19 H 5.556177 1.792933 2.877510 2.521596 2.808195 16 17 18 19 16 C 0.000000 17 C 2.882683 0.000000 18 H 1.083783 3.950009 0.000000 19 H 2.706861 1.085068 3.734962 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010808 0.271090 -0.592783 2 6 0 -2.130953 1.197137 -0.143266 3 6 0 -0.885790 0.815638 0.513908 4 6 0 -0.584538 -0.606148 0.646522 5 6 0 -1.565195 -1.555308 0.124699 6 6 0 -2.718454 -1.139990 -0.451068 7 1 0 0.866619 1.593250 1.533196 8 1 0 -3.947910 0.552165 -1.068033 9 1 0 -2.328667 2.264585 -0.247972 10 1 0 -1.336218 -2.614388 0.236062 11 1 0 -3.457233 -1.849594 -0.824062 12 1 0 0.889896 -2.095175 1.125134 13 8 0 1.459017 1.185897 -0.555861 14 16 0 1.984322 -0.169014 -0.603944 15 8 0 3.255472 -0.649926 -0.165943 16 6 0 0.042039 1.766260 0.851264 17 6 0 0.631851 -1.043958 1.105548 18 1 0 -0.068096 2.805818 0.565303 19 1 0 1.247643 -0.468538 1.788969 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113031 0.6907189 0.5918845 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3039765235 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000061 -0.000002 Ang= 0.01 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) = -0.372758072632E-02 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009687 0.000036931 0.000002737 2 6 -0.000046968 -0.000008009 -0.000025855 3 6 0.000118594 0.000150074 0.000033484 4 6 0.000085869 -0.000063951 -0.000014224 5 6 -0.000027488 -0.000012499 -0.000007134 6 6 0.000020285 -0.000025850 0.000010245 7 1 0.000026285 0.000000513 -0.000075056 8 1 -0.000000260 0.000000326 -0.000002512 9 1 -0.000001754 0.000000933 0.000003388 10 1 -0.000000842 -0.000001057 0.000001161 11 1 -0.000001084 -0.000000237 0.000002452 12 1 0.000004894 -0.000004879 0.000012046 13 8 0.000047256 -0.000090990 0.000042473 14 16 -0.000031832 0.000149317 -0.000028710 15 8 -0.000002842 -0.000012809 -0.000011923 16 6 -0.000129353 -0.000099168 0.000039453 17 6 -0.000089095 -0.000012011 0.000038280 18 1 0.000026116 -0.000020978 -0.000014070 19 1 -0.000007469 0.000014344 -0.000006234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150074 RMS 0.000049298 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 0.000147919 RMS 0.000032569 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07866 0.00379 0.00793 0.00845 0.01034 Eigenvalues --- 0.01585 0.01840 0.02109 0.02233 0.02311 Eigenvalues --- 0.02591 0.02828 0.03036 0.03307 0.04208 Eigenvalues --- 0.04889 0.06638 0.07554 0.08660 0.08893 Eigenvalues --- 0.10333 0.10479 0.10936 0.11062 0.11155 Eigenvalues --- 0.11282 0.13967 0.14652 0.14784 0.15512 Eigenvalues --- 0.16612 0.18499 0.23983 0.25628 0.26192 Eigenvalues --- 0.26479 0.26583 0.27377 0.27582 0.27800 Eigenvalues --- 0.27975 0.38734 0.39851 0.40520 0.43818 Eigenvalues --- 0.46733 0.50059 0.64129 0.65380 0.70163 Eigenvalues --- 0.73994 Eigenvectors required to have negative eigenvalues: R17 D19 D26 D17 D27 1 -0.40480 -0.38410 0.29392 -0.27828 0.26456 D29 A28 D30 R15 A20 1 0.25010 0.24245 0.22074 0.18253 -0.17885 RFO step: Lambda0=4.050943747D-10 Lambda=-5.54778257D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00128285 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 -0.00002 0.00000 -0.00002 -0.00002 2.55899 R2 2.73632 0.00003 0.00000 0.00003 0.00003 2.73636 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75657 0.00003 0.00000 0.00007 0.00007 2.75664 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 0.00003 0.00000 0.00003 0.00003 2.75788 R7 2.58993 -0.00015 0.00000 -0.00014 -0.00014 2.58979 R8 2.76113 0.00002 0.00000 0.00002 0.00002 2.76115 R9 2.59243 -0.00007 0.00000 -0.00007 -0.00007 2.59236 R10 2.55917 -0.00001 0.00000 -0.00002 -0.00002 2.55915 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05840 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04832 -0.00003 0.00000 -0.00007 -0.00007 2.04825 R14 2.04582 0.00001 0.00000 -0.00002 -0.00002 2.04580 R15 2.74761 -0.00010 0.00000 -0.00006 -0.00006 2.74755 R16 2.69837 0.00000 0.00000 -0.00001 -0.00001 2.69836 R17 4.43867 0.00002 0.00000 0.00109 0.00109 4.43976 R18 2.04805 -0.00002 0.00000 -0.00002 -0.00002 2.04804 R19 2.05048 0.00000 0.00000 0.00002 0.00002 2.05050 A1 2.09756 0.00001 0.00000 0.00002 0.00002 2.09758 A2 2.12718 0.00000 0.00000 0.00000 0.00000 2.12718 A3 2.05844 0.00000 0.00000 -0.00002 -0.00002 2.05842 A4 2.12389 -0.00001 0.00000 -0.00002 -0.00002 2.12387 A5 2.11724 0.00000 0.00000 0.00002 0.00002 2.11726 A6 2.04201 0.00000 0.00000 0.00000 0.00000 2.04200 A7 2.06228 0.00000 0.00000 -0.00003 -0.00003 2.06225 A8 2.10292 0.00001 0.00000 0.00000 0.00000 2.10292 A9 2.11021 -0.00001 0.00000 0.00004 0.00004 2.11025 A10 2.05090 0.00000 0.00000 0.00002 0.00002 2.05092 A11 2.12275 -0.00004 0.00000 -0.00013 -0.00013 2.12262 A12 2.10283 0.00004 0.00000 0.00010 0.00010 2.10293 A13 2.12254 0.00000 0.00000 -0.00002 -0.00002 2.12252 A14 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 A15 2.11842 0.00000 0.00000 0.00001 0.00001 2.11843 A16 2.10878 0.00001 0.00000 0.00001 0.00001 2.10878 A17 2.05331 0.00000 0.00000 -0.00001 -0.00001 2.05330 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12110 A19 2.24635 0.00001 0.00000 -0.00021 -0.00021 2.24614 A20 1.68607 -0.00007 0.00000 -0.00030 -0.00030 1.68578 A21 1.73542 0.00001 0.00000 0.00015 0.00015 1.73557 A22 2.16416 0.00003 0.00000 0.00053 0.00053 2.16469 A23 2.13125 0.00000 0.00000 -0.00001 -0.00001 2.13124 A24 1.97839 -0.00002 0.00000 -0.00038 -0.00038 1.97801 A25 2.12620 0.00000 0.00000 -0.00011 -0.00011 2.12608 A26 1.71949 -0.00005 0.00000 -0.00030 -0.00030 1.71919 A27 2.14684 0.00001 0.00000 -0.00004 -0.00004 2.14680 A28 1.81071 0.00007 0.00000 0.00186 0.00186 1.81257 A29 1.94794 0.00000 0.00000 -0.00009 -0.00009 1.94785 A30 1.50483 -0.00003 0.00000 -0.00091 -0.00091 1.50392 D1 -0.02052 0.00000 0.00000 -0.00017 -0.00017 -0.02069 D2 3.13262 -0.00001 0.00000 -0.00042 -0.00042 3.13220 D3 3.12312 0.00000 0.00000 0.00002 0.00002 3.12314 D4 -0.00692 0.00000 0.00000 -0.00024 -0.00024 -0.00715 D5 -0.00474 0.00001 0.00000 -0.00017 -0.00017 -0.00491 D6 3.13776 0.00000 0.00000 -0.00010 -0.00010 3.13767 D7 3.13488 0.00000 0.00000 -0.00035 -0.00035 3.13453 D8 -0.00580 0.00000 0.00000 -0.00028 -0.00028 -0.00608 D9 0.02953 -0.00001 0.00000 0.00043 0.00043 0.02996 D10 3.03867 -0.00003 0.00000 0.00059 0.00059 3.03926 D11 -3.12314 0.00000 0.00000 0.00067 0.00067 -3.12246 D12 -0.11400 -0.00002 0.00000 0.00083 0.00083 -0.11316 D13 -0.01398 0.00002 0.00000 -0.00036 -0.00036 -0.01434 D14 3.00399 0.00002 0.00000 -0.00048 -0.00048 3.00351 D15 -3.02254 0.00004 0.00000 -0.00051 -0.00051 -3.02306 D16 -0.00457 0.00005 0.00000 -0.00063 -0.00063 -0.00521 D17 2.88394 0.00007 0.00000 0.00144 0.00144 2.88537 D18 -0.10105 -0.00001 0.00000 0.00035 0.00035 -0.10071 D19 -0.39378 0.00005 0.00000 0.00160 0.00160 -0.39218 D20 2.90442 -0.00004 0.00000 0.00051 0.00051 2.90492 D21 -0.01013 -0.00001 0.00000 0.00004 0.00004 -0.01009 D22 -3.13224 0.00000 0.00000 0.00009 0.00009 -3.13215 D23 -3.02958 -0.00002 0.00000 0.00018 0.00018 -3.02941 D24 0.13149 -0.00001 0.00000 0.00022 0.00022 0.13172 D25 -3.04813 0.00002 0.00000 -0.00034 -0.00034 -3.04848 D26 -1.09215 0.00008 0.00000 0.00171 0.00171 -1.09044 D27 0.49647 0.00001 0.00000 0.00041 0.00041 0.49689 D28 -0.03379 0.00003 0.00000 -0.00047 -0.00047 -0.03426 D29 1.92219 0.00008 0.00000 0.00158 0.00158 1.92377 D30 -2.77237 0.00001 0.00000 0.00028 0.00028 -2.77209 D31 0.02012 0.00000 0.00000 0.00023 0.00023 0.02035 D32 -3.12242 0.00001 0.00000 0.00015 0.00015 -3.12227 D33 3.14138 -0.00001 0.00000 0.00018 0.00018 3.14156 D34 -0.00116 0.00000 0.00000 0.00010 0.00010 -0.00106 D35 0.88293 0.00003 0.00000 -0.00041 -0.00041 0.88253 D36 3.07927 0.00003 0.00000 0.00002 0.00002 3.07929 D37 -1.26078 0.00003 0.00000 -0.00024 -0.00024 -1.26103 D38 -3.11213 0.00001 0.00000 -0.00067 -0.00067 -3.11281 D39 -0.91580 0.00002 0.00000 -0.00025 -0.00025 -0.91605 D40 1.02733 0.00001 0.00000 -0.00051 -0.00051 1.02682 Item Value Threshold Converged? Maximum Force 0.000148 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.005754 0.001800 NO RMS Displacement 0.001283 0.001200 NO Predicted change in Energy=-2.771970D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.091110 0.794342 -0.056813 2 6 0 1.906432 1.812308 0.307519 3 6 0 3.184727 1.571535 0.967783 4 6 0 3.591392 0.188951 1.197889 5 6 0 2.676297 -0.864654 0.764944 6 6 0 1.488105 -0.577550 0.182066 7 1 0 4.888984 2.547233 1.894590 8 1 0 0.129799 0.970952 -0.534007 9 1 0 1.629709 2.851962 0.128522 10 1 0 2.983925 -1.893250 0.948890 11 1 0 0.798515 -1.364350 -0.124303 12 1 0 5.177458 -1.149891 1.756154 13 8 0 5.479501 2.033544 -0.167079 14 16 0 6.103993 0.721128 -0.128128 15 8 0 7.413204 0.368437 0.319655 16 6 0 4.044299 2.609119 1.218207 17 6 0 4.842723 -0.124426 1.664637 18 1 0 3.854080 3.614097 0.859871 19 1 0 5.423428 0.542967 2.292935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354157 0.000000 3 C 2.457042 1.458752 0.000000 4 C 2.862199 2.503425 1.459406 0.000000 5 C 2.437287 2.822775 2.496931 1.461138 0.000000 6 C 1.448017 2.429435 2.848586 2.458300 1.354244 7 H 4.615674 3.457532 2.171508 2.780401 4.220552 8 H 1.087670 2.138334 3.456684 3.948876 3.397261 9 H 2.135003 1.090640 2.182185 3.476115 3.913261 10 H 3.437635 3.911969 3.470650 2.183249 1.089256 11 H 2.179476 3.391917 3.937776 3.458482 2.136942 12 H 4.874949 4.644650 3.463909 2.149363 2.705487 13 O 4.561333 3.611234 2.601414 2.971635 4.138378 14 S 5.013925 4.358897 3.232079 2.890450 3.880900 15 O 6.347598 5.692930 4.443820 3.925527 4.914986 16 C 3.693293 2.456570 1.370458 2.462265 3.760848 17 C 4.228726 3.770214 2.472012 1.371819 2.459835 18 H 4.052818 2.710142 2.152147 3.451794 4.631997 19 H 4.934925 4.233482 2.797457 2.163518 3.444254 6 7 8 9 10 6 C 0.000000 7 H 4.925747 0.000000 8 H 2.180738 5.570690 0.000000 9 H 3.432851 3.719507 2.495370 0.000000 10 H 2.134610 4.923564 4.306817 5.002393 0.000000 11 H 1.090161 6.009022 2.463468 4.304891 2.491484 12 H 4.051747 3.710944 5.934786 5.590218 2.452722 13 O 4.782359 2.205235 5.466540 3.946908 4.784663 14 S 4.805124 2.983672 5.993176 4.962413 4.210673 15 O 6.001719 3.687717 7.357973 6.297082 5.012952 16 C 4.214567 1.083890 4.590987 2.660194 4.633384 17 C 3.695511 2.681936 5.314654 4.641335 2.663862 18 H 4.860778 1.811040 4.774870 2.462428 5.576375 19 H 4.604139 2.112201 6.016419 4.940491 3.700377 11 12 13 14 15 11 H 0.000000 12 H 4.770456 0.000000 13 O 5.784388 3.731530 0.000000 14 S 5.700644 2.812419 1.453941 0.000000 15 O 6.852282 3.060623 2.597826 1.427912 0.000000 16 C 5.303386 3.962776 2.076080 3.101528 4.144584 17 C 4.592748 1.082590 2.901294 2.349420 2.942663 18 H 5.923682 5.024961 2.488928 3.795724 4.847009 19 H 5.556143 1.792876 2.876914 2.521202 2.807757 16 17 18 19 16 C 0.000000 17 C 2.882542 0.000000 18 H 1.083775 3.949888 0.000000 19 H 2.706663 1.085076 3.734751 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010406 0.273383 -0.592437 2 6 0 -2.129307 1.198184 -0.142827 3 6 0 -0.884545 0.814899 0.514150 4 6 0 -0.584920 -0.607326 0.645931 5 6 0 -1.566861 -1.555093 0.123961 6 6 0 -2.719799 -1.138129 -0.451237 7 1 0 0.869469 1.590069 1.532971 8 1 0 -3.947183 0.555774 -1.067546 9 1 0 -2.325513 2.265912 -0.247494 10 1 0 -1.339118 -2.614494 0.234785 11 1 0 -3.459602 -1.846668 -0.824216 12 1 0 0.887887 -2.098162 1.123435 13 8 0 1.458490 1.186182 -0.553411 14 16 0 1.983994 -0.168518 -0.604200 15 8 0 3.255269 -0.649845 -0.167029 16 6 0 0.044216 1.764253 0.852210 17 6 0 0.631181 -1.046624 1.104191 18 1 0 -0.064981 2.804178 0.567253 19 1 0 1.247708 -0.472296 1.787882 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120579 0.6908503 0.5919561 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3275503996 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000532 -0.000046 0.000230 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372732297251E-02 A.U. after 13 cycles NFock= 12 Conv=0.78D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004296 -0.000036618 -0.000011580 2 6 0.000043580 0.000008436 0.000031572 3 6 -0.000152429 -0.000140831 0.000035585 4 6 -0.000056638 0.000045565 -0.000114290 5 6 0.000018956 0.000008830 0.000026627 6 6 -0.000020251 0.000025433 -0.000007949 7 1 -0.000050010 0.000014912 0.000112549 8 1 0.000001620 -0.000000517 0.000000276 9 1 -0.000007443 -0.000000564 0.000015401 10 1 -0.000000041 0.000001464 0.000001135 11 1 -0.000000247 0.000000444 0.000000573 12 1 0.000031872 0.000006900 -0.000025643 13 8 -0.000011522 0.000084305 -0.000067089 14 16 0.000021313 -0.000102876 0.000040429 15 8 0.000004383 -0.000026472 -0.000005162 16 6 0.000147281 0.000079861 -0.000069582 17 6 0.000055002 0.000020791 0.000037207 18 1 -0.000010246 0.000013039 -0.000006780 19 1 -0.000010883 -0.000002103 0.000006721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152429 RMS 0.000051337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180139 RMS 0.000044306 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07985 -0.01044 0.00673 0.00841 0.01051 Eigenvalues --- 0.01683 0.01846 0.02082 0.02234 0.02312 Eigenvalues --- 0.02583 0.02853 0.03037 0.03350 0.04227 Eigenvalues --- 0.04934 0.06635 0.07818 0.08646 0.09972 Eigenvalues --- 0.10337 0.10792 0.10938 0.11096 0.11248 Eigenvalues --- 0.11920 0.13974 0.14754 0.14801 0.16242 Eigenvalues --- 0.16626 0.18490 0.24068 0.25637 0.26192 Eigenvalues --- 0.26481 0.26617 0.27410 0.27612 0.27805 Eigenvalues --- 0.27976 0.39429 0.39947 0.40647 0.43998 Eigenvalues --- 0.47535 0.50267 0.64135 0.65420 0.70285 Eigenvalues --- 0.74778 Eigenvectors required to have negative eigenvalues: R17 D19 D17 D26 D27 1 0.43397 0.41471 0.29762 -0.24798 -0.24292 D29 D30 A28 A20 R15 1 -0.21825 -0.21320 -0.19561 0.18212 -0.17611 RFO step: Lambda0=3.152274531D-08 Lambda=-1.04394608D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12350534 RMS(Int)= 0.00606492 Iteration 2 RMS(Cart)= 0.01155030 RMS(Int)= 0.00125196 Iteration 3 RMS(Cart)= 0.00009418 RMS(Int)= 0.00124984 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00124984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55899 0.00002 0.00000 -0.00384 -0.00373 2.55526 R2 2.73636 -0.00003 0.00000 0.00491 0.00529 2.74164 R3 2.05540 0.00000 0.00000 0.00044 0.00044 2.05584 R4 2.75664 -0.00004 0.00000 0.00807 0.00781 2.76446 R5 2.06101 0.00000 0.00000 -0.00009 -0.00009 2.06092 R6 2.75788 -0.00004 0.00000 0.01370 0.01333 2.77120 R7 2.58979 0.00014 0.00000 -0.01457 -0.01457 2.57522 R8 2.76115 -0.00002 0.00000 0.00385 0.00375 2.76490 R9 2.59236 0.00008 0.00000 -0.01425 -0.01425 2.57811 R10 2.55915 0.00001 0.00000 -0.00344 -0.00317 2.55598 R11 2.05840 0.00000 0.00000 0.00063 0.00063 2.05903 R12 2.06011 0.00000 0.00000 0.00020 0.00020 2.06031 R13 2.04825 0.00003 0.00000 -0.00283 -0.00283 2.04543 R14 2.04580 0.00000 0.00000 -0.00516 -0.00516 2.04064 R15 2.74755 0.00008 0.00000 -0.01703 -0.01703 2.73053 R16 2.69836 0.00001 0.00000 -0.01021 -0.01021 2.68816 R17 4.43976 0.00002 0.00000 0.00970 0.00970 4.44946 R18 2.04804 0.00002 0.00000 -0.00198 -0.00198 2.04606 R19 2.05050 0.00000 0.00000 0.00020 0.00020 2.05069 A1 2.09758 -0.00001 0.00000 0.00137 0.00072 2.09831 A2 2.12718 0.00000 0.00000 0.00087 0.00116 2.12834 A3 2.05842 0.00000 0.00000 -0.00221 -0.00192 2.05650 A4 2.12387 0.00001 0.00000 0.00212 0.00081 2.12468 A5 2.11726 0.00000 0.00000 0.00040 0.00096 2.11822 A6 2.04200 0.00000 0.00000 -0.00273 -0.00217 2.03983 A7 2.06225 0.00000 0.00000 -0.00317 -0.00518 2.05708 A8 2.10292 0.00000 0.00000 -0.00085 -0.00030 2.10263 A9 2.11025 0.00001 0.00000 -0.00113 -0.00056 2.10970 A10 2.05092 0.00000 0.00000 -0.00099 -0.00267 2.04826 A11 2.12262 0.00004 0.00000 -0.00637 -0.00567 2.11694 A12 2.10293 -0.00004 0.00000 0.00995 0.01069 2.11362 A13 2.12252 0.00000 0.00000 0.00149 0.00055 2.12307 A14 2.04206 0.00000 0.00000 -0.00286 -0.00240 2.03966 A15 2.11843 0.00000 0.00000 0.00124 0.00170 2.12013 A16 2.10878 -0.00001 0.00000 0.00141 0.00092 2.10971 A17 2.05330 0.00000 0.00000 -0.00197 -0.00175 2.05155 A18 2.12110 0.00000 0.00000 0.00057 0.00078 2.12188 A19 2.24614 -0.00001 0.00000 0.06171 0.06137 2.30751 A20 1.68578 0.00018 0.00000 -0.04819 -0.04828 1.63749 A21 1.73557 -0.00001 0.00000 -0.00804 -0.00812 1.72745 A22 2.16469 -0.00003 0.00000 0.00605 0.00604 2.17073 A23 2.13124 0.00000 0.00000 -0.00151 -0.00153 2.12970 A24 1.97801 0.00001 0.00000 -0.00318 -0.00320 1.97482 A25 2.12608 0.00000 0.00000 0.03088 0.02243 2.14851 A26 1.71919 0.00011 0.00000 -0.07019 -0.07054 1.64865 A27 2.14680 -0.00001 0.00000 -0.00491 -0.00730 2.13950 A28 1.81257 -0.00014 0.00000 -0.10582 -0.10540 1.70717 A29 1.94785 0.00000 0.00000 0.03078 0.02877 1.97663 A30 1.50392 0.00004 0.00000 0.02843 0.02870 1.53263 D1 -0.02069 0.00001 0.00000 0.01675 0.01694 -0.00375 D2 3.13220 0.00003 0.00000 0.03902 0.03913 -3.11185 D3 3.12314 0.00000 0.00000 0.00421 0.00435 3.12750 D4 -0.00715 0.00001 0.00000 0.02648 0.02655 0.01939 D5 -0.00491 -0.00001 0.00000 0.05202 0.05217 0.04725 D6 3.13767 -0.00001 0.00000 0.04008 0.04013 -3.10539 D7 3.13453 0.00000 0.00000 0.06408 0.06424 -3.08441 D8 -0.00608 0.00000 0.00000 0.05214 0.05221 0.04613 D9 0.02996 0.00001 0.00000 -0.10611 -0.10611 -0.07615 D10 3.03926 0.00003 0.00000 -0.14987 -0.14991 2.88935 D11 -3.12246 -0.00001 0.00000 -0.12744 -0.12733 3.03339 D12 -0.11316 0.00001 0.00000 -0.17121 -0.17114 -0.28430 D13 -0.01434 -0.00003 0.00000 0.12587 0.12575 0.11141 D14 3.00351 -0.00001 0.00000 0.15041 0.15022 -3.12945 D15 -3.02306 -0.00005 0.00000 0.16981 0.16973 -2.85333 D16 -0.00521 -0.00003 0.00000 0.19435 0.19419 0.18898 D17 2.88537 -0.00011 0.00000 -0.05986 -0.05968 2.82569 D18 -0.10071 -0.00001 0.00000 -0.07094 -0.07077 -0.17148 D19 -0.39218 -0.00009 0.00000 -0.10499 -0.10517 -0.49735 D20 2.90492 0.00001 0.00000 -0.11608 -0.11625 2.78867 D21 -0.01009 0.00003 0.00000 -0.06299 -0.06307 -0.07316 D22 -3.13215 0.00002 0.00000 -0.05550 -0.05548 3.09555 D23 -3.02941 0.00001 0.00000 -0.08604 -0.08627 -3.11568 D24 0.13172 -0.00001 0.00000 -0.07854 -0.07868 0.05303 D25 -3.04848 -0.00004 0.00000 0.03566 0.03654 -3.01193 D26 -1.09044 -0.00013 0.00000 -0.13488 -0.13540 -1.22584 D27 0.49689 -0.00002 0.00000 -0.14723 -0.14750 0.34938 D28 -0.03426 -0.00002 0.00000 0.06011 0.06093 0.02667 D29 1.92377 -0.00011 0.00000 -0.11043 -0.11101 1.81276 D30 -2.77209 0.00000 0.00000 -0.12278 -0.12311 -2.89520 D31 0.02035 -0.00001 0.00000 -0.02686 -0.02687 -0.00652 D32 -3.12227 -0.00001 0.00000 -0.01446 -0.01435 -3.13662 D33 3.14156 0.00000 0.00000 -0.03473 -0.03486 3.10670 D34 -0.00106 0.00000 0.00000 -0.02233 -0.02233 -0.02339 D35 0.88253 -0.00002 0.00000 0.17142 0.16822 1.05075 D36 3.07929 -0.00003 0.00000 0.13781 0.14101 -3.06289 D37 -1.26103 -0.00002 0.00000 0.17373 0.17340 -1.08763 D38 -3.11281 0.00003 0.00000 0.21875 0.21577 -2.89703 D39 -0.91605 0.00002 0.00000 0.18514 0.18856 -0.72749 D40 1.02682 0.00003 0.00000 0.22106 0.22095 1.24778 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.555730 0.001800 NO RMS Displacement 0.128090 0.001200 NO Predicted change in Energy=-2.939657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.080262 0.792916 -0.021551 2 6 0 1.851261 1.820377 0.400693 3 6 0 3.170378 1.599623 0.993346 4 6 0 3.601454 0.214751 1.209686 5 6 0 2.741449 -0.846729 0.685870 6 6 0 1.552845 -0.573271 0.101170 7 1 0 4.899632 2.623462 1.803078 8 1 0 0.093469 0.952325 -0.450923 9 1 0 1.503343 2.852350 0.342630 10 1 0 3.091120 -1.870947 0.812033 11 1 0 0.910774 -1.365453 -0.284680 12 1 0 5.208789 -1.073263 1.837334 13 8 0 5.548498 1.993250 -0.040777 14 16 0 6.052789 0.640459 -0.099719 15 8 0 7.312461 0.074358 0.241302 16 6 0 4.044099 2.635072 1.140128 17 6 0 4.811838 -0.071237 1.770427 18 1 0 3.865987 3.604491 0.692021 19 1 0 5.367231 0.649920 2.361264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.352185 0.000000 3 C 2.459548 1.462887 0.000000 4 C 2.864721 2.509119 1.466458 0.000000 5 C 2.438939 2.826166 2.502631 1.463124 0.000000 6 C 1.450815 2.430703 2.851992 2.458980 1.352565 7 H 4.611698 3.450246 2.166618 2.799870 4.236525 8 H 1.087902 2.137427 3.460097 3.950644 3.397159 9 H 2.133751 1.090591 2.184436 3.480055 3.915853 10 H 3.440142 3.915651 3.476207 2.183737 1.089591 11 H 2.180945 3.391720 3.940918 3.459759 2.135980 12 H 4.897225 4.659408 3.465798 2.153241 2.732207 13 O 4.626694 3.727511 2.622938 2.918509 4.058697 14 S 4.975478 4.392659 3.228480 2.811550 3.714008 15 O 6.278990 5.735737 4.477594 3.837844 4.684036 16 C 3.677956 2.453371 1.362750 2.461448 3.745155 17 C 4.228783 3.770860 2.467796 1.364276 2.462553 18 H 4.021741 2.706854 2.143400 3.439228 4.591077 19 H 4.906767 4.192357 2.756683 2.152551 3.455668 6 7 8 9 10 6 C 0.000000 7 H 4.931185 0.000000 8 H 2.182207 5.565287 0.000000 9 H 3.434477 3.704063 2.495509 0.000000 10 H 2.134380 4.944957 4.307184 5.005089 0.000000 11 H 1.090269 6.015078 2.463274 4.305173 2.492431 12 H 4.078012 3.709788 5.958659 5.601331 2.484364 13 O 4.751044 2.053776 5.568579 4.153111 4.658112 14 S 4.665083 2.980388 5.977800 5.077952 3.988726 15 O 5.797606 3.841721 7.305055 6.439981 4.682911 16 C 4.192761 1.082394 4.579361 2.671826 4.617361 17 C 3.695875 2.696327 5.314610 4.640270 2.668023 18 H 4.811801 1.807010 4.751020 2.503973 5.531297 19 H 4.599322 2.103590 5.984347 4.884180 3.733038 11 12 13 14 15 11 H 0.000000 12 H 4.802213 0.000000 13 O 5.731392 3.611953 0.000000 14 S 5.522519 2.720543 1.444932 0.000000 15 O 6.582652 2.879198 2.621694 1.422511 0.000000 16 C 5.277500 3.948968 2.017347 3.090395 4.248215 17 C 4.595298 1.079862 2.843454 2.354552 2.934711 18 H 5.864092 4.999624 2.442116 3.767551 4.954106 19 H 5.560824 1.808028 2.758114 2.554705 2.934182 16 17 18 19 16 C 0.000000 17 C 2.882847 0.000000 18 H 1.082726 3.945702 0.000000 19 H 2.680053 1.085181 3.710740 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020460 0.119084 -0.576805 2 6 0 -2.229020 1.123944 -0.138306 3 6 0 -0.925531 0.865758 0.473492 4 6 0 -0.534811 -0.530959 0.690324 5 6 0 -1.414554 -1.567051 0.148754 6 6 0 -2.586313 -1.259690 -0.452862 7 1 0 0.817642 1.839921 1.314081 8 1 0 -3.995930 0.306441 -1.020525 9 1 0 -2.548444 2.165046 -0.197156 10 1 0 -1.094221 -2.600718 0.275757 11 1 0 -3.243192 -2.032938 -0.851967 12 1 0 1.027848 -1.863837 1.336839 13 8 0 1.477872 1.199984 -0.522376 14 16 0 1.946870 -0.165521 -0.579530 15 8 0 3.185639 -0.766342 -0.221758 16 6 0 -0.026959 1.876964 0.638171 17 6 0 0.658755 -0.851330 1.268263 18 1 0 -0.172306 2.852561 0.191651 19 1 0 1.223949 -0.147588 1.870690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9773567 0.7093072 0.6018151 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 338.2395835963 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999312 0.034718 -0.000550 -0.013052 Ang= 4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.811904129137E-04 A.U. after 15 cycles NFock= 14 Conv=0.76D-08 -V/T= 1.0000 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 -0.000553818 -0.002174013 -0.000228428 2 6 0.002740020 0.000118633 0.001265253 3 6 -0.007354292 -0.010117931 -0.006107086 4 6 -0.009146662 0.003886366 0.004148616 5 6 0.001047208 0.000303964 0.001628409 6 6 -0.001287673 0.001263622 -0.000406494 7 1 0.000361797 0.000922427 0.003942190 8 1 0.000158658 -0.000097310 0.000033935 9 1 0.000705771 -0.000004219 -0.001110256 10 1 0.000067663 0.000147614 -0.000263278 11 1 -0.000033757 0.000080310 0.000151343 12 1 -0.001857456 -0.001829423 0.004203094 13 8 0.002239101 0.004077066 -0.009323498 14 16 0.003389856 -0.003383492 -0.000992159 15 8 0.001407308 0.000547516 0.000130110 16 6 0.003423730 0.006969218 0.005929579 17 6 0.006590196 -0.000475406 -0.006883683 18 1 -0.001121417 0.001617726 0.001071428 19 1 -0.000776234 -0.001852669 0.002810926 ------------------------------------------------------------------- Cartesian Forces: Max 0.010117931 RMS 0.003535074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025475529 RMS 0.004646215 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08277 0.00667 0.00765 0.00850 0.01084 Eigenvalues --- 0.01695 0.01856 0.02089 0.02233 0.02311 Eigenvalues --- 0.02600 0.02863 0.03036 0.03373 0.04255 Eigenvalues --- 0.04940 0.06560 0.07827 0.08674 0.10031 Eigenvalues --- 0.10328 0.10795 0.10937 0.11096 0.11245 Eigenvalues --- 0.12046 0.13951 0.14764 0.14809 0.16561 Eigenvalues --- 0.16937 0.18424 0.24104 0.25637 0.26190 Eigenvalues --- 0.26482 0.26646 0.27411 0.27612 0.27814 Eigenvalues --- 0.27976 0.39614 0.40046 0.40688 0.44059 Eigenvalues --- 0.47817 0.50403 0.64123 0.65427 0.70316 Eigenvalues --- 0.75121 Eigenvectors required to have negative eigenvalues: R17 D19 D26 D27 D17 1 -0.42380 -0.35609 0.28970 0.28487 -0.25954 D29 D30 A28 R15 A20 1 0.25170 0.24687 0.22910 0.17667 -0.16834 RFO step: Lambda0=3.209625137D-03 Lambda=-8.09444688D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07856821 RMS(Int)= 0.00229931 Iteration 2 RMS(Cart)= 0.00353761 RMS(Int)= 0.00072161 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00072160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55526 0.00115 0.00000 0.00507 0.00511 2.56037 R2 2.74164 -0.00218 0.00000 -0.00687 -0.00675 2.73489 R3 2.05584 -0.00017 0.00000 -0.00050 -0.00050 2.05533 R4 2.76446 -0.00180 0.00000 -0.00974 -0.00982 2.75464 R5 2.06092 -0.00017 0.00000 -0.00006 -0.00006 2.06085 R6 2.77120 -0.00082 0.00000 -0.01526 -0.01538 2.75582 R7 2.57522 0.01011 0.00000 0.01954 0.01954 2.59476 R8 2.76490 -0.00074 0.00000 -0.00764 -0.00768 2.75723 R9 2.57811 0.00623 0.00000 0.01719 0.01719 2.59529 R10 2.55598 0.00028 0.00000 0.00443 0.00451 2.56049 R11 2.05903 -0.00015 0.00000 -0.00081 -0.00081 2.05822 R12 2.06031 -0.00009 0.00000 -0.00026 -0.00026 2.06005 R13 2.04543 0.00269 0.00000 0.00399 0.00399 2.04942 R14 2.04064 0.00128 0.00000 0.00392 0.00392 2.04456 R15 2.73053 0.00266 0.00000 0.01743 0.01743 2.74795 R16 2.68816 0.00106 0.00000 0.00769 0.00769 2.69585 R17 4.44946 0.01217 0.00000 -0.03204 -0.03204 4.41742 R18 2.04606 0.00119 0.00000 0.00235 0.00235 2.04841 R19 2.05069 -0.00010 0.00000 0.00106 0.00106 2.05176 A1 2.09831 -0.00025 0.00000 -0.00005 -0.00025 2.09806 A2 2.12834 0.00020 0.00000 -0.00219 -0.00209 2.12625 A3 2.05650 0.00004 0.00000 0.00225 0.00235 2.05884 A4 2.12468 0.00126 0.00000 -0.00003 -0.00043 2.12425 A5 2.11822 -0.00057 0.00000 -0.00254 -0.00234 2.11587 A6 2.03983 -0.00072 0.00000 0.00273 0.00292 2.04276 A7 2.05708 -0.00118 0.00000 0.00305 0.00241 2.05948 A8 2.10263 -0.00085 0.00000 0.00259 0.00278 2.10540 A9 2.10970 0.00267 0.00000 -0.00188 -0.00169 2.10801 A10 2.04826 0.00070 0.00000 0.00775 0.00717 2.05543 A11 2.11694 0.00351 0.00000 -0.00785 -0.00765 2.10929 A12 2.11362 -0.00413 0.00000 -0.00168 -0.00148 2.11213 A13 2.12307 0.00045 0.00000 -0.00263 -0.00294 2.12012 A14 2.03966 -0.00022 0.00000 0.00354 0.00367 2.04334 A15 2.12013 -0.00020 0.00000 -0.00069 -0.00055 2.11958 A16 2.10971 -0.00068 0.00000 -0.00120 -0.00136 2.10834 A17 2.05155 0.00031 0.00000 0.00268 0.00274 2.05429 A18 2.12188 0.00038 0.00000 -0.00139 -0.00133 2.12055 A19 2.30751 -0.00334 0.00000 -0.03513 -0.03577 2.27174 A20 1.63749 0.02548 0.00000 0.04647 0.04627 1.68376 A21 1.72745 0.00095 0.00000 0.01022 0.01003 1.73748 A22 2.17073 -0.00042 0.00000 -0.00769 -0.00811 2.16262 A23 2.12970 -0.00003 0.00000 -0.00383 -0.00425 2.12545 A24 1.97482 -0.00002 0.00000 0.00523 0.00480 1.97961 A25 2.14851 -0.00006 0.00000 0.00343 -0.00143 2.14708 A26 1.64865 0.01208 0.00000 0.04533 0.04471 1.69336 A27 2.13950 -0.00100 0.00000 -0.00388 -0.00630 2.13321 A28 1.70717 -0.00933 0.00000 0.07659 0.07595 1.78312 A29 1.97663 -0.00049 0.00000 -0.02726 -0.03000 1.94662 A30 1.53263 0.00387 0.00000 0.01010 0.01036 1.54298 D1 -0.00375 0.00085 0.00000 -0.00645 -0.00642 -0.01017 D2 -3.11185 0.00195 0.00000 -0.01274 -0.01276 -3.12461 D3 3.12750 -0.00044 0.00000 -0.00588 -0.00580 3.12169 D4 0.01939 0.00066 0.00000 -0.01217 -0.01215 0.00725 D5 0.04725 -0.00136 0.00000 -0.02854 -0.02845 0.01881 D6 -3.10539 -0.00093 0.00000 -0.02039 -0.02030 -3.12569 D7 -3.08441 -0.00012 0.00000 -0.02906 -0.02901 -3.11343 D8 0.04613 0.00030 0.00000 -0.02092 -0.02087 0.02527 D9 -0.07615 0.00146 0.00000 0.05745 0.05736 -0.01879 D10 2.88935 0.00579 0.00000 0.08103 0.08099 2.97034 D11 3.03339 0.00040 0.00000 0.06338 0.06336 3.09674 D12 -0.28430 0.00473 0.00000 0.08696 0.08699 -0.19732 D13 0.11141 -0.00317 0.00000 -0.07281 -0.07288 0.03853 D14 -3.12945 -0.00254 0.00000 -0.09304 -0.09309 3.06064 D15 -2.85333 -0.00714 0.00000 -0.09697 -0.09702 -2.95036 D16 0.18898 -0.00651 0.00000 -0.11720 -0.11723 0.07176 D17 2.82569 -0.00459 0.00000 -0.02273 -0.02265 2.80304 D18 -0.17148 -0.00038 0.00000 0.03374 0.03375 -0.13772 D19 -0.49735 -0.00054 0.00000 0.00209 0.00207 -0.49528 D20 2.78867 0.00367 0.00000 0.05856 0.05848 2.84714 D21 -0.07316 0.00270 0.00000 0.04183 0.04179 -0.03137 D22 3.09555 0.00118 0.00000 0.03295 0.03295 3.12850 D23 -3.11568 0.00161 0.00000 0.06239 0.06240 -3.05328 D24 0.05303 0.00009 0.00000 0.05351 0.05356 0.10660 D25 -3.01193 -0.00856 0.00000 -0.03742 -0.03706 -3.04899 D26 -1.22584 -0.01163 0.00000 0.08737 0.08742 -1.13842 D27 0.34938 0.00061 0.00000 0.12806 0.12752 0.47691 D28 0.02667 -0.00761 0.00000 -0.05789 -0.05745 -0.03078 D29 1.81276 -0.01069 0.00000 0.06690 0.06703 1.87979 D30 -2.89520 0.00156 0.00000 0.10759 0.10713 -2.78806 D31 -0.00652 -0.00053 0.00000 0.00919 0.00928 0.00276 D32 -3.13662 -0.00097 0.00000 0.00068 0.00079 -3.13583 D33 3.10670 0.00107 0.00000 0.01854 0.01856 3.12527 D34 -0.02339 0.00062 0.00000 0.01004 0.01008 -0.01332 D35 1.05075 -0.00417 0.00000 -0.09694 -0.09829 0.95246 D36 -3.06289 -0.00334 0.00000 -0.06908 -0.06821 -3.13110 D37 -1.08763 -0.00348 0.00000 -0.09394 -0.09407 -1.18170 D38 -2.89703 -0.00021 0.00000 -0.11788 -0.11882 -3.01586 D39 -0.72749 0.00062 0.00000 -0.09002 -0.08874 -0.81623 D40 1.24778 0.00048 0.00000 -0.11488 -0.11461 1.13316 Item Value Threshold Converged? Maximum Force 0.025476 0.000450 NO RMS Force 0.004646 0.000300 NO Maximum Displacement 0.343881 0.001800 NO RMS Displacement 0.077447 0.001200 NO Predicted change in Energy=-3.016435D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.088957 0.793106 -0.045104 2 6 0 1.889509 1.814074 0.345369 3 6 0 3.182430 1.576222 0.975167 4 6 0 3.590458 0.194359 1.200253 5 6 0 2.698256 -0.862229 0.734999 6 6 0 1.511607 -0.577784 0.146058 7 1 0 4.880797 2.577011 1.890030 8 1 0 0.116017 0.968311 -0.498583 9 1 0 1.580930 2.852956 0.223645 10 1 0 3.019901 -1.890022 0.897664 11 1 0 0.842303 -1.366960 -0.196906 12 1 0 5.204900 -1.111297 1.804348 13 8 0 5.497799 2.031537 -0.132021 14 16 0 6.070789 0.695128 -0.116057 15 8 0 7.371509 0.256332 0.272168 16 6 0 4.061708 2.610763 1.180027 17 6 0 4.834681 -0.099866 1.701738 18 1 0 3.883954 3.599943 0.773926 19 1 0 5.381175 0.590871 2.336612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354890 0.000000 3 C 2.457001 1.457692 0.000000 4 C 2.857782 2.499506 1.458319 0.000000 5 C 2.436911 2.822850 2.497628 1.459062 0.000000 6 C 1.447244 2.429716 2.849353 2.455433 1.354953 7 H 4.615745 3.451935 2.173247 2.796032 4.233905 8 H 1.087636 2.138420 3.456065 3.944209 3.397140 9 H 2.134771 1.090556 2.181659 3.472765 3.913118 10 H 3.437518 3.911923 3.470918 2.182142 1.089163 11 H 2.179396 3.392592 3.938562 3.455738 2.137233 12 H 4.897776 4.655989 3.464200 2.162428 2.736568 13 O 4.580301 3.646224 2.606551 2.964478 4.118622 14 S 4.983301 4.352937 3.210874 2.852278 3.810989 15 O 6.313418 5.699495 4.447999 3.893781 4.827492 16 C 3.693517 2.459638 1.373088 2.462010 3.757489 17 C 4.228392 3.765228 2.463150 1.373371 2.465784 18 H 4.044891 2.711236 2.151297 3.444691 4.617182 19 H 4.912901 4.201548 2.767477 2.157591 3.445971 6 7 8 9 10 6 C 0.000000 7 H 4.934127 0.000000 8 H 2.180285 5.567451 0.000000 9 H 3.432317 3.707034 2.493887 0.000000 10 H 2.135844 4.939849 4.307217 5.002078 0.000000 11 H 1.090134 6.018276 2.464142 4.304663 2.492711 12 H 4.083500 3.703512 5.960285 5.598846 2.490524 13 O 4.772380 2.183328 5.498036 4.017846 4.751722 14 S 4.740797 2.996990 5.973296 4.993040 4.125355 15 O 5.920312 3.769174 7.330971 6.346306 4.892298 16 C 4.211762 1.084504 4.591716 2.669753 4.628408 17 C 3.700185 2.683887 5.314904 4.635818 2.672943 18 H 4.845167 1.812670 4.768869 2.482884 5.558922 19 H 4.597590 2.096322 5.991884 4.901379 3.714972 11 12 13 14 15 11 H 0.000000 12 H 4.806520 0.000000 13 O 5.764342 3.703069 0.000000 14 S 5.621015 2.775047 1.454154 0.000000 15 O 6.744304 2.985327 2.612568 1.426580 0.000000 16 C 5.299320 3.943399 2.029614 3.063642 4.162011 17 C 4.598854 1.081936 2.888820 2.337596 2.933606 18 H 5.904598 5.000245 2.425929 3.743296 4.857420 19 H 5.554563 1.792137 2.860641 2.549906 2.887087 16 17 18 19 16 C 0.000000 17 C 2.866562 0.000000 18 H 1.083970 3.931068 0.000000 19 H 2.675564 1.085742 3.706504 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009789 0.225493 -0.587635 2 6 0 -2.157180 1.175844 -0.134185 3 6 0 -0.892096 0.829724 0.501921 4 6 0 -0.570848 -0.583636 0.662882 5 6 0 -1.515710 -1.560278 0.131591 6 6 0 -2.672690 -1.176125 -0.459780 7 1 0 0.846045 1.679956 1.491352 8 1 0 -3.962370 0.481168 -1.046081 9 1 0 -2.401361 2.236160 -0.207792 10 1 0 -1.258560 -2.612355 0.246837 11 1 0 -3.381402 -1.905638 -0.852118 12 1 0 0.952252 -2.012374 1.224102 13 8 0 1.465604 1.199301 -0.546303 14 16 0 1.957928 -0.168295 -0.589424 15 8 0 3.223187 -0.703237 -0.204601 16 6 0 0.043208 1.798076 0.771874 17 6 0 0.644577 -0.976665 1.167279 18 1 0 -0.068273 2.815074 0.413714 19 1 0 1.219663 -0.352380 1.844318 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9996591 0.7003551 0.5977838 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.8031850169 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.023159 -0.000163 0.009650 Ang= -2.88 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) = -0.330264244121E-02 A.U. after 17 cycles NFock= 16 Conv=0.33D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000350486 -0.000756870 0.000400870 2 6 0.000964629 0.000296143 0.000356281 3 6 -0.002526026 -0.003909364 -0.002682920 4 6 -0.001436337 0.001711183 0.002263756 5 6 0.000456438 0.000210697 0.000303053 6 6 -0.000277551 0.000501958 -0.000322268 7 1 0.000500952 -0.000337120 -0.000272147 8 1 0.000071872 -0.000019818 -0.000142569 9 1 0.000403191 0.000032351 -0.000765710 10 1 0.000045318 0.000018492 -0.000051418 11 1 -0.000119184 0.000013343 0.000187821 12 1 -0.001571545 -0.000402528 0.000276823 13 8 -0.003149372 0.002840601 0.000523380 14 16 0.001151747 -0.003336409 0.001037646 15 8 0.000295781 0.000603824 0.000394233 16 6 0.002454724 0.002046589 0.000930922 17 6 0.003145064 0.000422150 -0.003044928 18 1 -0.000338748 0.000551121 0.000427323 19 1 0.000279533 -0.000486343 0.000179849 ------------------------------------------------------------------- Cartesian Forces: Max 0.003909364 RMS 0.001386073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003979821 RMS 0.001060798 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11429 0.00666 0.00763 0.00863 0.01093 Eigenvalues --- 0.01713 0.01873 0.02102 0.02238 0.02315 Eigenvalues --- 0.02593 0.02839 0.03036 0.03295 0.04295 Eigenvalues --- 0.05096 0.06622 0.07954 0.08777 0.10138 Eigenvalues --- 0.10336 0.10809 0.10938 0.11099 0.11247 Eigenvalues --- 0.12358 0.14093 0.14773 0.14874 0.16596 Eigenvalues --- 0.18208 0.18489 0.24136 0.25645 0.26192 Eigenvalues --- 0.26485 0.26672 0.27421 0.27614 0.27819 Eigenvalues --- 0.27977 0.39619 0.40115 0.40747 0.44114 Eigenvalues --- 0.47808 0.50397 0.64139 0.65451 0.70318 Eigenvalues --- 0.75085 Eigenvectors required to have negative eigenvalues: R17 D19 D26 D27 D17 1 0.35973 0.35613 -0.31406 -0.27153 0.27028 D29 A28 D30 R15 A20 1 -0.26707 -0.26574 -0.22454 -0.18977 0.18596 RFO step: Lambda0=4.057240101D-04 Lambda=-1.05458023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03778687 RMS(Int)= 0.00089499 Iteration 2 RMS(Cart)= 0.00131985 RMS(Int)= 0.00013864 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00013863 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56037 0.00048 0.00000 -0.00126 -0.00126 2.55911 R2 2.73489 -0.00034 0.00000 0.00135 0.00134 2.73623 R3 2.05533 -0.00001 0.00000 0.00000 0.00000 2.05534 R4 2.75464 -0.00084 0.00000 0.00059 0.00060 2.75524 R5 2.06085 0.00000 0.00000 0.00007 0.00007 2.06092 R6 2.75582 -0.00170 0.00000 0.00207 0.00208 2.75791 R7 2.59476 0.00354 0.00000 -0.00265 -0.00265 2.59211 R8 2.75723 -0.00046 0.00000 0.00519 0.00520 2.76243 R9 2.59529 -0.00002 0.00000 -0.00378 -0.00378 2.59151 R10 2.56049 0.00036 0.00000 -0.00155 -0.00155 2.55894 R11 2.05822 -0.00001 0.00000 0.00020 0.00020 2.05842 R12 2.06005 0.00000 0.00000 0.00013 0.00013 2.06018 R13 2.04942 0.00021 0.00000 -0.00071 -0.00071 2.04870 R14 2.04456 -0.00014 0.00000 0.00022 0.00022 2.04478 R15 2.74795 0.00385 0.00000 0.00170 0.00170 2.74965 R16 2.69585 0.00019 0.00000 0.00086 0.00086 2.69671 R17 4.41742 -0.00238 0.00000 0.04164 0.04164 4.45906 R18 2.04841 0.00040 0.00000 0.00029 0.00029 2.04870 R19 2.05176 -0.00006 0.00000 -0.00170 -0.00170 2.05006 A1 2.09806 -0.00013 0.00000 -0.00092 -0.00102 2.09704 A2 2.12625 0.00008 0.00000 0.00151 0.00150 2.12775 A3 2.05884 0.00005 0.00000 -0.00046 -0.00046 2.05838 A4 2.12425 -0.00033 0.00000 -0.00110 -0.00118 2.12307 A5 2.11587 0.00021 0.00000 0.00217 0.00217 2.11804 A6 2.04276 0.00013 0.00000 -0.00074 -0.00074 2.04202 A7 2.05948 0.00057 0.00000 0.00574 0.00561 2.06509 A8 2.10540 0.00078 0.00000 -0.00174 -0.00183 2.10358 A9 2.10801 -0.00136 0.00000 -0.00055 -0.00062 2.10739 A10 2.05543 0.00023 0.00000 -0.00743 -0.00750 2.04793 A11 2.10929 -0.00139 0.00000 0.01803 0.01800 2.12729 A12 2.11213 0.00108 0.00000 -0.01218 -0.01218 2.09996 A13 2.12012 -0.00027 0.00000 0.00314 0.00308 2.12320 A14 2.04334 0.00011 0.00000 -0.00164 -0.00161 2.04172 A15 2.11958 0.00016 0.00000 -0.00145 -0.00143 2.11815 A16 2.10834 -0.00007 0.00000 0.00098 0.00090 2.10924 A17 2.05429 0.00001 0.00000 -0.00156 -0.00154 2.05275 A18 2.12055 0.00007 0.00000 0.00061 0.00063 2.12118 A19 2.27174 0.00089 0.00000 -0.01641 -0.01645 2.25530 A20 1.68376 -0.00398 0.00000 -0.00547 -0.00548 1.67828 A21 1.73748 0.00032 0.00000 0.00079 0.00078 1.73826 A22 2.16262 -0.00020 0.00000 0.00349 0.00298 2.16559 A23 2.12545 0.00016 0.00000 0.00731 0.00680 2.13225 A24 1.97961 