Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12552. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial\Method 3\Alternative Path\endo\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 1.40566 0.36829 -0.78569 O 0.67087 -0.82407 -1.18476 O 2.76199 0.51473 -0.3713 C 0.55487 -0.41462 1.7411 C 0.17851 0.79263 1.19747 C -1.04763 0.90972 0.38239 C -1.56007 -0.36434 -0.19039 C -0.7165 -1.56399 0.05126 C 0.09615 -1.63187 1.1608 H 1.29866 -0.46082 2.53906 H 0.60198 1.72446 1.5769 H -0.92974 -2.44814 -0.55193 H 0.50546 -2.5763 1.5065 C -1.64788 2.09514 0.19536 H -2.54954 2.22431 -0.38389 H -1.28491 3.0189 0.61947 C -2.71404 -0.46775 -0.86459 H -3.37873 0.36564 -1.04329 H -3.07703 -1.39543 -1.28368 Add virtual bond connecting atoms C8 and O2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4563 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4258 calculate D2E/DX2 analytically ! ! R3 R(2,8) 2.0 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.3764 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4244 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.0918 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.477 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.0916 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.4879 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.3418 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4863 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.3405 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.377 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0913 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0858 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.0694 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 118.9172 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 120.0374 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 120.799 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 118.7492 calculate D2E/DX2 analytically ! ! A6 A(4,5,6) 120.9627 calculate D2E/DX2 analytically ! ! A7 A(4,5,11) 120.3543 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 116.4995 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 115.4973 calculate D2E/DX2 analytically ! ! A10 A(5,6,14) 121.2199 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 123.2801 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 115.6617 calculate D2E/DX2 analytically ! ! A13 A(6,7,17) 123.7905 calculate D2E/DX2 analytically ! ! A14 A(8,7,17) 120.537 calculate D2E/DX2 analytically ! ! A15 A(2,8,7) 89.6922 calculate D2E/DX2 analytically ! ! A16 A(2,8,9) 96.1325 calculate D2E/DX2 analytically ! ! A17 A(2,8,12) 95.3756 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 120.3808 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 116.9452 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 121.381 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 118.4382 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 119.4849 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 121.4592 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 123.6538 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 123.4283 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9141 calculate D2E/DX2 analytically ! ! A27 A(7,17,18) 123.5781 calculate D2E/DX2 analytically ! ! A28 A(7,17,19) 123.3943 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0274 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 108.0018 calculate D2E/DX2 analytically ! ! D2 D(1,2,8,7) 68.0409 calculate D2E/DX2 analytically ! ! D3 D(1,2,8,9) -52.4955 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,12) -174.9173 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) 23.2681 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) -174.1091 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) -164.2117 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) -1.5889 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 0.3793 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) 171.5033 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) -172.2933 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) -1.1693 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) -20.2248 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,14) 159.2012 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) 176.512 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,14) -4.062 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -4.2978 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,17) 174.5076 calculate D2E/DX2 analytically ! ! D19 