0.00003 0.00000 -0.00110 -0.00161 1.97800 A25 2.14708 0.00001 0.00000 -0.02407 -0.02433 2.12274 A26 1.69336 -0.00301 0.00000 0.01415 0.01428 1.70764 A27 2.13321 -0.00008 0.00000 0.01279 0.01280 2.14600 A28 1.78312 0.00333 0.00000 0.03062 0.03090 1.81402 A29 1.94662 0.00011 0.00000 0.01150 0.01183 1.95846 A30 1.54298 -0.00013 0.00000 -0.04532 -0.04516 1.49782 D1 -0.01017 -0.00028 0.00000 -0.01770 -0.01763 -0.02780 D2 -3.12461 -0.00052 0.00000 -0.03285 -0.03284 3.12573 D3 3.12169 0.00001 0.00000 -0.00168 -0.00161 3.12008 D4 0.00725 -0.00022 0.00000 -0.01683 -0.01682 -0.00957 D5 0.01881 -0.00003 0.00000 -0.01097 -0.01092 0.00788 D6 -3.12569 0.00010 0.00000 -0.00190 -0.00192 -3.12760 D7 -3.11343 -0.00032 0.00000 -0.02639 -0.02632 -3.13975 D8 0.02527 -0.00018 0.00000 -0.01733 -0.01732 0.00795 D9 -0.01879 0.00027 0.00000 0.03181 0.03180 0.01302 D10 2.97034 0.00009 0.00000 0.05720 0.05718 3.02752 D11 3.09674 0.00050 0.00000 0.04641 0.04642 -3.14002 D12 -0.19732 0.00031 0.00000 0.07179 0.07181 -0.12551 D13 0.03853 0.00004 0.00000 -0.01841 -0.01841 0.02012 D14 3.06064 -0.00058 0.00000 -0.03417 -0.03427 3.02637 D15 -2.95036 0.00002 0.00000 -0.04373 -0.04374 -2.99410 D16 0.07176 -0.00059 0.00000 -0.05950 -0.05960 0.01215 D17 2.80304 0.00053 0.00000 0.09240 0.09248 2.89552 D18 -0.13772 0.00059 0.00000 0.03034 0.03036 -0.10736 D19 -0.49528 0.00052 0.00000 0.11904 0.11902 -0.37626 D20 2.84714 0.00057 0.00000 0.05698 0.05690 2.90405 D21 -0.03137 -0.00033 0.00000 -0.00881 -0.00880 -0.04017 D22 3.12850 -0.00026 0.00000 -0.01150 -0.01146 3.11704 D23 -3.05328 0.00047 0.00000 0.00481 0.00463 -3.04865 D24 0.10660 0.00054 0.00000 0.00211 0.00197 0.10857 D25 -3.04899 0.00069 0.00000 -0.01744 -0.01725 -3.06624 D26 -1.13842 0.00263 0.00000 0.02241 0.02231 -1.11611 D27 0.47691 0.00055 0.00000 -0.02066 -0.02066 0.45625 D28 -0.03078 -0.00001 0.00000 -0.03330 -0.03317 -0.06395 D29 1.87979 0.00193 0.00000 0.00655 0.00639 1.88618 D30 -2.78806 -0.00015 0.00000 -0.03651 -0.03658 -2.82464 D31 0.00276 0.00033 0.00000 0.02421 0.02418 0.02694 D32 -3.13583 0.00019 0.00000 0.01481 0.01482 -3.12100 D33 3.12527 0.00026 0.00000 0.02703 0.02696 -3.13096 D34 -0.01332 0.00012 0.00000 0.01762 0.01760 0.00428 D35 0.95246 -0.00073 0.00000 -0.05058 -0.05078 0.90169 D36 -3.13110 -0.00076 0.00000 -0.06180 -0.06147 3.09062 D37 -1.18170 -0.00050 0.00000 -0.05832 -0.05849 -1.24019 D38 -3.01586 -0.00101 0.00000 -0.06956 -0.06973 -3.08559 D39 -0.81623 -0.00105 0.00000 -0.08078 -0.08043 -0.89666 D40 1.13316 -0.00078 0.00000 -0.07729 -0.07745 1.05572 Item Value Threshold Converged? Maximum Force 0.003980 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.149835 0.001800 NO RMS Displacement 0.037660 0.001200 NO Predicted change in Energy=-3.681244D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.086473 0.793719 -0.047468 2 6 0 1.895482 1.815127 0.321513 3 6 0 3.178645 1.577976 0.971928 4 6 0 3.590718 0.197960 1.207851 5 6 0 2.691603 -0.859034 0.748229 6 6 0 1.500628 -0.576759 0.168940 7 1 0 4.894544 2.556269 1.878587 8 1 0 0.119725 0.966093 -0.515059 9 1 0 1.609648 2.854254 0.154452 10 1 0 3.015749 -1.886902 0.906092 11 1 0 0.823138 -1.366687 -0.155965 12 1 0 5.161748 -1.139815 1.799339 13 8 0 5.489463 2.014652 -0.170498 14 16 0 6.099219 0.694114 -0.131040 15 8 0 7.406178 0.316263 0.299685 16 6 0 4.039063 2.618102 1.215517 17 6 0 4.835817 -0.113746 1.690782 18 1 0 3.848319 3.621933 0.853215 19 1 0 5.421518 0.568936 2.297235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354221 0.000000 3 C 2.455893 1.458008 0.000000 4 C 2.863913 2.504925 1.459421 0.000000 5 C 2.437452 2.822593 2.495250 1.461813 0.000000 6 C 1.447953 2.429054 2.846650 2.459269 1.354133 7 H 4.617106 3.459500 2.173337 2.776953 4.218406 8 H 1.087638 2.138697 3.455796 3.950474 3.397284 9 H 2.135482 1.090594 2.181491 3.477095 3.913017 10 H 3.437603 3.911744 3.469330 2.183643 1.089267 11 H 2.179099 3.391437 3.935937 3.459424 2.136922 12 H 4.874128 4.645874 3.464635 2.146540 2.699128 13 O 4.570792 3.632986 2.614518 2.967399 4.114627 14 S 5.014432 4.374114 3.244611 2.886412 3.846717 15 O 6.347216 5.710939 4.462719 3.923837 4.879522 16 C 3.693412 2.457428 1.371684 2.461334 3.758256 17 C 4.231145 3.773727 2.474852 1.371370 2.457950 18 H 4.054358 2.713085 2.154139 3.451915 4.629048 19 H 4.933637 4.229586 2.793757 2.162455 3.448327 6 7 8 9 10 6 C 0.000000 7 H 4.925182 0.000000 8 H 2.180628 5.572889 0.000000 9 H 3.432775 3.721824 2.496651 0.000000 10 H 2.134352 4.921116 4.306530 5.002063 0.000000 11 H 1.090203 6.008771 2.462844 4.304799 2.491210 12 H 4.047102 3.706577 5.934078 5.592464 2.441586 13 O 4.768799 2.201370 5.481997 3.982900 4.743462 14 S 4.780392 2.992903 5.997982 4.990386 4.152718 15 O 5.974119 3.717373 7.360603 6.329474 4.949498 16 C 4.212614 1.084127 4.591867 2.661519 4.630116 17 C 3.695115 2.677256 5.317266 4.645159 2.659411 18 H 4.858899 1.811522 4.777874 2.467641 5.571645 19 H 4.606044 2.098204 6.014627 4.934020 3.708658 11 12 13 14 15 11 H 0.000000 12 H 4.764265 0.000000 13 O 5.762661 3.733406 0.000000 14 S 5.664322 2.822855 1.455054 0.000000 15 O 6.810018 3.067016 2.603726 1.427037 0.000000 16 C 5.301102 3.965251 2.094959 3.123971 4.180272 17 C 4.591506 1.082050 2.902016 2.359631 2.954118 18 H 5.920853 5.029363 2.514894 3.821967 4.887965 19 H 5.559670 1.798669 2.860842 2.524176 2.827175 16 17 18 19 16 C 0.000000 17 C 2.885081 0.000000 18 H 1.084123 3.953729 0.000000 19 H 2.698218 1.084844 3.725713 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015271 0.237407 -0.592918 2 6 0 -2.152064 1.181972 -0.149539 3 6 0 -0.899372 0.826062 0.506112 4 6 0 -0.578453 -0.588790 0.664586 5 6 0 -1.531963 -1.557729 0.127119 6 6 0 -2.691292 -1.166913 -0.453308 7 1 0 0.855343 1.638469 1.498265 8 1 0 -3.959903 0.497943 -1.064879 9 1 0 -2.369525 2.245158 -0.257905 10 1 0 -1.275389 -2.611567 0.227612 11 1 0 -3.409794 -1.891791 -0.836515 12 1 0 0.894449 -2.055830 1.199364 13 8 0 1.456517 1.183304 -0.569932 14 16 0 1.982325 -0.173073 -0.600709 15 8 0 3.254446 -0.657580 -0.172460 16 6 0 0.018810 1.793495 0.826319 17 6 0 0.634994 -1.006606 1.147942 18 1 0 -0.102035 2.827138 0.522506 19 1 0 1.249608 -0.399534 1.804142 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9979104 0.6915556 0.5929106 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.2001616725 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003489 0.001109 -0.000066 Ang= -0.42 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) = -0.366490207057E-02 A.U. after 16 cycles NFock= 15 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000145686 0.000779274 -0.000031538 2 6 -0.000925062 -0.000256408 -0.000416661 3 6 0.003023337 0.003536605 0.001339989 4 6 0.001381542 -0.001319521 -0.000730370 5 6 -0.000757631 -0.000285641 0.000484844 6 6 0.000436387 -0.000553703 -0.000000170 7 1 -0.000333171 0.000013221 -0.000052431 8 1 0.000000483 0.000032168 -0.000012657 9 1 -0.000040552 -0.000007714 -0.000024954 10 1 -0.000182504 -0.000029741 0.000293536 11 1 0.000009705 -0.000021220 0.000049334 12 1 0.000707200 0.000084828 0.000037168 13 8 0.002252560 -0.002914731 -0.000779686 14 16 -0.000942089 0.002903197 -0.000583300 15 8 -0.000214335 0.000271167 -0.000009805 16 6 -0.002354518 -0.001780546 -0.000064450 17 6 -0.002043862 0.000525341 -0.000287240 18 1 -0.000055991 -0.000405520 0.000193938 19 1 -0.000107184 -0.000571056 0.000594454 ------------------------------------------------------------------- Cartesian Forces: Max 0.003536605 RMS 0.001104953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003568089 RMS 0.000796709 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09338 0.00627 0.00744 0.00840 0.01087 Eigenvalues --- 0.01764 0.01866 0.02192 0.02251 0.02290 Eigenvalues --- 0.02542 0.02729 0.03024 0.03109 0.04270 Eigenvalues --- 0.05024 0.06585 0.07980 0.08753 0.10119 Eigenvalues --- 0.10331 0.10806 0.10939 0.11097 0.11248 Eigenvalues --- 0.12184 0.14112 0.14771 0.14841 0.16600 Eigenvalues --- 0.17506 0.18551 0.24238 0.25652 0.26192 Eigenvalues --- 0.26482 0.26680 0.27416 0.27614 0.27820 Eigenvalues --- 0.27977 0.39637 0.40123 0.40795 0.44121 Eigenvalues --- 0.47852 0.50449 0.64140 0.65546 0.70333 Eigenvalues --- 0.75206 Eigenvectors required to have negative eigenvalues: D19 R17 D17 D26 A28 1 0.42869 0.33727 0.33686 -0.28267 -0.28007 D27 D29 R15 A20 A26 1 -0.24146 -0.21447 -0.19550 0.18773 0.17807 RFO step: Lambda0=2.117997912D-04 Lambda=-3.31105003D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02317830 RMS(Int)= 0.00019882 Iteration 2 RMS(Cart)= 0.00036198 RMS(Int)= 0.00003205 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55911 -0.00037 0.00000 -0.00007 -0.00005 2.55905 R2 2.73623 0.00053 0.00000 0.00004 0.00006 2.73630 R3 2.05534 0.00001 0.00000 0.00006 0.00006 2.05540 R4 2.75524 0.00083 0.00000 0.00132 0.00131 2.75655 R5 2.06092 0.00001 0.00000 0.00008 0.00008 2.06100 R6 2.75791 0.00128 0.00000 -0.00006 -0.00008 2.75783 R7 2.59211 -0.00335 0.00000 -0.00208 -0.00208 2.59003 R8 2.76243 0.00039 0.00000 -0.00146 -0.00148 2.76094 R9 2.59151 -0.00075 0.00000 0.00097 0.00097 2.59249 R10 2.55894 -0.00031 0.00000 0.00027 0.00027 2.55921 R11 2.05842 0.00002 0.00000 -0.00003 -0.00003 2.05839 R12 2.06018 -0.00001 0.00000 -0.00008 -0.00008 2.06010 R13 2.04870 -0.00030 0.00000 -0.00038 -0.00038 2.04832 R14 2.04478 0.00014 0.00000 0.00101 0.00101 2.04579 R15 2.74965 -0.00357 0.00000 -0.00225 -0.00225 2.74740 R16 2.69671 -0.00027 0.00000 0.00148 0.00148 2.69819 R17 4.45906 0.00174 0.00000 -0.02092 -0.02092 4.43813 R18 2.04870 -0.00043 0.00000 -0.00066 -0.00066 2.04804 R19 2.05006 -0.00008 0.00000 0.00050 0.00050 2.05055 A1 2.09704 0.00018 0.00000 0.00063 0.00060 2.09764 A2 2.12775 -0.00012 0.00000 -0.00064 -0.00064 2.12711 A3 2.05838 -0.00006 0.00000 0.00004 0.00005 2.05844 A4 2.12307 0.00018 0.00000 0.00089 0.00083 2.12391 A5 2.11804 -0.00014 0.00000 -0.00089 -0.00087 2.11717 A6 2.04202 -0.00004 0.00000 0.00000 0.00003 2.04204 A7 2.06509 -0.00055 0.00000 -0.00289 -0.00299 2.06210 A8 2.10358 -0.00036 0.00000 -0.00052 -0.00048 2.10310 A9 2.10739 0.00094 0.00000 0.00271 0.00276 2.11015 A10 2.04793 0.00009 0.00000 0.00341 0.00328 2.05121 A11 2.12729 0.00031 0.00000 -0.00549 -0.00545 2.12184 A12 2.09996 -0.00034 0.00000 0.00341 0.00345 2.10340 A13 2.12320 0.00005 0.00000 -0.00073 -0.00081 2.12239 A14 2.04172 0.00002 0.00000 0.00037 0.00041 2.04213 A15 2.11815 -0.00007 0.00000 0.00031 0.00035 2.11850 A16 2.10924 0.00006 0.00000 -0.00043 -0.00048 2.10877 A17 2.05275 0.00001 0.00000 0.00058 0.00060 2.05335 A18 2.12118 -0.00007 0.00000 -0.00013 -0.00011 2.12107 A19 2.25530 -0.00072 0.00000 -0.00746 -0.00746 2.24784 A20 1.67828 0.00308 0.00000 0.00780 0.00781 1.68609 A21 1.73826 -0.00012 0.00000 -0.00257 -0.00257 1.73569 A22 2.16559 -0.00002 0.00000 -0.00125 -0.00130 2.16429 A23 2.13225 -0.00010 0.00000 -0.00123 -0.00129 2.13096 A24 1.97800 0.00009 0.00000 0.00036 0.00030 1.97830 A25 2.12274 0.00011 0.00000 0.00464 0.00461 2.12735 A26 1.70764 0.00202 0.00000 0.01073 0.01071 1.71835 A27 2.14600 0.00001 0.00000 0.00022 0.00012 2.14613 A28 1.81402 -0.00178 0.00000 -0.00340 -0.00344 1.81059 A29 1.95846 -0.00037 0.00000 -0.01111 -0.01113 1.94733 A30 1.49782 0.00025 0.00000 0.00871 0.00870 1.50652 D1 -0.02780 0.00021 0.00000 0.00771 0.00770 -0.02010 D2 3.12573 0.00032 0.00000 0.00818 0.00816 3.13389 D3 3.12008 -0.00003 0.00000 0.00265 0.00265 3.12273 D4 -0.00957 0.00008 0.00000 0.00312 0.00311 -0.00646 D5 0.00788 -0.00017 0.00000 -0.01111 -0.01110 -0.00322 D6 -3.12760 -0.00025 0.00000 -0.01637 -0.01635 3.13923 D7 -3.13975 0.00006 0.00000 -0.00625 -0.00625 3.13719 D8 0.00795 -0.00002 0.00000 -0.01151 -0.01151 -0.00356 D9 0.01302 0.00014 0.00000 0.01393 0.01390 0.02692 D10 3.02752 0.00050 0.00000 0.00797 0.00796 3.03549 D11 -3.14002 0.00003 0.00000 0.01347 0.01345 -3.12657 D12 -0.12551 0.00040 0.00000 0.00752 0.00751 -0.11800 D13 0.02012 -0.00051 0.00000 -0.03124 -0.03124 -0.01112 D14 3.02637 0.00000 0.00000 -0.01980 -0.01981 3.00656 D15 -2.99410 -0.00078 0.00000 -0.02502 -0.02503 -3.01913 D16 0.01215 -0.00027 0.00000 -0.01358 -0.01360 -0.00145 D17 2.89552 -0.00027 0.00000 -0.01562 -0.01561 2.87991 D18 -0.10736 -0.00004 0.00000 0.00433 0.00434 -0.10303 D19 -0.37626 0.00000 0.00000 -0.02214 -0.02214 -0.39840 D20 2.90405 0.00023 0.00000 -0.00219 -0.00220 2.90185 D21 -0.04017 0.00056 0.00000 0.02896 0.02899 -0.01118 D22 3.11704 0.00048 0.00000 0.03254 0.03258 -3.13357 D23 -3.04865 0.00001 0.00000 0.01844 0.01841 -3.03024 D24 0.10857 -0.00007 0.00000 0.02202 0.02200 0.13056 D25 -3.06624 -0.00070 0.00000 0.01741 0.01741 -3.04883 D26 -1.11611 -0.00141 0.00000 0.02273 0.02275 -1.09335 D27 0.45625 0.00019 0.00000 0.04017 0.04018 0.49643 D28 -0.06395 -0.00014 0.00000 0.02916 0.02914 -0.03481 D29 1.88618 -0.00085 0.00000 0.03448 0.03448 1.92067 D30 -2.82464 0.00075 0.00000 0.05192 0.05191 -2.77273 D31 0.02694 -0.00023 0.00000 -0.00800 -0.00799 0.01895 D32 -3.12100 -0.00014 0.00000 -0.00253 -0.00252 -3.12353 D33 -3.13096 -0.00014 0.00000 -0.01174 -0.01173 3.14050 D34 0.00428 -0.00006 0.00000 -0.00627 -0.00626 -0.00198 D35 0.90169 -0.00025 0.00000 -0.01546 -0.01542 0.88627 D36 3.09062 0.00007 0.00000 -0.00727 -0.00727 3.08335 D37 -1.24019 -0.00029 0.00000 -0.01672 -0.01675 -1.25694 D38 -3.08559 -0.00005 0.00000 -0.02158 -0.02155 -3.10714 D39 -0.89666 0.00027 0.00000 -0.01340 -0.01340 -0.91006 D40 1.05572 -0.00009 0.00000 -0.02284 -0.02288 1.03284 Item Value Threshold Converged? Maximum Force 0.003568 0.000450 NO RMS Force 0.000797 0.000300 NO Maximum Displacement 0.084035 0.001800 NO RMS Displacement 0.023081 0.001200 NO Predicted change in Energy=-6.185102D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090881 0.794228 -0.056189 2 6 0 1.905246 1.812518 0.309504 3 6 0 3.184453 1.572090 0.968018 4 6 0 3.591203 0.189580 1.198241 5 6 0 2.677478 -0.864369 0.763614 6 6 0 1.489494 -0.577617 0.180061 7 1 0 4.887806 2.549129 1.894879 8 1 0 0.128728 0.970665 -0.531748 9 1 0 1.626460 2.852183 0.133835 10 1 0 2.985965 -1.892886 0.946529 11 1 0 0.801304 -1.364713 -0.128677 12 1 0 5.179030 -1.147240 1.759412 13 8 0 5.481618 2.032620 -0.166722 14 16 0 6.102670 0.718664 -0.127572 15 8 0 7.411396 0.360733 0.317167 16 6 0 4.045035 2.609605 1.215927 17 6 0 4.842271 -0.122548 1.666721 18 1 0 3.855584 3.613732 0.854806 19 1 0 5.421060 0.546079 2.295527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354192 0.000000 3 C 2.457054 1.458703 0.000000 4 C 2.861959 2.503245 1.459378 0.000000 5 C 2.437276 2.822815 2.497026 1.461028 0.000000 6 C 1.447988 2.429476 2.848684 2.458142 1.354277 7 H 4.615516 3.457119 2.171426 2.780999 4.221052 8 H 1.087669 2.138326 3.456655 3.948632 3.397270 9 H 2.134978 1.090635 2.182164 3.476008 3.913314 10 H 3.437640 3.912004 3.470723 2.183194 1.089251 11 H 2.179481 3.391975 3.937887 3.458335 2.136951 12 H 4.876337 4.645434 3.464015 2.150161 2.707284 13 O 4.563377 3.614647 2.603208 2.972136 4.137786 14 S 5.012867 4.359578 3.231817 2.888801 3.877131 15 O 6.346356 5.694333 4.445002 3.924214 4.910211 16 C 3.693359 2.456755 1.370583 2.462275 3.760757 17 C 4.228691 3.769965 2.471507 1.371884 2.460128 18 H 4.052542 2.710266 2.152100 3.451472 4.631375 19 H 4.933822 4.231915 2.795960 2.163216 3.444323 6 7 8 9 10 6 C 0.000000 7 H 4.926019 0.000000 8 H 2.180719 5.570358 0.000000 9 H 3.432845 3.718803 2.495258 0.000000 10 H 2.134673 4.924212 4.306859 5.002440 0.000000 11 H 1.090159 6.009363 2.463497 4.304882 2.491542 12 H 4.053577 3.710297 5.936370 5.590942 2.454852 13 O 4.782327 2.206715 5.469408 3.952754 4.783012 14 S 4.801705 2.986102 5.992900 4.965551 4.205678 15 O 5.997351 3.694152 7.357305 6.301303 5.005930 16 C 4.214522 1.083926 4.591073 2.660690 4.633209 17 C 3.695721 2.681788 5.314684 4.641143 2.664328 18 H 4.860151 1.811246 4.774703 2.463483 5.575615 19 H 4.603813 2.111181 6.015192 4.938625 3.701085 11 12 13 14 15 11 H 0.000000 12 H 4.772490 0.000000 13 O 5.783482 3.730021 0.000000 14 S 5.696046 2.809878 1.453864 0.000000 15 O 6.846113 3.055734 2.598730 1.427821 0.000000 16 C 5.303297 3.961717 2.075669 3.100727 4.146997 17 C 4.593021 1.082586 2.900867 2.348559 2.941983 18 H 5.922903 5.023611 2.487453 3.794191 4.849212 19 H 5.556081 1.792576 2.876828 2.523051 2.812419 16 17 18 19 16 C 0.000000 17 C 2.881572 0.000000 18 H 1.083776 3.948739 0.000000 19 H 2.705017 1.085106 3.733213 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010673 0.269932 -0.592427 2 6 0 -2.131630 1.196616 -0.142563 3 6 0 -0.885560 0.816007 0.513379 4 6 0 -0.584265 -0.605645 0.647216 5 6 0 -1.563698 -1.555531 0.124693 6 6 0 -2.716831 -1.140947 -0.451908 7 1 0 0.866640 1.595900 1.531541 8 1 0 -3.948586 0.550408 -1.066428 9 1 0 -2.331141 2.263906 -0.245384 10 1 0 -1.333896 -2.614437 0.235947 11 1 0 -3.454370 -1.851041 -0.826407 12 1 0 0.892003 -2.092514 1.129966 13 8 0 1.459475 1.186848 -0.554320 14 16 0 1.982962 -0.168619 -0.603196 15 8 0 3.253912 -0.652892 -0.168642 16 6 0 0.043137 1.766892 0.847800 17 6 0 0.632065 -1.041827 1.108036 18 1 0 -0.066436 2.805611 0.558616 19 1 0 1.246022 -0.464565 1.791615 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109978 0.6911892 0.5921565 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3330882771 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.007280 -0.000368 0.003204 Ang= -0.91 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372702300797E-02 A.U. after 15 cycles NFock= 14 Conv=0.57D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000021165 -0.000041564 0.000030153 2 6 0.000055676 0.000013637 0.000022310 3 6 -0.000168717 -0.000210590 -0.000095062 4 6 -0.000030937 0.000100359 0.000005863 5 6 0.000026624 0.000013425 0.000012067 6 6 -0.000011997 0.000031721 -0.000021683 7 1 0.000037842 -0.000013643 -0.000028634 8 1 0.000008843 -0.000002603 -0.000019395 9 1 0.000020079 0.000000144 -0.000034498 10 1 0.000002697 0.000001251 0.000000210 11 1 -0.000012914 0.000001969 0.000020752 12 1 -0.000068777 -0.000013770 -0.000037193 13 8 -0.000160631 0.000164323 0.000049592 14 16 0.000063287 -0.000200258 0.000040617 15 8 0.000015912 0.000020585 0.000019944 16 6 0.000094002 0.000111325 0.000057593 17 6 0.000138445 -0.000011861 -0.000014242 18 1 -0.000004811 0.000027031 0.000008989 19 1 0.000016543 0.000008518 -0.000017383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000210590 RMS 0.000067730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236650 RMS 0.000053392 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08875 0.00653 0.00751 0.00879 0.01121 Eigenvalues --- 0.01689 0.01889 0.02224 0.02289 0.02379 Eigenvalues --- 0.02583 0.02848 0.03034 0.03328 0.04325 Eigenvalues --- 0.04950 0.06584 0.07752 0.08693 0.10081 Eigenvalues --- 0.10326 0.10810 0.10939 0.11098 0.11249 Eigenvalues --- 0.12229 0.14056 0.14772 0.14849 0.16600 Eigenvalues --- 0.17580 0.18596 0.24359 0.25667 0.26192 Eigenvalues --- 0.26483 0.26719 0.27417 0.27618 0.27823 Eigenvalues --- 0.27978 0.39681 0.40131 0.40801 0.44138 Eigenvalues --- 0.47899 0.50484 0.64140 0.65560 0.70347 Eigenvalues --- 0.75344 Eigenvectors required to have negative eigenvalues: R17 D19 D17 D27 D26 1 0.42538 0.39991 0.30736 -0.26367 -0.25872 A28 D30 D29 R15 A20 1 -0.24910 -0.20311 -0.19816 -0.19437 0.17448 RFO step: Lambda0=9.070493576D-07 Lambda=-2.49003889D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00240511 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000356 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55905 0.00002 0.00000 -0.00005 -0.00005 2.55900 R2 2.73630 -0.00003 0.00000 0.00003 0.00003 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75655 -0.00005 0.00000 0.00003 0.00003 2.75658 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75783 -0.00008 0.00000 0.00002 0.00002 2.75784 R7 2.59003 0.00018 0.00000 -0.00015 -0.00015 2.58987 R8 2.76094 -0.00002 0.00000 0.00017 0.00017 2.76111 R9 2.59249 0.00003 0.00000 -0.00007 -0.00007 2.59242 R10 2.55921 0.00002 0.00000 -0.00004 -0.00004 2.55917 R11 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R12 2.06010 0.00000 0.00000 0.00001 0.00001 2.06011 R13 2.04832 0.00001 0.00000 -0.00002 -0.00002 2.04831 R14 2.04579 -0.00001 0.00000 0.00001 0.00001 2.04580 R15 2.74740 0.00022 0.00000 0.00014 0.00014 2.74754 R16 2.69819 0.00002 0.00000 0.00013 0.00013 2.69832 R17 4.43813 -0.00013 0.00000 0.00084 0.00084 4.43898 R18 2.04804 0.00002 0.00000 0.00000 0.00000 2.04804 R19 2.05055 0.00000 0.00000 -0.00005 -0.00005 2.05051 A1 2.09764 -0.00001 0.00000 -0.00005 -0.00006 2.09758 A2 2.12711 0.00001 0.00000 0.00006 0.00006 2.12717 A3 2.05844 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12391 -0.00001 0.00000 -0.00003 -0.00004 2.12387 A5 2.11717 0.00001 0.00000 0.00007 0.00007 2.11724 A6 2.04204 0.00000 0.00000 -0.00003 -0.00003 2.04202 A7 2.06210 0.00003 0.00000 0.00016 0.00016 2.06226 A8 2.10310 0.00002 0.00000 -0.00014 -0.00013 2.10296 A9 2.11015 -0.00006 0.00000 0.00001 0.00001 2.11016 A10 2.05121 0.00000 0.00000 -0.00026 -0.00026 2.05095 A11 2.12184 -0.00002 0.00000 0.00079 0.00079 2.12262 A12 2.10340 0.00002 0.00000 -0.00045 -0.00045 2.10296 A13 2.12239 0.00000 0.00000 0.00011 0.00011 2.12250 A14 2.04213 0.00000 0.00000 -0.00007 -0.00007 2.04206 A15 2.11850 0.00000 0.00000 -0.00005 -0.00005 2.11845 A16 2.10877 0.00000 0.00000 0.00002 0.00002 2.10879 A17 2.05335 0.00000 0.00000 -0.00005 -0.00005 2.05331 A18 2.12107 0.00000 0.00000 0.00003 0.00003 2.12109 A19 2.24784 0.00004 0.00000 -0.00115 -0.00115 2.24669 A20 1.68609 -0.00024 0.00000 -0.00026 -0.00026 1.68583 A21 1.73569 0.00001 0.00000 -0.00023 -0.00023 1.73546 A22 2.16429 0.00000 0.00000 0.00013 0.00012 2.16442 A23 2.13096 0.00001 0.00000 0.00031 0.00031 2.13127 A24 1.97830 -0.00001 0.00000 -0.00014 -0.00014 1.97816 A25 2.12735 -0.00002 0.00000 -0.00101 -0.00101 2.12634 A26 1.71835 -0.00014 0.00000 0.00091 0.00091 1.71926 A27 2.14613 0.00001 0.00000 0.00059 0.00059 2.14672 A28 1.81059 0.00013 0.00000 0.00061 0.00061 1.81120 A29 1.94733 0.00003 0.00000 0.00057 0.00057 1.94789 A30 1.50652 -0.00002 0.00000 -0.00191 -0.00191 1.50461 D1 -0.02010 -0.00001 0.00000 -0.00033 -0.00033 -0.02042 D2 3.13389 -0.00003 0.00000 -0.00106 -0.00106 3.13283 D3 3.12273 0.00001 0.00000 0.00043 0.00043 3.12317 D4 -0.00646 -0.00001 0.00000 -0.00030 -0.00030 -0.00676 D5 -0.00322 0.00000 0.00000 -0.00165 -0.00165 -0.00486 D6 3.13923 0.00000 0.00000 -0.00167 -0.00167 3.13756 D7 3.13719 -0.00002 0.00000 -0.00238 -0.00238 3.13481 D8 -0.00356 -0.00002 0.00000 -0.00240 -0.00240 -0.00596 D9 0.02692 0.00002 0.00000 0.00268 0.00268 0.02960 D10 3.03549 -0.00001 0.00000 0.00303 0.00303 3.03852 D11 -3.12657 0.00003 0.00000 0.00339 0.00339 -3.12318 D12 -0.11800 0.00001 0.00000 0.00374 0.00374 -0.11426 D13 -0.01112 0.00000 0.00000 -0.00306 -0.00306 -0.01418 D14 3.00656 -0.00002 0.00000 -0.00238 -0.00238 3.00418 D15 -3.01913 0.00001 0.00000 -0.00340 -0.00340 -3.02253 D16 -0.00145 0.00000 0.00000 -0.00272 -0.00272 -0.00416 D17 2.87991 0.00005 0.00000 0.00361 0.00361 2.88352 D18 -0.10303 0.00002 0.00000 0.00122 0.00122 -0.10180 D19 -0.39840 0.00003 0.00000 0.00398 0.00398 -0.39442 D20 2.90185 0.00001 0.00000 0.00159 0.00159 2.90344 D21 -0.01118 -0.00001 0.00000 0.00123 0.00123 -0.00995 D22 -3.13357 0.00000 0.00000 0.00154 0.00154 -3.13203 D23 -3.03024 0.00000 0.00000 0.00047 0.00047 -3.02977 D24 0.13056 0.00001 0.00000 0.00077 0.00077 0.13134 D25 -3.04883 0.00006 0.00000 0.00052 0.00052 -3.04831 D26 -1.09335 0.00012 0.00000 0.00153 0.00153 -1.09182 D27 0.49643 0.00000 0.00000 -0.00007 -0.00007 0.49636 D28 -0.03481 0.00004 0.00000 0.00124 0.00124 -0.03357 D29 1.92067 0.00010 0.00000 0.00225 0.00225 1.92292 D30 -2.77273 -0.00002 0.00000 0.00065 0.00065 -2.77208 D31 0.01895 0.00002 0.00000 0.00115 0.00115 0.02010 D32 -3.12353 0.00002 0.00000 0.00117 0.00117 -3.12236 D33 3.14050 0.00001 0.00000 0.00083 0.00083 3.14132 D34 -0.00198 0.00000 0.00000 0.00085 0.00085 -0.00113 D35 0.88627 0.00000 0.00000 -0.00234 -0.00234 0.88393 D36 3.08335 -0.00002 0.00000 -0.00284 -0.00284 3.08050 D37 -1.25694 0.00000 0.00000 -0.00270 -0.00270 -1.25964 D38 -3.10714 -0.00003 0.00000 -0.00371 -0.00371 -3.11084 D39 -0.91006 -0.00005 0.00000 -0.00421 -0.00421 -0.91427 D40 1.03284 -0.00003 0.00000 -0.00406 -0.00406 1.02877 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008148 0.001800 NO RMS Displacement 0.002405 0.001200 NO Predicted change in Energy=-7.914837D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090965 0.794218 -0.056780 2 6 0 1.905922 1.812396 0.307815 3 6 0 3.184370 1.571917 0.967814 4 6 0 3.591425 0.189445 1.197792 5 6 0 2.676641 -0.864386 0.764812 6 6 0 1.488408 -0.577571 0.181852 7 1 0 4.887822 2.548188 1.895279 8 1 0 0.129530 0.970611 -0.533808 9 1 0 1.628580 2.852007 0.129524 10 1 0 2.984523 -1.892902 0.948782 11 1 0 0.799065 -1.364550 -0.124625 12 1 0 5.178034 -1.148878 1.756433 13 8 0 5.481354 2.032930 -0.167226 14 16 0 6.104211 0.719746 -0.128036 15 8 0 7.412983 0.364830 0.319202 16 6 0 4.043989 2.609637 1.217748 17 6 0 4.842681 -0.123605 1.665043 18 1 0 3.854173 3.614314 0.858347 19 1 0 5.423005 0.544107 2.293365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354167 0.000000 3 C 2.457021 1.458718 0.000000 4 C 2.862166 2.503388 1.459388 0.000000 5 C 2.437283 2.822768 2.496913 1.461117 0.000000 6 C 1.448003 2.429430 2.848565 2.458277 1.354253 7 H 4.615524 3.457334 2.171415 2.780432 4.220538 8 H 1.087671 2.138340 3.456658 3.948845 3.397264 9 H 2.135002 1.090641 2.182165 3.476089 3.913260 10 H 3.437635 3.911963 3.470630 2.183232 1.089257 11 H 2.179470 3.391920 3.937758 3.458462 2.136949 12 H 4.875192 4.644821 3.464007 2.149539 2.705775 13 O 4.563126 3.613588 2.603264 2.972128 4.138787 14 S 5.014305 4.359986 3.233041 2.890179 3.880063 15 O 6.347728 5.694147 4.445102 3.925174 4.913500 16 C 3.693306 2.456604 1.370501 2.462223 3.760802 17 C 4.228763 3.770241 2.472027 1.371847 2.459858 18 H 4.052864 2.710291 2.152209 3.451664 4.631856 19 H 4.934805 4.233301 2.797314 2.163504 3.444248 6 7 8 9 10 6 C 0.000000 7 H 4.925669 0.000000 8 H 2.180731 5.570508 0.000000 9 H 3.432841 3.719255 2.495357 0.000000 10 H 2.134628 4.923584 4.306828 5.002392 0.000000 11 H 1.090163 6.008948 2.463470 4.304885 2.491503 12 H 4.052041 3.711037 5.935051 5.590397 2.453031 13 O 4.783324 2.207192 5.468540 3.950041 4.784537 14 S 4.804654 2.986068 5.993696 4.964287 4.209266 15 O 6.000632 3.691546 7.358213 6.299314 5.010487 16 C 4.214543 1.083918 4.591007 2.660296 4.633321 17 C 3.695550 2.682074 5.314701 4.641393 2.663868 18 H 4.860698 1.811155 4.774958 2.462836 5.576190 19 H 4.604096 2.112163 6.016285 4.940271 3.700420 11 12 13 14 15 11 H 0.000000 12 H 4.770772 0.000000 13 O 5.785197 3.730465 0.000000 14 S 5.699901 2.810833 1.453938 0.000000 15 O 6.850668 3.058094 2.598146 1.427892 0.000000 16 C 5.303362 3.962660 2.077683 3.102795 4.146887 17 C 4.592786 1.082589 2.900992 2.349006 2.942161 18 H 5.923597 5.024656 2.490040 3.796596 4.849223 19 H 5.556119 1.792904 2.876544 2.521522 2.808821 16 17 18 19 16 C 0.000000 17 C 2.882463 0.000000 18 H 1.083778 3.949676 0.000000 19 H 2.706483 1.085082 3.734525 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010761 0.271603 -0.592779 2 6 0 -2.130610 1.197383 -0.143298 3 6 0 -0.885505 0.815484 0.513760 4 6 0 -0.584647 -0.606400 0.646204 5 6 0 -1.565680 -1.555271 0.124592 6 6 0 -2.718870 -1.139575 -0.451041 7 1 0 0.867176 1.592816 1.533030 8 1 0 -3.947803 0.552967 -1.067979 9 1 0 -2.328075 2.264891 -0.247854 10 1 0 -1.337057 -2.614419 0.236029 11 1 0 -3.457979 -1.848939 -0.823836 12 1 0 0.889573 -2.095659 1.125055 13 8 0 1.459547 1.186458 -0.553994 14 16 0 1.984170 -0.168614 -0.603858 15 8 0 3.255099 -0.651097 -0.167024 16 6 0 0.042725 1.765737 0.850932 17 6 0 0.631611 -1.044438 1.105338 18 1 0 -0.066665 2.805194 0.564338 19 1 0 1.247371 -0.469040 1.788829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115117 0.6907814 0.5918749 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3123592338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000411 0.000040 0.000126 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776270586E-02 A.U. after 14 cycles NFock= 13 Conv=0.41D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002704 -0.000002045 -0.000000148 2 6 0.000000022 0.000001965 -0.000000043 3 6 -0.000001330 -0.000015174 -0.000012240 4 6 -0.000004448 -0.000009472 0.000005843 5 6 0.000002353 -0.000000946 -0.000003487 6 6 -0.000001278 -0.000001390 -0.000000042 7 1 -0.000000429 -0.000004186 0.000001486 8 1 0.000000767 -0.000000269 -0.000000126 9 1 0.000000900 -0.000000496 -0.000000006 10 1 -0.000000468 0.000000330 -0.000000195 11 1 0.000000325 0.000000371 0.000000363 12 1 0.000000795 -0.000004627 -0.000000218 13 8 -0.000010436 0.000004497 -0.000009389 14 16 0.000003728 0.000005433 0.000012709 15 8 -0.000001026 -0.000006014 -0.000007622 16 6 0.000032206 0.000017847 0.000002550 17 6 -0.000000252 0.000008360 0.000005800 18 1 -0.000008746 0.000002872 0.000004956 19 1 -0.000009980 0.000002946 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032206 RMS 0.000007019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035016 RMS 0.000008383 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08932 0.00581 0.00686 0.00838 0.01096 Eigenvalues --- 0.01624 0.01897 0.02222 0.02295 0.02445 Eigenvalues --- 0.02708 0.02893 0.03035 0.03417 0.04286 Eigenvalues --- 0.04955 0.06488 0.07538 0.08680 0.10065 Eigenvalues --- 0.10315 0.10798 0.10939 0.11098 0.11247 Eigenvalues --- 0.12239 0.14020 0.14772 0.14852 0.16603 Eigenvalues --- 0.17628 0.18621 0.24440 0.25677 0.26193 Eigenvalues --- 0.26484 0.26748 0.27416 0.27618 0.27827 Eigenvalues --- 0.27979 0.39739 0.40169 0.40848 0.44174 Eigenvalues --- 0.48078 0.50608 0.64141 0.65615 0.70373 Eigenvalues --- 0.75641 Eigenvectors required to have negative eigenvalues: R17 D19 D17 D27 D26 1 0.43420 0.39392 0.30014 -0.26725 -0.25459 A28 D30 R15 D29 A20 1 -0.23723 -0.20400 -0.19507 -0.19133 0.17023 RFO step: Lambda0=4.757853493D-09 Lambda=-3.92727051D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021765 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55900 0.00001 0.00000 0.00001 0.00001 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 0.00000 0.00000 0.00000 0.00000 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 -0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.58987 0.00003 0.00000 0.00004 0.00004 2.58992 R8 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R9 2.59242 -0.00002 0.00000 -0.00002 -0.00002 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 -0.00001 -0.00001 2.04830 R14 2.04580 0.00000 0.00000 0.00001 0.00001 2.04581 R15 2.74754 0.00001 0.00000 -0.00003 -0.00003 2.74751 R16 2.69832 0.00000 0.00000 -0.00005 -0.00005 2.69828 R17 4.43898 0.00000 0.00000 0.00021 0.00021 4.43919 R18 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R19 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12717 A3 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 -0.00002 -0.00002 2.06224 A8 2.10296 0.00001 0.00000 0.00002 0.00002 2.10298 A9 2.11016 -0.00001 0.00000 0.00001 0.00001 2.11017 A10 2.05095 0.00001 0.00000 0.00003 0.00003 2.05098 A11 2.12262 -0.00004 0.00000 -0.00011 -0.00011 2.12252 A12 2.10296 0.00002 0.00000 0.00007 0.00007 2.10302 A13 2.12250 -0.00001 0.00000 -0.00002 -0.00002 2.12249 A14 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.24669 0.00001 0.00000 0.00026 0.00026 2.24695 A20 1.68583 0.00001 0.00000 0.00008 0.00008 1.68590 A21 1.73546 0.00001 0.00000 0.00012 0.00012 1.73558 A22 2.16442 0.00000 0.00000 -0.00003 -0.00003 2.16439 A23 2.13127 0.00000 0.00000 -0.00007 -0.00007 2.13120 A24 1.97816 0.00001 0.00000 0.00007 0.00007 1.97823 A25 2.12634 0.00001 0.00000 0.00004 0.00004 2.12638 A26 1.71926 -0.00003 0.00000 -0.00020 -0.00020 1.71907 A27 2.14672 -0.00001 0.00000 -0.00007 -0.00007 2.14665 A28 1.81120 0.00001 0.00000 0.00006 0.00006 1.81126 A29 1.94789 0.00000 0.00000 0.00005 0.00005 1.94795 A30 1.50461 0.00002 0.00000 0.00010 0.00010 1.50470 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02042 D2 3.13283 0.00000 0.00000 -0.00001 -0.00001 3.13282 D3 3.12317 0.00000 0.00000 0.00000 0.00000 3.12317 D4 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00678 D5 -0.00486 0.00000 0.00000 0.00005 0.00005 -0.00482 D6 3.13756 0.00000 0.00000 0.00006 0.00006 3.13762 D7 3.13481 0.00000 0.00000 0.00005 0.00005 3.13485 D8 -0.00596 0.00000 0.00000 0.00006 0.00006 -0.00590 D9 0.02960 0.00000 0.00000 -0.00009 -0.00009 0.02950 D10 3.03852 0.00000 0.00000 -0.00002 -0.00002 3.03850 D11 -3.12318 0.00000 0.00000 -0.00008 -0.00008 -3.12326 D12 -0.11426 0.00000 0.00000 0.00000 0.00000 -0.11426 D13 -0.01418 0.00000 0.00000 0.00014 0.00014 -0.01404 D14 3.00418 0.00000 0.00000 0.00007 0.00007 3.00425 D15 -3.02253 0.00000 0.00000 0.00006 0.00006 -3.02247 D16 -0.00416 0.00000 0.00000 -0.00001 -0.00001 -0.00417 D17 2.88352 0.00000 0.00000 0.00002 0.00002 2.88354 D18 -0.10180 0.00001 0.00000 0.00027 0.00027 -0.10153 D19 -0.39442 0.00000 0.00000 0.00010 0.00010 -0.39432 D20 2.90344 0.00001 0.00000 0.00035 0.00035 2.90379 D21 -0.00995 0.00000 0.00000 -0.00009 -0.00009 -0.01004 D22 -3.13203 0.00000 0.00000 -0.00009 -0.00009 -3.13212 D23 -3.02977 0.00000 0.00000 -0.00001 -0.00001 -3.02978 D24 0.13134 0.00000 0.00000 -0.00001 -0.00001 0.13133 D25 -3.04831 0.00001 0.00000 0.00001 0.00001 -3.04830 D26 -1.09182 0.00000 0.00000 -0.00004 -0.00004 -1.09186 D27 0.49636 0.00000 0.00000 -0.00007 -0.00007 0.49629 D28 -0.03357 0.00000 0.00000 -0.00006 -0.00006 -0.03363 D29 1.92292 0.00000 0.00000 -0.00012 -0.00012 1.92280 D30 -2.77208 -0.00001 0.00000 -0.00014 -0.00014 -2.77223 D31 0.02010 0.00000 0.00000 0.00000 0.00000 0.02010 D32 -3.12236 0.00000 0.00000 -0.00001 -0.00001 -3.12237 D33 3.14132 0.00000 0.00000 -0.00001 -0.00001 3.14132 D34 -0.00113 0.00000 0.00000 -0.00002 -0.00002 -0.00115 D35 0.88393 -0.00001 0.00000 0.00013 0.00013 0.88406 D36 3.08050 -0.00001 0.00000 0.00011 0.00011 3.08061 D37 -1.25964 0.00000 0.00000 0.00019 0.00019 -1.25945 D38 -3.11084 0.00000 0.00000 0.00046 0.00046 -3.11039 D39 -0.91427 0.00000 0.00000 0.00044 0.00044 -0.91383 D40 1.02877 0.00001 0.00000 0.00052 0.00052 1.02929 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001167 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.725737D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,16) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0839 -DE/DX = 0.0 ! ! R14 R(12,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4539 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,17) 2.349 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1825 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.878 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6888 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9989 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.159 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.4909 -DE/DX = 0.0 ! ! A9 A(4,3,16) 120.9033 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5105 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.6175 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4905 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6105 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.0016 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.3782 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8245 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.6458 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.5297 -DE/DX = 0.0 ! ! A19 A(13,14,15) 128.7258 -DE/DX = 0.0 ! ! A20 A(13,14,17) 96.5907 -DE/DX = 0.0 ! ! A21 A(15,14,17) 99.4344 -DE/DX = 0.0 ! ! A22 A(3,16,7) 124.012 -DE/DX = 0.0 ! ! A23 A(3,16,18) 122.1128 -DE/DX = 0.0 ! ! A24 A(7,16,18) 113.3402 -DE/DX = 0.0 ! ! A25 A(4,17,12) 121.8304 -DE/DX = 0.0 ! ! A26 A(4,17,14) 98.5064 -DE/DX = 0.0 ! ! A27 A(4,17,19) 122.9981 -DE/DX = 0.0 ! ! A28 A(12,17,14) 103.7741 -DE/DX = 0.0 ! ! A29 A(12,17,19) 111.6061 -DE/DX = 0.0 ! ! A30 A(14,17,19) 86.2077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1702 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.498 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9442 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3876 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2787 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.7688 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6113 -DE/DX = 0.0 ! ! D8 D(8,1,6,11) -0.3412 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6957 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 174.0941 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.945 -DE/DX = 0.0 ! ! D12 D(9,2,3,16) -6.5466 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8124 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 172.1271 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -173.1781 -DE/DX = 0.0 ! ! D16 D(16,3,4,17) -0.2385 -DE/DX = 0.0 ! ! D17 D(2,3,16,7) 165.2133 -DE/DX = 0.0 ! ! D18 D(2,3,16,18) -5.8328 -DE/DX = 0.0 ! ! D19 D(4,3,16,7) -22.5987 -DE/DX = 0.0 ! ! D20 D(4,3,16,18) 166.3551 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.5701 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.4519 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) -173.5932 -DE/DX = 0.0 ! ! D24 D(17,4,5,10) 7.525 -DE/DX = 0.0 ! ! D25 D(3,4,17,12) -174.6552 -DE/DX = 0.0 ! ! D26 D(3,4,17,14) -62.5567 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) 28.4394 -DE/DX = 0.0 ! ! D28 D(5,4,17,12) -1.9233 -DE/DX = 0.0 ! ! D29 D(5,4,17,14) 110.1752 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) -158.8287 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1515 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) -178.8978 -DE/DX = 0.0 ! ! D33 D(10,5,6,1) 179.9845 -DE/DX = 0.0 ! ! D34 D(10,5,6,11) -0.0648 -DE/DX = 0.0 ! ! D35 D(13,14,17,4) 50.6454 -DE/DX = 0.0 ! ! D36 D(13,14,17,12) 176.4999 -DE/DX = 0.0 ! ! D37 D(13,14,17,19) -72.172 -DE/DX = 0.0 ! ! D38 D(15,14,17,4) -178.2383 -DE/DX = 0.0 ! ! D39 D(15,14,17,12) -52.3838 -DE/DX = 0.0 ! ! D40 D(15,14,17,19) 58.9443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.090965 0.794218 -0.056780 2 6 0 1.905922 1.812396 0.307815 3 6 0 3.184370 1.571917 0.967814 4 6 0 3.591425 0.189445 1.197792 5 6 0 2.676641 -0.864386 0.764812 6 6 0 1.488408 -0.577571 0.181852 7 1 0 4.887822 2.548188 1.895279 8 1 0 0.129530 0.970611 -0.533808 9 1 0 1.628580 2.852007 0.129524 10 1 0 2.984523 -1.892902 0.948782 11 1 0 0.799065 -1.364550 -0.124625 12 1 0 5.178034 -1.148878 1.756433 13 8 0 5.481354 2.032930 -0.167226 14 16 0 6.104211 0.719746 -0.128036 15 8 0 7.412983 0.364830 0.319202 16 6 0 4.043989 2.609637 1.217748 17 6 0 4.842681 -0.123605 1.665043 18 1 0 3.854173 3.614314 0.858347 19 1 0 5.423005 0.544107 2.293365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354167 0.000000 3 C 2.457021 1.458718 0.000000 4 C 2.862166 2.503388 1.459388 0.000000 5 C 2.437283 2.822768 2.496913 1.461117 0.000000 6 C 1.448003 2.429430 2.848565 2.458277 1.354253 7 H 4.615524 3.457334 2.171415 2.780432 4.220538 8 H 1.087671 2.138340 3.456658 3.948845 3.397264 9 H 2.135002 1.090641 2.182165 3.476089 3.913260 10 H 3.437635 3.911963 3.470630 2.183232 1.089257 11 H 2.179470 3.391920 3.937758 3.458462 2.136949 12 H 4.875192 4.644821 3.464007 2.149539 2.705775 13 O 4.563126 3.613588 2.603264 2.972128 4.138787 14 S 5.014305 4.359986 3.233041 2.890179 3.880063 15 O 6.347728 5.694147 4.445102 3.925174 4.913500 16 C 3.693306 2.456604 1.370501 2.462223 3.760802 17 C 4.228763 3.770241 2.472027 1.371847 2.459858 18 H 4.052864 2.710291 2.152209 3.451664 4.631856 19 H 4.934805 4.233301 2.797314 2.163504 3.444248 6 7 8 9 10 6 C 0.000000 7 H 4.925669 0.000000 8 H 2.180731 5.570508 0.000000 9 H 3.432841 3.719255 2.495357 0.000000 10 H 2.134628 4.923584 4.306828 5.002392 0.000000 11 H 1.090163 6.008948 2.463470 4.304885 2.491503 12 H 4.052041 3.711037 5.935051 5.590397 2.453031 13 O 4.783324 2.207192 5.468540 3.950041 4.784537 14 S 4.804654 2.986068 5.993696 4.964287 4.209266 15 O 6.000632 3.691546 7.358213 6.299314 5.010487 16 C 4.214543 1.083918 4.591007 2.660296 4.633321 17 C 3.695550 2.682074 5.314701 4.641393 2.663868 18 H 4.860698 1.811155 4.774958 2.462836 5.576190 19 H 4.604096 2.112163 6.016285 4.940271 3.700420 11 12 13 14 15 11 H 0.000000 12 H 4.770772 0.000000 13 O 5.785197 3.730465 0.000000 14 S 5.699901 2.810833 1.453938 0.000000 15 O 6.850668 3.058094 2.598146 1.427892 0.000000 16 C 5.303362 3.962660 2.077683 3.102795 4.146887 17 C 4.592786 1.082589 2.900992 2.349006 2.942161 18 H 5.923597 5.024656 2.490040 3.796596 4.849223 19 H 5.556119 1.792904 2.876544 2.521522 2.808821 16 17 18 19 16 C 0.000000 17 C 2.882463 0.000000 18 H 1.083778 3.949676 0.000000 19 H 2.706483 1.085082 3.734525 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010761 0.271603 -0.592779 2 6 0 -2.130610 1.197383 -0.143298 3 6 0 -0.885505 0.815484 0.513760 4 6 0 -0.584647 -0.606400 0.646204 5 6 0 -1.565680 -1.555271 0.124592 6 6 0 -2.718870 -1.139575 -0.451041 7 1 0 0.867176 1.592816 1.533030 8 1 0 -3.947803 0.552967 -1.067979 9 1 0 -2.328075 2.264891 -0.247854 10 1 0 -1.337057 -2.614419 0.236029 11 1 0 -3.457979 -1.848939 -0.823836 12 1 0 0.889573 -2.095659 1.125055 13 8 0 1.459547 1.186458 -0.553994 14 16 0 1.984170 -0.168614 -0.603858 15 8 0 3.255099 -0.651097 -0.167024 16 6 0 0.042725 1.765737 0.850932 17 6 0 0.631611 -1.044438 1.105338 18 1 0 -0.066665 2.805194 0.564338 19 1 0 1.247371 -0.469040 1.788829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115117 0.6907814 0.5918749 ********************************************************************** 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 -- -1.16875 -1.10167 -1.08054 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34389 -0.31285 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02283 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08865 0.10089 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29983 0.33105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08054 -1.01845 -0.99244 1 1 C 1S 0.00692 0.28462 -0.16318 0.35598 0.19455 2 1PX 0.00475 0.10057 -0.04681 0.03777 0.05233 3 1PY -0.00079 -0.01983 0.01451 -0.06051 0.13275 4 1PZ 0.00206 0.05063 -0.02429 0.01930 0.02719 5 2 C 1S 0.01234 0.31345 -0.14614 0.12570 0.39192 6 1PX 0.00714 0.03504 0.00821 -0.14050 0.02506 7 1PY -0.00487 -0.10200 0.05327 -0.09072 0.00507 8 1PZ 0.00258 0.01687 0.00184 -0.06991 0.01298 9 3 C 1S 0.04702 0.38672 -0.09354 -0.29627 0.27741 10 1PX 0.02075 -0.01407 0.05368 -0.17129 -0.05060 11 1PY -0.01160 -0.05884 0.02780 -0.02854 0.20613 12 1PZ 0.00198 -0.02348 0.01596 -0.07349 -0.03551 13 4 C 1S 0.06748 0.38699 -0.10573 -0.27091 -0.31986 14 1PX 0.02935 -0.04245 0.05031 -0.15109 -0.04397 15 1PY 0.00787 0.04434 0.00590 -0.07191 0.19086 16 1PZ -0.00165 -0.03436 0.01762 -0.06422 -0.00616 17 5 C 1S 0.02044 0.31365 -0.15207 0.15302 -0.36894 18 1PX 0.01011 -0.00937 0.02579 -0.16207 -0.04619 19 1PY 0.00878 0.11237 -0.04603 0.01500 -0.01341 20 1PZ 0.00328 -0.00477 0.01081 -0.07967 -0.02225 21 6 C 1S 0.00815 0.29054 -0.16768 0.37552 -0.14886 22 1PX 0.00532 0.08270 -0.03727 0.01594 -0.09563 23 1PY 0.00230 0.06407 -0.03366 0.06206 0.10133 24 1PZ 0.00229 0.04144 -0.01937 0.00851 -0.04708 25 7 H 1S 0.03050 0.07828 0.01723 -0.15476 0.09020 26 8 H 1S 0.00115 0.08091 -0.05031 0.13529 0.07828 27 9 H 1S 0.00348 0.09748 -0.04394 0.02712 0.18067 28 10 H 1S 0.00777 0.09563 -0.04683 0.04019 -0.16973 29 11 H 1S 0.00148 0.08380 -0.05248 0.14490 -0.06083 30 12 H 1S 0.03373 0.05444 -0.01879 -0.10067 -0.13835 31 13 O 1S 0.40305 0.17186 0.59218 0.15129 0.03340 32 1PX 0.10522 -0.01919 0.04832 0.06493 -0.01662 33 1PY -0.21449 -0.04564 -0.17581 -0.05215 0.01444 34 1PZ 0.01634 0.01602 -0.00725 -0.04664 0.01548 35 14 S 1S 0.62412 -0.03487 0.04114 0.03670 -0.00782 36 1PX 0.15316 -0.15536 -0.28726 0.00748 0.03910 37 1PY 0.12474 0.09514 0.32016 0.08972 0.01916 38 1PZ 0.11742 -0.01005 -0.05780 -0.04701 -0.01498 39 1D 0 -0.05502 0.00333 -0.01130 -0.01131 -0.00327 40 1D+1 0.02969 -0.01633 -0.02721 0.00320 0.00485 41 1D-1 -0.01115 0.00664 0.01364 0.00006 0.00207 42 1D+2 0.00544 -0.02474 -0.07264 -0.01774 0.00298 43 1D-2 -0.07477 0.00616 -0.00818 -0.01074 -0.00621 44 15 O 1S 0.47648 -0.24370 -0.49721 -0.03437 0.04954 45 1PX -0.23620 0.07403 0.13662 0.01028 -0.00386 46 1PY 0.11705 -0.02566 -0.02514 0.01212 0.00986 47 1PZ -0.06841 0.03243 0.05114 -0.00947 -0.00914 48 16 C 1S 0.03902 0.20250 0.00433 -0.35201 0.29779 49 1PX 0.00704 -0.05695 0.03664 0.04907 -0.08985 50 1PY -0.02375 -0.08028 0.00038 0.08844 -0.01652 51 1PZ -0.00396 -0.02787 -0.00591 0.00474 -0.03658 52 17 C 1S 0.09249 0.17710 -0.02925 -0.29947 -0.30800 53 1PX 0.01510 -0.09347 0.01906 0.07318 0.10424 54 1PY 0.02791 0.04496 0.00932 -0.06394 0.01428 55 1PZ -0.02721 -0.03523 0.00456 0.01834 0.03988 56 18 H 1S 0.00919 0.06775 0.00096 -0.12347 0.14047 57 19 H 1S 0.05522 0.06380 -0.00557 -0.13603 -0.09491 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74768 -0.71677 1 1 C 1S -0.25339 0.30965 0.09796 -0.16780 0.18869 2 1PX -0.03508 -0.12680 -0.06214 0.05788 -0.07495 3 1PY -0.20859 -0.13698 -0.22853 -0.06910 0.10494 4 1PZ -0.01928 -0.06663 -0.03097 0.02953 -0.03902 5 2 C 1S -0.29642 -0.17198 -0.28257 0.08107 -0.10914 6 1PX 0.14322 -0.15734 0.06825 0.15541 -0.19426 7 1PY 0.05003 -0.02311 -0.18797 0.05885 -0.06536 8 1PZ 0.07047 -0.08484 0.03763 0.08282 -0.10091 9 3 C 1S 0.10518 -0.20152 0.22708 0.13995 -0.15579 10 1PX 0.14443 0.18322 0.10342 -0.08943 0.12489 11 1PY 0.13545 0.11254 -0.28263 0.08291 -0.06000 12 1PZ 0.06293 0.08342 0.06118 -0.03756 0.06832 13 4 C 1S -0.15306 -0.16656 0.20032 -0.16259 0.13012 14 1PX -0.14891 0.23835 -0.02315 0.05169 -0.10685 15 1PY 0.04241 -0.03094 0.31804 0.09743 -0.10790 16 1PZ -0.06092 0.10568 0.00154 0.00069 -0.07644 17 5 C 1S 0.26835 -0.20909 -0.29715 -0.04872 0.12729 18 1PX -0.17808 -0.11896 -0.02560 -0.16427 0.19336 19 1PY -0.03351 -0.05229 0.20080 -0.04614 0.03841 20 1PZ -0.08745 -0.06513 -0.00811 -0.09060 0.09385 21 6 C 1S 0.30818 0.26574 0.10557 0.14545 -0.19172 22 1PX 0.08558 -0.18385 -0.14763 -0.00137 0.05211 23 1PY -0.16065 0.08741 0.17031 -0.11660 0.12760 24 1PZ 0.04253 -0.09416 -0.07206 -0.00369 0.02522 25 7 H 1S 0.16102 0.18874 -0.07482 -0.11671 0.17104 26 8 H 1S -0.12190 0.19837 0.04971 -0.12429 0.15275 27 9 H 1S -0.12273 -0.06708 -0.24895 0.04952 -0.06183 28 10 H 1S 0.11189 -0.08051 -0.25494 -0.02151 0.06552 29 11 H 1S 0.15553 0.17755 0.05643 0.11270 -0.16628 30 12 H 1S -0.14470 0.15788 -0.17706 0.06746 -0.15040 31 13 O 1S 0.05050 -0.04618 -0.03661 -0.41139 -0.30353 32 1PX -0.03122 -0.04681 0.00922 0.08623 0.05601 33 1PY 0.03598 0.02005 -0.03584 -0.24654 -0.16214 34 1PZ 0.03220 0.06665 -0.02039 -0.03961 0.01660 35 14 S 1S -0.03709 0.01419 0.00787 0.41386 0.31708 36 1PX 0.04398 -0.04529 0.00501 -0.07479 -0.00700 37 1PY 0.01867 -0.04693 0.01638 -0.03756 -0.00533 38 1PZ -0.01788 0.06676 -0.02189 0.00014 -0.04352 39 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00014 40 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00163 41 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 42 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 43 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00219 44 15 O 1S 0.06762 -0.04547 0.00988 -0.41207 -0.29650 45 1PX 0.00663 -0.01565 0.00523 -0.19163 -0.15649 46 1PY 0.00847 -0.01255 0.00731 0.05155 0.06850 47 1PZ -0.00957 0.02529 -0.01153 -0.04643 -0.07761 48 16 C 1S 0.37819 0.26304 -0.15396 -0.11648 0.20958 49 1PX -0.01654 0.09877 -0.03090 -0.14317 0.11430 50 1PY 0.00056 0.04046 -0.18317 -0.06421 0.09306 51 1PZ -0.00078 0.05375 0.00330 -0.01974 0.09782 52 17 C 1S -0.32730 0.32719 -0.16771 0.10097 -0.24092 53 1PX 0.03948 0.09166 -0.07835 0.16436 -0.11441 54 1PY 0.00041 0.01056 0.15468 0.00907 0.03073 55 1PZ 0.01142 0.05287 -0.03178 0.01547 -0.11698 56 18 H 1S 0.17364 0.12870 -0.17567 -0.08348 0.13064 57 19 H 1S -0.12882 0.21034 -0.07593 0.10795 -0.17716 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54490 1 1 C 1S -0.04182 -0.02306 0.19246 0.01158 -0.01727 2 1PX 0.32494 0.00227 -0.13983 0.00316 -0.14044 3 1PY -0.04235 0.31660 0.03664 0.02908 0.02779 4 1PZ 0.16625 0.00454 -0.07111 0.09392 -0.02213 5 2 C 1S -0.00207 0.07563 -0.17457 -0.00556 0.01405 6 1PX -0.00475 -0.25136 0.03361 -0.08455 0.05739 7 1PY -0.27971 0.06207 -0.22373 -0.04689 0.00834 8 1PZ -0.00072 -0.12401 0.01627 0.08625 0.08614 9 3 C 1S -0.09591 -0.01551 0.21243 0.01714 0.06750 10 1PX -0.11849 0.18834 0.11580 -0.07677 -0.14039 11 1PY -0.14139 -0.20252 0.13187 0.00403 -0.14862 12 1PZ -0.05577 0.10834 0.04906 0.23942 0.02318 13 4 C 1S -0.10298 -0.02734 -0.21073 -0.00373 0.03514 14 1PX -0.15025 0.07587 -0.14929 -0.06051 -0.17253 15 1PY 0.07301 0.27017 0.03601 0.01850 0.08692 16 1PZ -0.06406 0.05657 -0.06068 0.23570 0.05461 17 5 C 1S -0.00752 0.07969 0.17720 0.00421 0.00147 18 1PX -0.12526 -0.20481 0.06595 -0.09706 0.06566 19 1PY 0.25011 -0.18297 -0.20865 -0.02373 -0.07551 20 1PZ -0.05737 -0.09875 0.03373 0.08254 0.11041 21 6 C 1S -0.03270 -0.03112 -0.18268 -0.00423 -0.02842 22 1PX 0.27513 0.12701 0.10996 0.00966 -0.16912 23 1PY 0.18984 -0.27659 0.12773 -0.00341 -0.10033 24 1PZ 0.14153 0.06506 0.05646 0.09737 -0.02892 25 7 H 1S 0.18781 0.15699 -0.12321 0.08730 0.08506 26 8 H 1S -0.25656 0.03837 0.20747 -0.01943 0.09041 27 9 H 1S -0.17840 0.10807 -0.25043 -0.03103 0.00012 28 10 H 1S -0.17876 0.11328 0.24418 0.01016 0.07231 29 11 H 1S -0.25362 0.03095 -0.21560 -0.02959 0.12427 30 12 H 1S 0.07759 -0.20232 0.17716 0.01972 0.04174 31 13 O 1S 0.01706 -0.02838 0.01986 -0.12515 0.22130 32 1PX -0.02636 -0.05000 -0.03847 0.42061 0.07965 33 1PY 0.04988 -0.03384 -0.02349 -0.08979 0.47023 34 1PZ 0.11509 0.14721 -0.01704 -0.27900 0.06451 35 14 S 1S -0.00361 -0.03347 -0.02015 -0.07736 -0.01230 36 1PX -0.01569 -0.05021 -0.02915 0.20613 0.31404 37 1PY -0.03582 0.00320 -0.01829 0.30811 -0.12385 38 1PZ 0.10652 0.12519 0.02459 -0.27355 0.02473 39 1D 0 0.01297 0.00985 0.00221 -0.01958 0.00901 40 1D+1 -0.00110 -0.00387 0.00298 -0.01030 0.02043 41 1D-1 0.00619 0.01343 -0.00595 -0.00222 -0.00241 42 1D+2 0.00130 0.00340 -0.00631 -0.03315 0.04814 43 1D-2 0.00734 -0.00049 -0.00742 0.03785 0.02842 44 15 O 1S -0.03602 0.03199 0.02087 0.06369 -0.31543 45 1PX -0.04664 0.01042 0.00252 0.27868 -0.38441 46 1PY -0.00609 -0.00706 -0.03693 0.20126 0.17795 47 1PZ 0.05933 0.09077 0.04093 -0.17357 -0.19041 48 16 C 1S 0.05905 -0.05713 -0.02329 0.05255 -0.03549 49 1PX 0.23426 0.18035 -0.20859 -0.08212 0.13007 50 1PY 0.11905 -0.26773 -0.27719 0.01635 0.03435 51 1PZ 0.09846 0.13157 -0.07993 0.24769 0.06115 52 17 C 1S 0.07089 -0.06151 0.02577 0.06331 -0.01150 53 1PX 0.25880 0.06945 0.28163 -0.06740 0.09029 54 1PY -0.00769 0.30591 -0.17541 0.00294 -0.04057 55 1PZ 0.12393 0.06833 0.11832 0.26247 0.15588 56 18 H 1S 0.06896 -0.22914 -0.17241 -0.00522 -0.01022 57 19 H 1S 0.18723 0.13681 0.10476 0.11329 0.08602 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02297 -0.03169 0.03745 0.05233 0.02149 2 1PX -0.17146 -0.28855 0.16321 -0.09454 -0.01685 3 1PY -0.10715 -0.03474 -0.10626 0.05679 -0.30614 4 1PZ -0.05840 -0.13630 0.06918 -0.07940 0.14972 5 2 C 1S 0.02201 -0.06571 -0.00334 -0.07176 0.04168 6 1PX 0.15981 -0.05989 -0.04442 0.07654 0.06085 7 1PY 0.09077 0.44762 -0.00632 -0.10647 0.13159 8 1PZ 0.11885 -0.02127 -0.03981 -0.00674 0.19133 9 3 C 1S 0.02506 -0.03891 -0.03187 -0.00670 -0.05850 10 1PX -0.20680 0.13899 0.14162 -0.08171 -0.13454 11 1PY -0.06161 0.03758 0.26101 -0.05176 0.17098 12 1PZ -0.04426 0.09128 0.04445 -0.11532 0.11286 13 4 C 1S 0.02193 0.05036 -0.03271 0.02936 -0.03617 14 1PX -0.19962 -0.19943 0.21610 0.09601 -0.00942 15 1PY -0.03153 -0.01129 -0.16558 0.11221 -0.15904 16 1PZ -0.06468 -0.05136 0.09502 0.05440 0.16823 17 5 C 1S 0.02210 0.06661 0.00120 0.05271 0.06194 18 1PX 0.19068 -0.11516 -0.05713 -0.08163 0.08308 19 1PY -0.00735 0.43538 -0.00569 -0.11336 -0.10033 20 1PZ 0.12516 -0.02582 -0.03857 -0.04607 0.21013 21 6 C 1S -0.02333 0.02696 0.03763 -0.05881 0.00800 22 1PX -0.20298 0.22868 0.12239 0.10162 -0.11274 23 1PY 0.01514 0.07472 0.17691 -0.02855 0.30320 24 1PZ -0.07559 0.13370 0.05213 0.03698 0.10525 25 7 H 1S 0.11015 -0.09511 -0.11392 -0.27054 0.09129 26 8 H 1S 0.09397 0.19808 -0.12678 0.12679 -0.08603 27 9 H 1S 0.04875 0.29747 -0.00156 -0.11615 0.09888 28 10 H 1S 0.05574 -0.28769 -0.01037 0.08341 0.13057 29 11 H 1S 0.10238 -0.16877 -0.14371 -0.08177 -0.11738 30 12 H 1S -0.00240 0.02402 -0.09947 -0.26707 -0.26886 31 13 O 1S -0.16465 0.02517 0.01461 -0.00378 0.05785 32 1PX 0.19820 0.01107 0.20880 0.02440 -0.17651 33 1PY -0.20208 0.03698 0.17309 0.03495 -0.02627 34 1PZ 0.33150 -0.03096 0.28062 -0.05412 -0.05901 35 14 S 1S -0.08461 -0.01277 -0.09974 -0.00945 0.04069 36 1PX -0.06185 0.02731 0.21425 0.00953 -0.10216 37 1PY 0.22069 -0.00735 0.14114 0.03337 -0.15843 38 1PZ 0.34454 0.01210 0.26349 0.04893 -0.03999 39 1D 0 0.02520 0.00338 0.01998 0.01325 -0.00744 40 1D+1 0.00735 0.00589 0.02288 0.00838 -0.00144 41 1D-1 0.03563 -0.00644 0.02985 -0.00828 -0.01532 42 1D+2 -0.04123 0.00034 0.02526 0.00632 -0.00606 43 1D-2 0.03917 0.00124 0.06340 0.01592 -0.05735 44 15 O 1S 0.08900 -0.02427 -0.14035 -0.00541 0.01102 45 1PX 0.13367 -0.03736 -0.13307 -0.00423 -0.10334 46 1PY 0.13582 0.01136 0.36540 0.06525 -0.26221 47 1PZ 0.40529 0.00877 0.15471 0.07303 -0.04530 48 16 C 1S -0.02896 -0.02074 -0.01279 -0.02965 -0.03300 49 1PX 0.12101 -0.11887 -0.15995 -0.17493 0.02592 50 1PY 0.07129 -0.04011 -0.19338 0.42920 -0.11905 51 1PZ 0.10517 -0.05700 -0.09966 -0.26528 0.13865 52 17 C 1S -0.04930 0.01754 0.00549 0.03641 -0.03574 53 1PX 0.14364 0.15047 -0.23118 0.02174 -0.04186 54 1PY 0.00283 0.00555 0.08249 0.42864 0.35491 55 1PZ 0.06625 0.12163 -0.08418 0.12049 0.14602 56 18 H 1S 0.00434 -0.01012 -0.11669 0.35516 -0.13442 57 19 H 1S 0.08146 0.12168 -0.09424 0.22140 0.17224 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S -0.00074 -0.02942 0.00120 0.01654 -0.00456 2 1PX -0.11169 0.29586 0.13514 0.05920 -0.06685 3 1PY 0.17389 0.04817 -0.01358 -0.28568 0.03153 4 1PZ 0.30566 0.09919 -0.15157 0.10399 -0.00093 5 2 C 1S -0.03163 -0.00257 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10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000000 14 S 0.000000 15 O 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821393 Mulliken charges: 1 1 C -0.221132 2 C -0.069787 3 C -0.142527 4 C 0.204558 5 C -0.259805 6 C -0.055098 7 H 0.147613 8 H 0.154488 9 H 0.143326 10 H 0.160588 11 H 0.141275 12 H 0.176694 13 O -0.638870 14 S 1.198224 15 O -0.633233 16 C -0.089190 17 C -0.543501 18 H 0.147770 19 H 0.178607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066644 2 C 0.073539 3 C -0.142527 4 C 0.204558 5 C -0.099216 6 C 0.086176 13 O -0.638870 14 S 1.198224 15 O -0.633233 16 C 0.206193 17 C -0.188200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8215 Y= 0.5575 Z= -0.3819 Tot= 2.9013 N-N= 3.373123592338D+02 E-N=-6.031416201205D+02 KE=-3.430458497090D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168746 -0.903635 2 O -1.101671 -1.079936 3 O -1.080543 -0.892944 4 O -1.018450 -1.014051 5 O -0.992443 -1.003338 6 O -0.905689 -0.908854 7 O -0.848904 -0.859787 8 O -0.775902 -0.777239 9 O -0.747677 -0.660481 10 O -0.716773 -0.679344 11 O -0.636862 -0.621373 12 O -0.613532 -0.578983 13 O -0.593765 -0.609632 14 O -0.561391 -0.453663 15 O -0.544898 -0.420835 16 O -0.540166 -0.425729 17 O -0.531522 -0.525532 18 O -0.518623 -0.427086 19 O -0.513121 -0.530805 20 O -0.496814 -0.469482 21 O -0.481651 -0.445791 22 O -0.457809 -0.442650 23 O -0.443658 -0.332475 24 O -0.436218 -0.436630 25 O -0.427610 -0.277525 26 O -0.401413 -0.384030 27 O -0.380402 -0.366205 28 O -0.343886 -0.288707 29 O -0.312845 -0.335552 30 V -0.038832 -0.289049 31 V -0.013117 -0.178016 32 V 0.022831 -0.163774 33 V 0.030639 -0.238798 34 V 0.040731 -0.195606 35 V 0.088655 -0.205791 36 V 0.100895 -0.068997 37 V 0.138638 -0.214488 38 V 0.140107 -0.210254 39 V 0.156056 -0.225801 40 V 0.165483 -0.197078 41 V 0.179584 -0.216188 42 V 0.185504 -0.207830 43 V 0.189861 -0.214370 44 V 0.203145 -0.217396 45 V 0.205695 -0.238993 46 V 0.209843 -0.244510 47 V 0.210879 -0.255961 48 V 0.212357 -0.238420 49 V 0.219692 -0.221984 50 V 0.221224 -0.212578 51 V 0.222681 -0.224483 52 V 0.234455 -0.256062 53 V 0.279192 -0.063825 54 V 0.288597 -0.119631 55 V 0.294496 -0.095708 56 V 0.299827 -0.102749 57 V 0.331047 -0.035788 Total kinetic energy from orbitals=-3.430458497090D+01 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C8H8O2S1|HNT14|05-Mar-2018 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,1.0909654912,0 .7942184476,-0.0567797227|C,1.9059216249,1.8123959751,0.3078151421|C,3 .1843700499,1.571917166,0.9678142714|C,3.5914245873,0.189444938,1.1977 920361|C,2.676640564,-0.8643863514,0.7648124985|C,1.4884079354,-0.5775 713367,0.1818522693|H,4.8878222226,2.5481877963,1.8952787082|H,0.12952 98183,0.9706114444,-0.5338078449|H,1.6285795466,2.8520071628,0.1295237 422|H,2.9845233912,-1.8929019731,0.9487818695|H,0.7990653186,-1.364549 6459,-0.1246249146|H,5.1780341444,-1.1488780374,1.756433033|O,5.481354 2076,2.0329295115,-0.1672262906|S,6.1042105761,0.7197462382,-0.1280363 75|O,7.412983428,0.3648295147,0.3192022352|C,4.0439887858,2.6096370319 ,1.2177480728|C,4.842680804,-0.1236046305,1.6650427979|H,3.8541727237, 3.6143138098,0.8583473935|H,5.4230045805,0.5441070885,2.2933650782||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.134e-009|RMSF=7. 019e-006|Dipole=-1.1251368,0.1261105,-0.1452753|PG=C01 [X(C8H8O2S1)]|| @ GROWING OLD ISN'T SO BAD -- WHEN YOU CONSIDER THE ALTERNATIVE. -- MAURICE CHEVALIER Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 14:49:35 2018. 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.0909654912,0.7942184476,-0.0567797227 C,0,1.9059216249,1.8123959751,0.3078151421 C,0,3.1843700499,1.571917166,0.9678142714 C,0,3.5914245873,0.189444938,1.1977920361 C,0,2.676640564,-0.8643863514,0.7648124985 C,0,1.4884079354,-0.5775713367,0.1818522693 H,0,4.8878222226,2.5481877963,1.8952787082 H,0,0.1295298183,0.9706114444,-0.5338078449 H,0,1.6285795466,2.8520071628,0.1295237422 H,0,2.9845233912,-1.8929019731,0.9487818695 H,0,0.7990653186,-1.3645496459,-0.1246249146 H,0,5.1780341444,-1.1488780374,1.756433033 O,0,5.4813542076,2.0329295115,-0.1672262906 S,0,6.1042105761,0.7197462382,-0.128036375 O,0,7.412983428,0.3648295147,0.3192022352 C,0,4.0439887858,2.6096370319,1.2177480728 C,0,4.842680804,-0.1236046305,1.6650427979 H,0,3.8541727237,3.6143138098,0.8583473935 H,0,5.4230045805,0.5441070885,2.2933650782 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,17) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(7,16) 1.0839 calculate D2E/DX2 analytically ! ! R14 R(12,17) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.4539 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.4279 calculate D2E/DX2 analytically ! ! R17 R(14,17) 2.349 calculate D2E/DX2 analytically ! ! R18 R(16,18) 1.0838 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0851 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1825 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.878 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.9394 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6888 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3091 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9989 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.159 calculate D2E/DX2 analytically ! ! A8 A(2,3,16) 120.4909 calculate D2E/DX2 analytically ! ! A9 A(4,3,16) 120.9033 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5105 calculate D2E/DX2 analytically ! ! A11 A(3,4,17) 121.6175 calculate D2E/DX2 analytically ! ! A12 A(5,4,17) 120.4905 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6105 calculate D2E/DX2 analytically ! ! A14 A(4,5,10) 117.0016 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 121.3782 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8245 calculate D2E/DX2 analytically ! ! A17 A(1,6,11) 117.6458 calculate D2E/DX2 analytically ! ! A18 A(5,6,11) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(13,14,15) 128.7258 calculate D2E/DX2 analytically ! ! A20 A(13,14,17) 96.5907 calculate D2E/DX2 analytically ! ! A21 A(15,14,17) 99.4344 calculate D2E/DX2 analytically ! ! A22 A(3,16,7) 124.012 calculate D2E/DX2 analytically ! ! A23 A(3,16,18) 122.1128 calculate D2E/DX2 analytically ! ! A24 A(7,16,18) 113.3402 calculate D2E/DX2 analytically ! ! A25 A(4,17,12) 121.8304 calculate D2E/DX2 analytically ! ! A26 A(4,17,14) 98.5064 calculate D2E/DX2 analytically ! ! A27 A(4,17,19) 122.9981 calculate D2E/DX2 analytically ! ! A28 A(12,17,14) 103.7741 calculate D2E/DX2 analytically ! ! A29 A(12,17,19) 111.6061 calculate D2E/DX2 analytically ! ! A30 A(14,17,19) 86.2077 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1702 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.498 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9442 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.3876 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2787 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,11) 179.7688 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.6113 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,11) -0.3412 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6957 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,16) 174.0941 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.945 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,16) -6.5466 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8124 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,17) 172.1271 calculate D2E/DX2 analytically ! ! D15 D(16,3,4,5) -173.1781 calculate D2E/DX2 analytically ! ! D16 D(16,3,4,17) -0.2385 calculate D2E/DX2 analytically ! ! D17 D(2,3,16,7) 165.2133 calculate D2E/DX2 analytically ! ! D18 D(2,3,16,18) -5.8328 calculate D2E/DX2 analytically ! ! D19 D(4,3,16,7) -22.5987 calculate D2E/DX2 analytically ! ! D20 D(4,3,16,18) 166.3551 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.5701 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,10) -179.4519 calculate D2E/DX2 analytically ! ! D23 D(17,4,5,6) -173.5932 calculate D2E/DX2 analytically ! ! D24 D(17,4,5,10) 7.525 calculate D2E/DX2 analytically ! ! D25 D(3,4,17,12) -174.6552 calculate D2E/DX2 analytically ! ! D26 D(3,4,17,14) -62.5567 calculate D2E/DX2 analytically ! ! D27 D(3,4,17,19) 28.4394 calculate D2E/DX2 analytically ! ! D28 D(5,4,17,12) -1.9233 calculate D2E/DX2 analytically ! ! D29 D(5,4,17,14) 110.1752 calculate D2E/DX2 analytically ! ! D30 D(5,4,17,19) -158.8287 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1515 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,11) -178.8978 calculate D2E/DX2 analytically ! ! D33 D(10,5,6,1) 179.9845 calculate D2E/DX2 analytically ! ! D34 D(10,5,6,11) -0.0648 calculate D2E/DX2 analytically ! ! D35 D(13,14,17,4) 50.6454 calculate D2E/DX2 analytically ! ! D36 D(13,14,17,12) 176.4999 calculate D2E/DX2 analytically ! ! D37 D(13,14,17,19) -72.172 calculate D2E/DX2 analytically ! ! D38 D(15,14,17,4) -178.2383 calculate D2E/DX2 analytically ! ! D39 D(15,14,17,12) -52.3838 calculate D2E/DX2 analytically ! ! D40 D(15,14,17,19) 58.9443 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 1.090965 0.794218 -0.056780 2 6 0 1.905922 1.812396 0.307815 3 6 0 3.184370 1.571917 0.967814 4 6 0 3.591425 0.189445 1.197792 5 6 0 2.676641 -0.864386 0.764812 6 6 0 1.488408 -0.577571 0.181852 7 1 0 4.887822 2.548188 1.895279 8 1 0 0.129530 0.970611 -0.533808 9 1 0 1.628580 2.852007 0.129524 10 1 0 2.984523 -1.892902 0.948782 11 1 0 0.799065 -1.364550 -0.124625 12 1 0 5.178034 -1.148878 1.756433 13 8 0 5.481354 2.032930 -0.167226 14 16 0 6.104211 0.719746 -0.128036 15 8 0 7.412983 0.364830 0.319202 16 6 0 4.043989 2.609637 1.217748 17 6 0 4.842681 -0.123605 1.665043 18 1 0 3.854173 3.614314 0.858347 19 1 0 5.423005 0.544107 2.293365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354167 0.000000 3 C 2.457021 1.458718 0.000000 4 C 2.862166 2.503388 1.459388 0.000000 5 C 2.437283 2.822768 2.496913 1.461117 0.000000 6 C 1.448003 2.429430 2.848565 2.458277 1.354253 7 H 4.615524 3.457334 2.171415 2.780432 4.220538 8 H 1.087671 2.138340 3.456658 3.948845 3.397264 9 H 2.135002 1.090641 2.182165 3.476089 3.913260 10 H 3.437635 3.911963 3.470630 2.183232 1.089257 11 H 2.179470 3.391920 3.937758 3.458462 2.136949 12 H 4.875192 4.644821 3.464007 2.149539 2.705775 13 O 4.563126 3.613588 2.603264 2.972128 4.138787 14 S 5.014305 4.359986 3.233041 2.890179 3.880063 15 O 6.347728 5.694147 4.445102 3.925174 4.913500 16 C 3.693306 2.456604 1.370501 2.462223 3.760802 17 C 4.228763 3.770241 2.472027 1.371847 2.459858 18 H 4.052864 2.710291 2.152209 3.451664 4.631856 19 H 4.934805 4.233301 2.797314 2.163504 3.444248 6 7 8 9 10 6 C 0.000000 7 H 4.925669 0.000000 8 H 2.180731 5.570508 0.000000 9 H 3.432841 3.719255 2.495357 0.000000 10 H 2.134628 4.923584 4.306828 5.002392 0.000000 11 H 1.090163 6.008948 2.463470 4.304885 2.491503 12 H 4.052041 3.711037 5.935051 5.590397 2.453031 13 O 4.783324 2.207192 5.468540 3.950041 4.784537 14 S 4.804654 2.986068 5.993696 4.964287 4.209266 15 O 6.000632 3.691546 7.358213 6.299314 5.010487 16 C 4.214543 1.083918 4.591007 2.660296 4.633321 17 C 3.695550 2.682074 5.314701 4.641393 2.663868 18 H 4.860698 1.811155 4.774958 2.462836 5.576190 19 H 4.604096 2.112163 6.016285 4.940271 3.700420 11 12 13 14 15 11 H 0.000000 12 H 4.770772 0.000000 13 O 5.785197 3.730465 0.000000 14 S 5.699901 2.810833 1.453938 0.000000 15 O 6.850668 3.058094 2.598146 1.427892 0.000000 16 C 5.303362 3.962660 2.077683 3.102795 4.146887 17 C 4.592786 1.082589 2.900992 2.349006 2.942161 18 H 5.923597 5.024656 2.490040 3.796596 4.849223 19 H 5.556119 1.792904 2.876544 2.521522 2.808821 16 17 18 19 16 C 0.000000 17 C 2.882463 0.000000 18 H 1.083778 3.949676 0.000000 19 H 2.706483 1.085082 3.734525 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010761 0.271603 -0.592779 2 6 0 -2.130610 1.197383 -0.143298 3 6 0 -0.885505 0.815484 0.513760 4 6 0 -0.584647 -0.606400 0.646204 5 6 0 -1.565680 -1.555271 0.124592 6 6 0 -2.718870 -1.139575 -0.451041 7 1 0 0.867176 1.592816 1.533030 8 1 0 -3.947803 0.552967 -1.067979 9 1 0 -2.328075 2.264891 -0.247854 10 1 0 -1.337057 -2.614419 0.236029 11 1 0 -3.457979 -1.848939 -0.823836 12 1 0 0.889573 -2.095659 1.125055 13 8 0 1.459547 1.186458 -0.553994 14 16 0 1.984170 -0.168614 -0.603858 15 8 0 3.255099 -0.651097 -0.167024 16 6 0 0.042725 1.765737 0.850932 17 6 0 0.631611 -1.044438 1.105338 18 1 0 -0.066665 2.805194 0.564338 19 1 0 1.247371 -0.469040 1.788829 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0115117 0.6907814 0.5918749 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689514085207 0.513255005033 -1.120189698536 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 -4.026269800127 2.262726351711 -0.270793254150 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 -1.673361430405 1.541042253992 0.970866029271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104823468620 -1.145930372798 1.221149316812 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 -2.958706750052 -2.939036941329 0.235444287652 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137919064474 -2.153484417974 -0.852343350075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.638724429647 3.009986266458 2.897006839905 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.460267124785 1.044956421271 -2.018187530414 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 -4.399424694740 4.280024241149 -0.468375395477 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 H10 Shell 10 S 6 bf 28 - 28 -2.526671062421 -4.940536203807 0.446029868568 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 H11 Shell 11 S 6 bf 29 - 29 -6.534633756865 -3.493988054965 -1.556823890899 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 H12 Shell 12 S 6 bf 30 - 30 1.681050056226 -3.960222369269 2.126046462631 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 O13 Shell 13 SP 6 bf 31 - 34 2.758143631069 2.242080069507 -1.046896165639 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 S14 Shell 14 SPD 6 bf 35 - 43 3.749537598175 -0.318635083519 -1.141125846921 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 O15 Shell 15 SP 6 bf 44 - 47 6.151245902205 -1.230395414253 -0.315629709967 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 C16 Shell 16 SP 6 bf 48 - 51 0.080737839238 3.336758658929 1.608028403655 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 C17 Shell 17 SP 6 bf 52 - 55 1.193572161199 -1.973701921727 2.088785409692 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 H18 Shell 18 S 6 bf 56 - 56 -0.125978401762 5.301049215034 1.066445151988 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 2.357190308395 -0.886357116627 3.380396183353 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 337.3123592338 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Xylylene SO2- Product 1\hnt14_ts2PM6.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) = -0.372776270768E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.70D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.13D-02 Max=7.45D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.20D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.46D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16875 -1.10167 -1.08054 -1.01845 -0.99244 Alpha occ. eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44366 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38040 -0.34389 -0.31285 Alpha virt. eigenvalues -- -0.03883 -0.01312 0.02283 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08865 0.10089 0.13864 0.14011 0.15606 Alpha virt. eigenvalues -- 0.16548 0.17958 0.18550 0.18986 0.20314 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22122 0.22268 0.23446 0.27919 0.28860 Alpha virt. eigenvalues -- 0.29450 0.29983 0.33105 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16875 -1.10167 -1.08054 -1.01845 -0.99244 1 1 C 1S 0.00692 0.28462 -0.16318 0.35598 0.19455 2 1PX 0.00475 0.10057 -0.04681 0.03777 0.05233 3 1PY -0.00079 -0.01983 0.01451 -0.06051 0.13275 4 1PZ 0.00206 0.05063 -0.02429 0.01930 0.02719 5 2 C 1S 0.01234 0.31345 -0.14614 0.12570 0.39192 6 1PX 0.00714 0.03504 0.00821 -0.14050 0.02506 7 1PY -0.00487 -0.10200 0.05327 -0.09072 0.00507 8 1PZ 0.00258 0.01687 0.00184 -0.06991 0.01298 9 3 C 1S 0.04702 0.38672 -0.09354 -0.29627 0.27741 10 1PX 0.02075 -0.01407 0.05368 -0.17129 -0.05060 11 1PY -0.01160 -0.05884 0.02780 -0.02854 0.20613 12 1PZ 0.00198 -0.02348 0.01596 -0.07349 -0.03551 13 4 C 1S 0.06748 0.38699 -0.10573 -0.27091 -0.31986 14 1PX 0.02935 -0.04245 0.05031 -0.15109 -0.04397 15 1PY 0.00787 0.04434 0.00590 -0.07191 0.19086 16 1PZ -0.00165 -0.03436 0.01762 -0.06422 -0.00616 17 5 C 1S 0.02044 0.31365 -0.15207 0.15302 -0.36894 18 1PX 0.01011 -0.00937 0.02579 -0.16207 -0.04619 19 1PY 0.00878 0.11237 -0.04603 0.01500 -0.01341 20 1PZ 0.00328 -0.00477 0.01081 -0.07967 -0.02225 21 6 C 1S 0.00815 0.29054 -0.16768 0.37552 -0.14886 22 1PX 0.00532 0.08270 -0.03727 0.01594 -0.09563 23 1PY 0.00230 0.06407 -0.03366 0.06206 0.10133 24 1PZ 0.00229 0.04144 -0.01937 0.00851 -0.04708 25 7 H 1S 0.03050 0.07828 0.01723 -0.15476 0.09020 26 8 H 1S 0.00115 0.08091 -0.05031 0.13529 0.07828 27 9 H 1S 0.00348 0.09748 -0.04394 0.02712 0.18067 28 10 H 1S 0.00777 0.09563 -0.04683 0.04019 -0.16973 29 11 H 1S 0.00148 0.08380 -0.05248 0.14490 -0.06083 30 12 H 1S 0.03373 0.05444 -0.01879 -0.10067 -0.13835 31 13 O 1S 0.40305 0.17186 0.59218 0.15129 0.03340 32 1PX 0.10522 -0.01919 0.04832 0.06493 -0.01662 33 1PY -0.21449 -0.04564 -0.17581 -0.05215 0.01444 34 1PZ 0.01634 0.01602 -0.00725 -0.04664 0.01548 35 14 S 1S 0.62412 -0.03487 0.04114 0.03670 -0.00782 36 1PX 0.15316 -0.15536 -0.28726 0.00748 0.03910 37 1PY 0.12474 0.09514 0.32016 0.08972 0.01916 38 1PZ 0.11742 -0.01005 -0.05780 -0.04701 -0.01498 39 1D 0 -0.05502 0.00333 -0.01130 -0.01131 -0.00327 40 1D+1 0.02969 -0.01633 -0.02721 0.00320 0.00485 41 1D-1 -0.01115 0.00664 0.01364 0.00006 0.00207 42 1D+2 0.00544 -0.02474 -0.07264 -0.01774 0.00298 43 1D-2 -0.07477 0.00616 -0.00818 -0.01074 -0.00621 44 15 O 1S 0.47648 -0.24370 -0.49721 -0.03437 0.04954 45 1PX -0.23620 0.07403 0.13662 0.01028 -0.00386 46 1PY 0.11705 -0.02566 -0.02514 0.01212 0.00986 47 1PZ -0.06841 0.03243 0.05114 -0.00947 -0.00914 48 16 C 1S 0.03902 0.20250 0.00433 -0.35201 0.29779 49 1PX 0.00704 -0.05695 0.03664 0.04907 -0.08985 50 1PY -0.02375 -0.08028 0.00038 0.08844 -0.01652 51 1PZ -0.00396 -0.02787 -0.00591 0.00474 -0.03658 52 17 C 1S 0.09249 0.17710 -0.02925 -0.29947 -0.30800 53 1PX 0.01510 -0.09347 0.01906 0.07318 0.10424 54 1PY 0.02791 0.04496 0.00932 -0.06394 0.01428 55 1PZ -0.02721 -0.03523 0.00456 0.01834 0.03988 56 18 H 1S 0.00919 0.06775 0.00096 -0.12347 0.14047 57 19 H 1S 0.05522 0.06380 -0.00557 -0.13603 -0.09491 6 7 8 9 10 O O O O O Eigenvalues -- -0.90569 -0.84890 -0.77590 -0.74768 -0.71677 1 1 C 1S -0.25339 0.30965 0.09796 -0.16780 0.18869 2 1PX -0.03508 -0.12680 -0.06214 0.05788 -0.07495 3 1PY -0.20859 -0.13698 -0.22853 -0.06910 0.10494 4 1PZ -0.01928 -0.06663 -0.03097 0.02953 -0.03902 5 2 C 1S -0.29642 -0.17198 -0.28257 0.08107 -0.10914 6 1PX 0.14322 -0.15734 0.06825 0.15541 -0.19426 7 1PY 0.05003 -0.02311 -0.18797 0.05885 -0.06536 8 1PZ 0.07047 -0.08484 0.03763 0.08282 -0.10091 9 3 C 1S 0.10518 -0.20152 0.22708 0.13995 -0.15579 10 1PX 0.14443 0.18322 0.10342 -0.08943 0.12489 11 1PY 0.13545 0.11254 -0.28263 0.08291 -0.06000 12 1PZ 0.06293 0.08342 0.06118 -0.03756 0.06832 13 4 C 1S -0.15306 -0.16656 0.20032 -0.16259 0.13012 14 1PX -0.14891 0.23835 -0.02315 0.05169 -0.10685 15 1PY 0.04241 -0.03094 0.31804 0.09743 -0.10790 16 1PZ -0.06092 0.10568 0.00154 0.00069 -0.07644 17 5 C 1S 0.26835 -0.20909 -0.29715 -0.04872 0.12729 18 1PX -0.17808 -0.11896 -0.02560 -0.16427 0.19336 19 1PY -0.03351 -0.05229 0.20080 -0.04614 0.03841 20 1PZ -0.08745 -0.06513 -0.00811 -0.09060 0.09385 21 6 C 1S 0.30818 0.26574 0.10557 0.14545 -0.19172 22 1PX 0.08558 -0.18385 -0.14763 -0.00137 0.05211 23 1PY -0.16065 0.08741 0.17031 -0.11660 0.12760 24 1PZ 0.04253 -0.09416 -0.07206 -0.00369 0.02522 25 7 H 1S 0.16102 0.18874 -0.07482 -0.11671 0.17104 26 8 H 1S -0.12190 0.19837 0.04971 -0.12429 0.15275 27 9 H 1S -0.12273 -0.06708 -0.24895 0.04952 -0.06183 28 10 H 1S 0.11189 -0.08051 -0.25494 -0.02151 0.06552 29 11 H 1S 0.15553 0.17755 0.05643 0.11270 -0.16628 30 12 H 1S -0.14470 0.15788 -0.17706 0.06746 -0.15040 31 13 O 1S 0.05050 -0.04618 -0.03661 -0.41139 -0.30353 32 1PX -0.03122 -0.04681 0.00922 0.08623 0.05601 33 1PY 0.03598 0.02005 -0.03584 -0.24654 -0.16214 34 1PZ 0.03220 0.06665 -0.02039 -0.03961 0.01660 35 14 S 1S -0.03709 0.01419 0.00787 0.41386 0.31708 36 1PX 0.04398 -0.04529 0.00501 -0.07479 -0.00700 37 1PY 0.01867 -0.04693 0.01638 -0.03756 -0.00533 38 1PZ -0.01788 0.06676 -0.02189 0.00014 -0.04352 39 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00014 40 1D+1 0.00512 -0.00717 0.00103 -0.00661 -0.00163 41 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 42 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 43 1D-2 -0.00601 0.00887 -0.00420 0.00764 0.00219 44 15 O 1S 0.06762 -0.04547 0.00988 -0.41207 -0.29650 45 1PX 0.00663 -0.01565 0.00523 -0.19163 -0.15649 46 1PY 0.00847 -0.01255 0.00731 0.05155 0.06850 47 1PZ -0.00957 0.02529 -0.01153 -0.04643 -0.07761 48 16 C 1S 0.37819 0.26304 -0.15396 -0.11648 0.20958 49 1PX -0.01654 0.09877 -0.03090 -0.14317 0.11430 50 1PY 0.00056 0.04046 -0.18317 -0.06421 0.09306 51 1PZ -0.00078 0.05375 0.00330 -0.01974 0.09782 52 17 C 1S -0.32730 0.32719 -0.16771 0.10097 -0.24092 53 1PX 0.03948 0.09166 -0.07835 0.16436 -0.11441 54 1PY 0.00041 0.01056 0.15468 0.00907 0.03073 55 1PZ 0.01142 0.05287 -0.03178 0.01547 -0.11698 56 18 H 1S 0.17364 0.12870 -0.17567 -0.08348 0.13064 57 19 H 1S -0.12882 0.21034 -0.07593 0.10795 -0.17716 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56139 -0.54490 1 1 C 1S -0.04182 -0.02306 0.19246 0.01158 -0.01727 2 1PX 0.32494 0.00227 -0.13983 0.00316 -0.14044 3 1PY -0.04235 0.31660 0.03664 0.02908 0.02779 4 1PZ 0.16625 0.00454 -0.07111 0.09392 -0.02213 5 2 C 1S -0.00207 0.07563 -0.17457 -0.00556 0.01405 6 1PX -0.00475 -0.25136 0.03361 -0.08455 0.05739 7 1PY -0.27971 0.06207 -0.22373 -0.04689 0.00834 8 1PZ -0.00072 -0.12401 0.01627 0.08625 0.08614 9 3 C 1S -0.09591 -0.01551 0.21243 0.01714 0.06750 10 1PX -0.11849 0.18834 0.11580 -0.07677 -0.14039 11 1PY -0.14139 -0.20252 0.13187 0.00403 -0.14862 12 1PZ -0.05577 0.10834 0.04906 0.23942 0.02318 13 4 C 1S -0.10298 -0.02734 -0.21073 -0.00373 0.03514 14 1PX -0.15025 0.07587 -0.14929 -0.06051 -0.17253 15 1PY 0.07301 0.27017 0.03601 0.01850 0.08692 16 1PZ -0.06406 0.05657 -0.06068 0.23570 0.05461 17 5 C 1S -0.00752 0.07969 0.17720 0.00421 0.00147 18 1PX -0.12526 -0.20481 0.06595 -0.09706 0.06566 19 1PY 0.25011 -0.18297 -0.20865 -0.02373 -0.07551 20 1PZ -0.05737 -0.09875 0.03373 0.08254 0.11041 21 6 C 1S -0.03270 -0.03112 -0.18268 -0.00423 -0.02842 22 1PX 0.27513 0.12701 0.10996 0.00966 -0.16912 23 1PY 0.18984 -0.27659 0.12773 -0.00341 -0.10033 24 1PZ 0.14153 0.06506 0.05646 0.09737 -0.02892 25 7 H 1S 0.18781 0.15699 -0.12321 0.08730 0.08506 26 8 H 1S -0.25656 0.03837 0.20747 -0.01943 0.09041 27 9 H 1S -0.17840 0.10807 -0.25043 -0.03103 0.00012 28 10 H 1S -0.17876 0.11328 0.24418 0.01016 0.07231 29 11 H 1S -0.25362 0.03095 -0.21560 -0.02959 0.12427 30 12 H 1S 0.07759 -0.20232 0.17716 0.01972 0.04174 31 13 O 1S 0.01706 -0.02838 0.01986 -0.12515 0.22130 32 1PX -0.02636 -0.05000 -0.03847 0.42061 0.07965 33 1PY 0.04988 -0.03384 -0.02349 -0.08979 0.47023 34 1PZ 0.11509 0.14721 -0.01704 -0.27900 0.06451 35 14 S 1S -0.00361 -0.03347 -0.02015 -0.07736 -0.01230 36 1PX -0.01569 -0.05021 -0.02915 0.20613 0.31404 37 1PY -0.03582 0.00320 -0.01829 0.30811 -0.12385 38 1PZ 0.10652 0.12519 0.02459 -0.27355 0.02473 39 1D 0 0.01297 0.00985 0.00221 -0.01958 0.00901 40 1D+1 -0.00110 -0.00387 0.00298 -0.01030 0.02043 41 1D-1 0.00619 0.01343 -0.00595 -0.00222 -0.00241 42 1D+2 0.00130 0.00340 -0.00631 -0.03315 0.04814 43 1D-2 0.00734 -0.00049 -0.00742 0.03785 0.02842 44 15 O 1S -0.03602 0.03199 0.02087 0.06369 -0.31543 45 1PX -0.04664 0.01042 0.00252 0.27868 -0.38441 46 1PY -0.00609 -0.00706 -0.03693 0.20126 0.17795 47 1PZ 0.05933 0.09077 0.04093 -0.17357 -0.19041 48 16 C 1S 0.05905 -0.05713 -0.02329 0.05255 -0.03549 49 1PX 0.23426 0.18035 -0.20859 -0.08212 0.13007 50 1PY 0.11905 -0.26773 -0.27719 0.01635 0.03435 51 1PZ 0.09846 0.13157 -0.07993 0.24769 0.06115 52 17 C 1S 0.07089 -0.06151 0.02577 0.06331 -0.01150 53 1PX 0.25880 0.06945 0.28163 -0.06740 0.09029 54 1PY -0.00769 0.30591 -0.17541 0.00294 -0.04057 55 1PZ 0.12393 0.06833 0.11832 0.26247 0.15588 56 18 H 1S 0.06896 -0.22914 -0.17241 -0.00522 -0.01022 57 19 H 1S 0.18723 0.13681 0.10476 0.11329 0.08602 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02297 -0.03169 0.03745 0.05233 0.02149 2 1PX -0.17146 -0.28855 0.16321 -0.09454 -0.01685 3 1PY -0.10715 -0.03474 -0.10626 0.05679 -0.30614 4 1PZ -0.05840 -0.13630 0.06918 -0.07940 0.14972 5 2 C 1S 0.02201 -0.06571 -0.00334 -0.07176 0.04168 6 1PX 0.15981 -0.05989 -0.04442 0.07654 0.06085 7 1PY 0.09077 0.44762 -0.00632 -0.10647 0.13159 8 1PZ 0.11885 -0.02127 -0.03981 -0.00674 0.19133 9 3 C 1S 0.02506 -0.03891 -0.03187 -0.00670 -0.05850 10 1PX -0.20680 0.13899 0.14162 -0.08171 -0.13454 11 1PY -0.06161 0.03758 0.26101 -0.05176 0.17098 12 1PZ -0.04426 0.09128 0.04445 -0.11532 0.11286 13 4 C 1S 0.02193 0.05036 -0.03271 0.02936 -0.03617 14 1PX -0.19962 -0.19943 0.21610 0.09601 -0.00942 15 1PY -0.03153 -0.01129 -0.16558 0.11221 -0.15904 16 1PZ -0.06468 -0.05136 0.09502 0.05440 0.16823 17 5 C 1S 0.02210 0.06661 0.00120 0.05271 0.06194 18 1PX 0.19068 -0.11516 -0.05713 -0.08163 0.08308 19 1PY -0.00735 0.43538 -0.00569 -0.11336 -0.10033 20 1PZ 0.12516 -0.02582 -0.03857 -0.04607 0.21013 21 6 C 1S -0.02333 0.02696 0.03763 -0.05881 0.00800 22 1PX -0.20298 0.22868 0.12239 0.10162 -0.11274 23 1PY 0.01514 0.07472 0.17691 -0.02855 0.30320 24 1PZ -0.07559 0.13370 0.05213 0.03698 0.10525 25 7 H 1S 0.11015 -0.09511 -0.11392 -0.27054 0.09129 26 8 H 1S 0.09397 0.19808 -0.12678 0.12679 -0.08603 27 9 H 1S 0.04875 0.29747 -0.00156 -0.11615 0.09888 28 10 H 1S 0.05574 -0.28769 -0.01037 0.08341 0.13057 29 11 H 1S 0.10238 -0.16877 -0.14371 -0.08177 -0.11738 30 12 H 1S -0.00240 0.02402 -0.09947 -0.26707 -0.26886 31 13 O 1S -0.16465 0.02517 0.01461 -0.00378 0.05785 32 1PX 0.19820 0.01107 0.20880 0.02440 -0.17651 33 1PY -0.20208 0.03698 0.17309 0.03495 -0.02627 34 1PZ 0.33150 -0.03096 0.28062 -0.05412 -0.05901 35 14 S 1S -0.08461 -0.01277 -0.09974 -0.00945 0.04069 36 1PX -0.06185 0.02731 0.21425 0.00953 -0.10216 37 1PY 0.22069 -0.00735 0.14114 0.03337 -0.15843 38 1PZ 0.34454 0.01210 0.26349 0.04893 -0.03999 39 1D 0 0.02520 0.00338 0.01998 0.01325 -0.00744 40 1D+1 0.00735 0.00589 0.02288 0.00838 -0.00144 41 1D-1 0.03563 -0.00644 0.02985 -0.00828 -0.01532 42 1D+2 -0.04123 0.00034 0.02526 0.00632 -0.00606 43 1D-2 0.03917 0.00124 0.06340 0.01592 -0.05735 44 15 O 1S 0.08900 -0.02427 -0.14035 -0.00541 0.01102 45 1PX 0.13367 -0.03736 -0.13307 -0.00423 -0.10334 46 1PY 0.13582 0.01136 0.36540 0.06525 -0.26221 47 1PZ 0.40529 0.00877 0.15471 0.07303 -0.04530 48 16 C 1S -0.02896 -0.02074 -0.01279 -0.02965 -0.03300 49 1PX 0.12101 -0.11887 -0.15995 -0.17493 0.02592 50 1PY 0.07129 -0.04011 -0.19338 0.42920 -0.11905 51 1PZ 0.10517 -0.05700 -0.09966 -0.26528 0.13865 52 17 C 1S -0.04930 0.01754 0.00549 0.03641 -0.03574 53 1PX 0.14364 0.15047 -0.23118 0.02174 -0.04186 54 1PY 0.00283 0.00555 0.08249 0.42864 0.35491 55 1PZ 0.06625 0.12163 -0.08418 0.12049 0.14602 56 18 H 1S 0.00434 -0.01012 -0.11669 0.35516 -0.13442 57 19 H 1S 0.08146 0.12168 -0.09424 0.22140 0.17224 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45781 -0.44366 -0.43622 -0.42761 1 1 C 1S -0.00074 -0.02942 0.00120 0.01654 -0.00456 2 1PX -0.11169 0.29586 0.13514 0.05920 -0.06685 3 1PY 0.17389 0.04817 -0.01358 -0.28568 0.03153 4 1PZ 0.30566 0.09919 -0.15157 0.10399 -0.00093 5 2 C 1S -0.03163 -0.00257 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10 H 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.000000 14 S 0.000000 15 O 0.000000 16 C 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.821393 Mulliken charges: 1 1 C -0.221132 2 C -0.069787 3 C -0.142527 4 C 0.204558 5 C -0.259805 6 C -0.055098 7 H 0.147613 8 H 0.154488 9 H 0.143326 10 H 0.160588 11 H 0.141275 12 H 0.176694 13 O -0.638870 14 S 1.198224 15 O -0.633233 16 C -0.089190 17 C -0.543501 18 H 0.147770 19 H 0.178607 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066644 2 C 0.073539 3 C -0.142527 4 C 0.204558 5 C -0.099216 6 C 0.086176 13 O -0.638870 14 S 1.198224 15 O -0.633233 16 C 0.206193 17 C -0.188200 APT charges: 1 1 C -0.438947 2 C 0.039124 3 C -0.430049 4 C 0.489083 5 C -0.407843 6 C 0.118603 7 H 0.129448 8 H 0.201005 9 H 0.161263 10 H 0.183924 11 H 0.172901 12 H 0.227730 13 O -0.536374 14 S 1.399955 15 O -0.835903 16 C 0.039241 17 C -0.885787 18 H 0.185751 19 H 0.186858 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237942 2 C 0.200386 3 C -0.430049 4 C 0.489083 5 C -0.223919 6 C 0.291504 13 O -0.536374 14 S 1.399955 15 O -0.835903 16 C 0.354440 17 C -0.471198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8215 Y= 0.5575 Z= -0.3819 Tot= 2.9013 N-N= 3.373123592338D+02 E-N=-6.031416201189D+02 KE=-3.430458497060D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168746 -0.903635 2 O -1.101671 -1.079936 3 O -1.080543 -0.892944 4 O -1.018450 -1.014051 5 O -0.992443 -1.003338 6 O -0.905689 -0.908854 7 O -0.848904 -0.859787 8 O -0.775902 -0.777239 9 O -0.747677 -0.660481 10 O -0.716773 -0.679344 11 O -0.636862 -0.621373 12 O -0.613532 -0.578983 13 O -0.593765 -0.609632 14 O -0.561391 -0.453663 15 O -0.544898 -0.420835 16 O -0.540166 -0.425729 17 O -0.531522 -0.525532 18 O -0.518623 -0.427086 19 O -0.513121 -0.530805 20 O -0.496814 -0.469482 21 O -0.481651 -0.445791 22 O -0.457809 -0.442650 23 O -0.443658 -0.332475 24 O -0.436218 -0.436630 25 O -0.427610 -0.277525 26 O -0.401413 -0.384030 27 O -0.380402 -0.366205 28 O -0.343886 -0.288707 29 O -0.312845 -0.335552 30 V -0.038832 -0.289049 31 V -0.013117 -0.178016 32 V 0.022831 -0.163774 33 V 0.030639 -0.238798 34 V 0.040731 -0.195606 35 V 0.088655 -0.205791 36 V 0.100895 -0.068997 37 V 0.138638 -0.214488 38 V 0.140107 -0.210254 39 V 0.156056 -0.225801 40 V 0.165483 -0.197078 41 V 0.179584 -0.216188 42 V 0.185504 -0.207830 43 V 0.189861 -0.214370 44 V 0.203145 -0.217396 45 V 0.205695 -0.238993 46 V 0.209843 -0.244510 47 V 0.210879 -0.255961 48 V 0.212357 -0.238420 49 V 0.219692 -0.221984 50 V 0.221224 -0.212578 51 V 0.222681 -0.224483 52 V 0.234455 -0.256062 53 V 0.279192 -0.063825 54 V 0.288597 -0.119631 55 V 0.294496 -0.095708 56 V 0.299827 -0.102749 57 V 0.331047 -0.035788 Total kinetic energy from orbitals=-3.430458497060D+01 Exact polarizability: 159.979 -11.124 117.255 17.459 0.063 47.182 Approx polarizability: 127.261 -14.936 106.590 18.817 -1.835 37.920 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.4390 -2.0677 -0.5509 -0.5137 0.0910 0.4104 Low frequencies --- 0.8775 66.1043 95.9865 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2825583 37.4222822 41.2732563 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.4390 66.1043 95.9865 Red. masses -- 7.2527 7.5100 5.8483 Frc consts -- 0.5278 0.0193 0.0317 IR Inten -- 33.3812 3.0332 0.9189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 2 6 -0.05 0.01 -0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 3 6 -0.02 0.06 0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 4 6 0.00 -0.02 0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 5 6 -0.02 -0.02 -0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 6 6 0.01 -0.02 -0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 7 1 0.02 0.04 -0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 8 1 0.00 -0.03 -0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 9 1 -0.05 0.01 -0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 10 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 11 1 0.00 0.00 -0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 12 1 -0.14 -0.06 0.26 -0.04 -0.07 -0.18 -0.05 -0.07 -0.18 13 8 0.23 -0.06 -0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 14 16 0.12 0.04 -0.11 0.13 -0.06 0.00 0.13 0.10 0.00 15 8 0.02 -0.05 -0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 16 6 -0.31 0.10 0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 17 6 -0.20 -0.08 0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 18 1 -0.39 0.14 0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 0.04 0.06 -0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7578 158.3715 218.3245 Red. masses -- 4.9995 13.1352 5.5480 Frc consts -- 0.0342 0.1941 0.1558 IR Inten -- 3.9492 6.9491 38.8281 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 -0.09 0.05 -0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 -0.11 0.04 0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 -0.11 0.03 0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 -0.10 0.04 0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 -0.07 0.05 -0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 -0.05 0.05 -0.08 -0.02 0.01 -0.06 7 1 0.06 -0.16 0.12 -0.11 0.06 0.00 0.12 -0.06 -0.13 8 1 0.24 0.12 -0.33 -0.08 0.04 -0.04 -0.08 0.08 0.25 9 1 0.29 0.02 -0.22 -0.12 0.04 0.06 0.09 -0.02 0.07 10 1 -0.27 -0.04 0.32 -0.07 0.05 -0.05 -0.03 -0.06 -0.21 11 1 -0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 0.05 -0.16 12 1 -0.07 -0.15 -0.02 -0.16 0.04 0.20 -0.17 -0.13 0.37 13 8 -0.16 -0.04 -0.10 -0.12 -0.22 0.12 0.04 0.13 -0.09 14 16 -0.03 0.01 -0.06 0.11 -0.14 0.18 -0.01 0.13 0.06 15 8 0.03 0.25 0.04 0.47 0.23 -0.49 -0.04 0.00 -0.08 16 6 0.07 -0.10 0.12 -0.07 0.03 -0.05 0.18 -0.11 -0.22 17 6 -0.03 -0.14 0.02 -0.11 0.04 0.13 -0.18 -0.13 0.32 18 1 0.11 -0.09 0.17 -0.04 0.01 -0.13 0.22 -0.13 -0.33 19 1 0.06 -0.17 -0.05 -0.17 0.08 0.15 -0.15 -0.08 0.22 7 8 9 A A A Frequencies -- 239.2574 291.8912 303.9931 Red. masses -- 3.7020 10.5386 10.9032 Frc consts -- 0.1249 0.5290 0.5937 IR Inten -- 8.2620 42.1587 109.6297 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 8 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 9 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 10 1 -0.22 0.00 0.38 0.04 0.00 -0.05 -0.10 -0.03 0.16 11 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 12 1 0.00 0.00 -0.17 -0.11 0.08 0.43 -0.03 -0.15 -0.34 13 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 14 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 15 8 0.02 -0.06 0.03 0.00 0.31 0.11 0.01 0.22 -0.09 16 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 17 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 18 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 19 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 10 11 12 A A A Frequencies -- 347.9920 419.6377 436.5487 Red. masses -- 2.7379 2.6533 2.5809 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6071 4.4540 8.3472 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.12 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.15 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 8 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 9 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 10 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 11 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 12 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 13 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 14 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 15 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 16 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 17 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 18 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 19 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 13 14 15 A A A Frequencies -- 448.2475 489.3808 558.2136 Red. masses -- 2.8232 4.8024 6.7802 Frc consts -- 0.3342 0.6776 1.2448 IR Inten -- 7.5931 0.5134 1.3799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 8 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 9 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 10 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 11 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 12 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 13 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 14 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 15 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 16 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 -0.12 -0.08 -0.09 17 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 16 17 18 A A A Frequencies -- 707.4983 712.6781 747.5172 Red. masses -- 1.4153 1.7371 1.1256 Frc consts -- 0.4174 0.5198 0.3706 IR Inten -- 21.3929 0.6580 7.5386 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 2 6 0.01 0.00 0.01 -0.02 0.00 0.03 -0.01 0.00 0.01 3 6 0.05 -0.01 -0.11 0.07 0.00 -0.14 -0.02 0.01 0.05 4 6 -0.04 -0.01 0.09 -0.07 -0.01 0.16 0.03 0.00 -0.05 5 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 6 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 7 1 -0.41 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 8 1 -0.03 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 9 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 10 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 11 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 12 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 13 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 14 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 17 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.8005 822.3752 855.4803 Red. masses -- 1.2855 5.2288 2.8849 Frc consts -- 0.5016 2.0835 1.2440 IR Inten -- 51.7421 5.3951 28.5046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 7 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 8 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 9 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 10 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 11 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 12 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 13 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.02 14 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 16 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 17 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 22 23 24 A A A Frequencies -- 893.4149 897.8492 945.4688 Red. masses -- 4.4392 1.6026 1.5383 Frc consts -- 2.0877 0.7612 0.8102 IR Inten -- 84.2494 16.5643 6.3047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 0.02 0.00 0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 7 1 -0.05 0.10 0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 8 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 9 1 -0.25 0.07 0.10 -0.22 0.00 0.42 -0.10 0.04 0.12 10 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 11 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 12 1 0.03 -0.09 0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 13 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 14 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 15 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 16 6 0.06 0.11 0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 17 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 18 1 -0.06 0.17 0.30 -0.03 -0.06 -0.10 -0.23 -0.12 -0.20 19 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 25 26 27 A A A Frequencies -- 955.6149 962.5827 985.6978 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0104 1.4720 3.7781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 8 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 9 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 10 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 11 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 12 1 0.30 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 13 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 14 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 16 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 17 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5902 1058.0159 1106.3753 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2931 IR Inten -- 122.5526 19.8802 4.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 4 6 0.02 0.00 -0.04 0.00 0.00 0.01 0.01 0.04 0.01 5 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 -0.02 -0.05 -0.01 8 1 0.01 0.02 0.00 0.01 0.04 0.02 -0.04 0.34 -0.02 9 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 0.49 0.18 0.27 10 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 0.53 0.07 0.28 11 1 0.01 -0.02 0.03 0.00 0.01 0.00 0.07 -0.29 0.03 12 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 0.05 0.00 0.05 13 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 14 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 15 8 0.07 -0.03 0.02 0.04 -0.02 0.01 0.01 0.00 0.00 16 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 -0.01 0.01 -0.01 17 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 -0.02 -0.01 18 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 0.05 0.02 0.02 19 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 -0.06 0.02 0.02 31 32 33 A A A Frequencies -- 1166.9181 1178.5008 1194.4481 Red. masses -- 1.3703 11.5357 1.0587 Frc consts -- 1.0994 9.4396 0.8900 IR Inten -- 12.0042 266.7119 1.8199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 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 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 0.04 0.01 8 1 0.13 0.53 0.07 -0.05 -0.21 -0.03 0.14 0.63 0.08 9 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 -0.27 -0.05 -0.14 10 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 -0.24 -0.08 -0.12 11 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 0.36 -0.48 0.18 12 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 -0.02 -0.01 0.00 13 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 14 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 15 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 16 6 0.00 -0.05 0.01 -0.04 0.05 0.06 0.01 0.00 0.00 17 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 0.01 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 -0.03 0.00 -0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 0.03 -0.03 0.01 34 35 36 A A A Frequencies -- 1271.4431 1301.9005 1322.5791 Red. masses -- 1.3234 1.1476 1.2029 Frc consts -- 1.2604 1.1461 1.2397 IR Inten -- 1.0038 27.1087 23.0226 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 7 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 8 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 9 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 10 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 11 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 12 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 17 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6618 1382.1758 1448.0760 Red. masses -- 1.9050 1.9546 6.5203 Frc consts -- 2.0749 2.2001 8.0556 IR Inten -- 7.2073 14.5361 16.7793 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 8 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 9 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 10 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 11 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 12 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 13 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 17 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 18 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 19 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 40 41 42 A A A Frequencies -- 1572.7873 1651.1290 1658.8309 Red. masses -- 8.3361 9.6257 9.8551 Frc consts -- 12.1493 15.4613 15.9778 IR Inten -- 140.4406 98.5792 17.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.07 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 8 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 9 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 10 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 11 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 12 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 13 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 14 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 16 6 -0.15 -0.24 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 17 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.09 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2886 2707.7495 2709.9018 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0373 4.7355 4.7330 IR Inten -- 48.6805 34.6928 63.7528 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.01 0.59 -0.08 0.49 -0.08 0.01 -0.07 8 1 0.09 -0.25 0.04 0.01 0.00 0.01 0.00 0.00 0.00 9 1 0.11 -0.14 0.05 -0.01 0.05 0.00 0.00 0.00 0.00 10 1 -0.04 -0.18 -0.02 0.00 0.01 0.00 -0.01 0.05 -0.01 11 1 0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 12 1 0.00 -0.02 0.00 0.02 -0.08 0.00 0.16 -0.52 0.03 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 -0.02 -0.01 -0.05 0.05 -0.05 0.01 -0.01 0.01 17 6 0.02 -0.01 0.01 0.00 0.01 0.01 0.03 0.07 0.04 18 1 0.01 -0.02 0.00 0.03 -0.59 0.14 0.00 0.09 -0.02 19 1 0.02 -0.01 -0.01 -0.07 -0.06 -0.07 -0.49 -0.40 -0.53 46 47 48 A A A Frequencies -- 2743.8915 2746.8309 2756.4887 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5818 50.2119 71.9468 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 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 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 8 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 9 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 10 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 11 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 12 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2396 2765.5626 2776.0200 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7465 4.8424 4.7896 IR Inten -- 225.1550 209.3463 111.9890 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 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 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 8 1 -0.19 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 9 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 10 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 11 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 12 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 13 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 17 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 18 1 0.07 -0.69 0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 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 -- 897.206422612.608203049.19391 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01920 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09654 0.03315 0.02841 Rotational constants (GHZ): 2.01151 0.69078 0.59187 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.5 (Joules/Mol) 82.76804 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.11 138.10 155.04 227.86 314.12 (Kelvin) 344.24 419.97 437.38 500.68 603.76 628.10 644.93 704.11 803.14 1017.93 1025.38 1075.51 1170.88 1183.21 1230.84 1285.42 1291.80 1360.32 1374.92 1384.94 1418.20 1497.18 1522.25 1591.83 1678.93 1695.60 1718.54 1829.32 1873.14 1902.89 1956.25 1988.64 2083.46 2262.89 2375.60 2386.68 2495.25 3895.84 3898.94 3947.84 3952.07 3965.97 3972.80 3979.02 3994.07 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143071 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128172 Sum of electronic and thermal Energies= 0.138399 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.186 38.223 99.479 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.838 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856711D-44 -44.067166 -101.468399 Total V=0 0.400091D+17 16.602159 38.227884 Vib (Bot) 0.104568D-57 -57.980602 -133.505270 Vib (Bot) 1 0.312156D+01 0.494372 1.138334 Vib (Bot) 2 0.213972D+01 0.330356 0.760673 Vib (Bot) 3 0.190156D+01 0.279111 0.642677 Vib (Bot) 4 0.127716D+01 0.106247 0.244642 Vib (Bot) 5 0.906642D+00 -0.042564 -0.098007 Vib (Bot) 6 0.819816D+00 -0.086283 -0.198675 Vib (Bot) 7 0.654475D+00 -0.184107 -0.423921 Vib (Bot) 8 0.624183D+00 -0.204688 -0.471312 Vib (Bot) 9 0.530873D+00 -0.275009 -0.633233 Vib (Bot) 10 0.418547D+00 -0.378256 -0.870967 Vib (Bot) 11 0.397081D+00 -0.401121 -0.923616 Vib (Bot) 12 0.383116D+00 -0.416669 -0.959416 Vib (Bot) 13 0.338991D+00 -0.469812 -1.081783 Vib (Bot) 14 0.278912D+00 -0.554532 -1.276857 Vib (V=0) 0.488340D+03 2.688723 6.191013 Vib (V=0) 1 0.366135D+01 0.563642 1.297833 Vib (V=0) 2 0.269736D+01 0.430939 0.992273 Vib (V=0) 3 0.246620D+01 0.392029 0.902679 Vib (V=0) 4 0.187155D+01 0.272201 0.626767 Vib (V=0) 5 0.153537D+01 0.186214 0.428774 Vib (V=0) 6 0.146026D+01 0.164430 0.378614 Vib (V=0) 7 0.132361D+01 0.121761 0.280365 Vib (V=0) 8 0.129975D+01 0.113861 0.262174 Vib (V=0) 9 0.122926D+01 0.089645 0.206416 Vib (V=0) 10 0.115206D+01 0.061475 0.141551 Vib (V=0) 11 0.113849D+01 0.056330 0.129705 Vib (V=0) 12 0.112990D+01 0.053041 0.122132 Vib (V=0) 13 0.110408D+01 0.043001 0.099014 Vib (V=0) 14 0.107253D+01 0.030410 0.070022 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.957023D+06 5.980922 13.771582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002704 -0.000002046 -0.000000149 2 6 0.000000022 0.000001965 -0.000000042 3 6 -0.000001331 -0.000015175 -0.000012241 4 6 -0.000004449 -0.000009472 0.000005843 5 6 0.000002353 -0.000000946 -0.000003486 6 6 -0.000001279 -0.000001390 -0.000000043 7 1 -0.000000429 -0.000004186 0.000001486 8 1 0.000000767 -0.000000269 -0.000000126 9 1 0.000000900 -0.000000497 -0.000000005 10 1 -0.000000467 0.000000330 -0.000000195 11 1 0.000000326 0.000000371 0.000000363 12 1 0.000000795 -0.000004627 -0.000000218 13 8 -0.000010437 0.000004498 -0.000009389 14 16 0.000003729 0.000005430 0.000012710 15 8 -0.000001026 -0.000006013 -0.000007621 16 6 0.000032207 0.000017847 0.000002549 17 6 -0.000000251 0.000008360 0.000005800 18 1 -0.000008746 0.000002872 0.000004956 19 1 -0.000009980 0.000002946 -0.000000192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032207 RMS 0.000007019 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 0.000035019 RMS 0.000008383 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 --- -0.15300 0.00536 0.00695 0.00861 0.01091 Eigenvalues --- 0.01736 0.01837 0.02207 0.02276 0.02318 Eigenvalues --- 0.02505 0.02829 0.03024 0.03366 0.03734 Eigenvalues --- 0.04670 0.05792 0.06213 0.07666 0.08174 Eigenvalues --- 0.09990 0.10578 0.10890 0.10945 0.11085 Eigenvalues --- 0.11219 0.13675 0.14598 0.14805 0.15605 Eigenvalues --- 0.16427 0.19490 0.24991 0.26038 0.26238 Eigenvalues --- 0.26427 0.27079 0.27557 0.27773 0.27996 Eigenvalues --- 0.28044 0.39916 0.40941 0.41914 0.45989 Eigenvalues --- 0.50104 0.51791 0.64057 0.66716 0.70312 Eigenvalues --- 0.76521 Eigenvectors required to have negative eigenvalues: R17 D19 R15 A28 A26 1 0.44631 0.32233 -0.27768 -0.25964 0.25477 D26 D17 R7 D29 R6 1 -0.25299 0.24417 -0.24026 -0.18921 0.18419 Angle between quadratic step and forces= 69.10 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025434 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55900 0.00001 0.00000 0.00001 0.00001 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 0.00000 0.00000 -0.00001 -0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 -0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.58987 0.00003 0.00000 0.00006 0.00006 2.58993 R8 2.76111 0.00000 0.00000 -0.00001 -0.00001 2.76110 R9 2.59242 -0.00002 0.00000 -0.00001 -0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05840 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 2.04831 0.00000 0.00000 0.00000 0.00000 2.04830 R14 2.04580 0.00000 0.00000 0.00001 0.00001 2.04580 R15 2.74754 0.00001 0.00000 -0.00002 -0.00002 2.74753 R16 2.69832 0.00000 0.00000 -0.00005 -0.00005 2.69828 R17 4.43898 0.00000 0.00000 0.00024 0.00024 4.43921 R18 2.04804 0.00000 0.00000 0.00000 0.00000 2.04805 R19 2.05051 0.00000 0.00000 -0.00002 -0.00002 2.05049 A1 2.09758 0.00000 0.00000 0.00001 0.00001 2.09759 A2 2.12717 0.00000 0.00000 -0.00001 -0.00001 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06226 0.00000 0.00000 -0.00001 -0.00001 2.06225 A8 2.10296 0.00001 0.00000 0.00002 0.00002 2.10299 A9 2.11016 -0.00001 0.00000 0.00000 0.00000 2.11016 A10 2.05095 0.00001 0.00000 0.00003 0.00003 2.05097 A11 2.12262 -0.00004 0.00000 -0.00010 -0.00010 2.12252 A12 2.10296 0.00002 0.00000 0.00007 0.00007 2.10303 A13 2.12250 -0.00001 0.00000 -0.00002 -0.00002 2.12249 A14 2.04206 0.00000 0.00000 0.00001 0.00001 2.04207 A15 2.11845 0.00000 0.00000 0.00001 0.00001 2.11846 A16 2.10879 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.24669 0.00001 0.00000 0.00028 0.00028 2.24697 A20 1.68583 0.00001 0.00000 0.00005 0.00005 1.68587 A21 1.73546 0.00001 0.00000 0.00014 0.00014 1.73560 A22 2.16442 0.00000 0.00000 -0.00004 -0.00004 2.16438 A23 2.13127 0.00000 0.00000 -0.00005 -0.00005 2.13122 A24 1.97816 0.00001 0.00000 0.00007 0.00007 1.97823 A25 2.12634 0.00001 0.00000 0.00004 0.00004 2.12638 A26 1.71926 -0.00003 0.00000 -0.00024 -0.00024 1.71902 A27 2.14672 -0.00001 0.00000 -0.00008 -0.00008 2.14664 A28 1.81120 0.00001 0.00000 0.00002 0.00002 1.81122 A29 1.94789 0.00000 0.00000 0.00008 0.00008 1.94797 A30 1.50461 0.00002 0.00000 0.00012 0.00012 1.50473 D1 -0.02042 0.00000 0.00000 0.00000 0.00000 -0.02043 D2 3.13283 0.00000 0.00000 -0.00003 -0.00003 3.13280 D3 3.12317 0.00000 0.00000 0.00002 0.00002 3.12319 D4 -0.00676 0.00000 0.00000 -0.00001 -0.00001 -0.00677 D5 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D6 3.13756 0.00000 0.00000 0.00003 0.00003 3.13759 D7 3.13481 0.00000 0.00000 0.00000 0.00000 3.13481 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 0.02960 0.00000 0.00000 -0.00006 -0.00006 0.02953 D10 3.03852 0.00000 0.00000 0.00000 0.00000 3.03852 D11 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D12 -0.11426 0.00000 0.00000 0.00003 0.00003 -0.11423 D13 -0.01418 0.00000 0.00000 0.00011 0.00011 -0.01407 D14 3.00418 0.00000 0.00000 0.00008 0.00008 3.00427 D15 -3.02253 0.00000 0.00000 0.00004 0.00004 -3.02249 D16 -0.00416 0.00000 0.00000 0.00001 0.00001 -0.00415 D17 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D18 -0.10180 0.00001 0.00000 0.00029 0.00029 -0.10151 D19 -0.39442 0.00000 0.00000 0.00014 0.00014 -0.39428 D20 2.90344 0.00001 0.00000 0.00036 0.00036 2.90380 D21 -0.00995 0.00000 0.00000 -0.00009 -0.00009 -0.01004 D22 -3.13203 0.00000 0.00000 -0.00008 -0.00008 -3.13211 D23 -3.02977 0.00000 0.00000 -0.00005 -0.00005 -3.02983 D24 0.13134 0.00000 0.00000 -0.00004 -0.00004 0.13130 D25 -3.04831 0.00001 0.00000 0.00001 0.00001 -3.04830 D26 -1.09182 0.00000 0.00000 -0.00012 -0.00012 -1.09194 D27 0.49636 0.00000 0.00000 -0.00014 -0.00014 0.49622 D28 -0.03357 0.00000 0.00000 -0.00002 -0.00002 -0.03359 D29 1.92292 0.00000 0.00000 -0.00015 -0.00015 1.92277 D30 -2.77208 -0.00001 0.00000 -0.00017 -0.00017 -2.77225 D31 0.02010 0.00000 0.00000 0.00003 0.00003 0.02013 D32 -3.12236 0.00000 0.00000 0.00002 0.00002 -3.12234 D33 3.14132 0.00000 0.00000 0.00001 0.00001 3.14134 D34 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D35 0.88393 -0.00001 0.00000 0.00020 0.00020 0.88413 D36 3.08050 -0.00001 0.00000 0.00016 0.00016 3.08066 D37 -1.25964 0.00000 0.00000 0.00027 0.00027 -1.25937 D38 -3.11084 0.00000 0.00000 0.00055 0.00055 -3.11029 D39 -0.91427 0.00000 0.00000 0.00051 0.00051 -0.91376 D40 1.02877 0.00001 0.00000 0.00062 0.00062 1.02939 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.859464D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,16) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,17) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,11) 1.0902 -DE/DX = 0.0 ! ! R13 R(7,16) 1.0839 -DE/DX = 0.0 ! ! R14 R(12,17) 1.0826 -DE/DX = 0.0 ! ! R15 R(13,14) 1.4539 -DE/DX = 0.0 ! ! R16 R(14,15) 1.4279 -DE/DX = 0.0 ! ! R17 R(14,17) 2.349 -DE/DX = 0.0 ! ! R18 R(16,18) 1.0838 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0851 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1825 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.878 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.9394 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6888 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3091 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9989 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.159 -DE/DX = 0.0 ! ! A8 A(2,3,16) 120.4909 -DE/DX = 0.0 ! ! A9 A(4,3,16) 120.9033 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5105 -DE/DX = 0.0 ! ! A11 A(3,4,17) 121.6175 -DE/DX = 0.0 ! ! A12 A(5,4,17) 120.4905 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6105 -DE/DX = 0.0 ! ! A14 A(4,5,10) 117.0016 -DE/DX = 0.0 ! ! A15 A(6,5,10) 121.3782 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8245 -DE/DX = 0.0 ! ! A17 A(1,6,11) 117.6458 -DE/DX = 0.0 ! ! A18 A(5,6,11) 121.5297 -DE/DX = 0.0 ! ! A19 A(13,14,15) 128.7258 -DE/DX = 0.0 ! ! A20 A(13,14,17) 96.5907 -DE/DX = 0.0 ! ! A21 A(15,14,17) 99.4344 -DE/DX = 0.0 ! ! A22 A(3,16,7) 124.012 -DE/DX = 0.0 ! ! A23 A(3,16,18) 122.1128 -DE/DX = 0.0 ! ! A24 A(7,16,18) 113.3402 -DE/DX = 0.0 ! ! A25 A(4,17,12) 121.8304 -DE/DX = 0.0 ! ! A26 A(4,17,14) 98.5064 -DE/DX = 0.0 ! ! A27 A(4,17,19) 122.9981 -DE/DX = 0.0 ! ! A28 A(12,17,14) 103.7741 -DE/DX = 0.0 ! ! A29 A(12,17,19) 111.6061 -DE/DX = 0.0 ! ! A30 A(14,17,19) 86.2077 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1702 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.498 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.9442 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.3876 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2787 -DE/DX = 0.0 ! ! D6 D(2,1,6,11) 179.7688 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.6113 -DE/DX = 0.0 ! ! D8 D(8,1,6,11) -0.3412 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6957 -DE/DX = 0.0 ! ! D10 D(1,2,3,16) 174.0941 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.945 -DE/DX = 0.0 ! ! D12 D(9,2,3,16) -6.5466 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8124 -DE/DX = 0.0 ! ! D14 D(2,3,4,17) 172.1271 -DE/DX = 0.0 ! ! D15 D(16,3,4,5) -173.1781 -DE/DX = 0.0 ! ! D16 D(16,3,4,17) -0.2385 -DE/DX = 0.0 ! ! D17 D(2,3,16,7) 165.2133 -DE/DX = 0.0 ! ! D18 D(2,3,16,18) -5.8328 -DE/DX = 0.0 ! ! D19 D(4,3,16,7) -22.5987 -DE/DX = 0.0 ! ! D20 D(4,3,16,18) 166.3551 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.5701 -DE/DX = 0.0 ! ! D22 D(3,4,5,10) -179.4519 -DE/DX = 0.0 ! ! D23 D(17,4,5,6) -173.5932 -DE/DX = 0.0 ! ! D24 D(17,4,5,10) 7.525 -DE/DX = 0.0 ! ! D25 D(3,4,17,12) -174.6552 -DE/DX = 0.0 ! ! D26 D(3,4,17,14) -62.5567 -DE/DX = 0.0 ! ! D27 D(3,4,17,19) 28.4394 -DE/DX = 0.0 ! ! D28 D(5,4,17,12) -1.9233 -DE/DX = 0.0 ! ! D29 D(5,4,17,14) 110.1752 -DE/DX = 0.0 ! ! D30 D(5,4,17,19) -158.8287 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1515 -DE/DX = 0.0 ! ! D32 D(4,5,6,11) -178.8978 -DE/DX = 0.0 ! ! D33 D(10,5,6,1) 179.9845 -DE/DX = 0.0 ! ! D34 D(10,5,6,11) -0.0648 -DE/DX = 0.0 ! ! D35 D(13,14,17,4) 50.6454 -DE/DX = 0.0 ! ! D36 D(13,14,17,12) 176.4999 -DE/DX = 0.0 ! ! D37 D(13,14,17,19) -72.172 -DE/DX = 0.0 ! ! D38 D(15,14,17,4) -178.2383 -DE/DX = 0.0 ! ! D39 D(15,14,17,12) -52.3838 -DE/DX = 0.0 ! ! D40 D(15,14,17,19) 58.9443 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C8H8O2S1|HNT14|05-Mar-201 8|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Ti tle Card Required||0,1|C,1.0909654912,0.7942184476,-0.0567797227|C,1.9 059216249,1.8123959751,0.3078151421|C,3.1843700499,1.571917166,0.96781 42714|C,3.5914245873,0.189444938,1.1977920361|C,2.676640564,-0.8643863 514,0.7648124985|C,1.4884079354,-0.5775713367,0.1818522693|H,4.8878222 226,2.5481877963,1.8952787082|H,0.1295298183,0.9706114444,-0.533807844 9|H,1.6285795466,2.8520071628,0.1295237422|H,2.9845233912,-1.892901973 1,0.9487818695|H,0.7990653186,-1.3645496459,-0.1246249146|H,5.17803414 44,-1.1488780374,1.756433033|O,5.4813542076,2.0329295115,-0.1672262906 |S,6.1042105761,0.7197462382,-0.128036375|O,7.412983428,0.3648295147,0 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 14:49:38 2018.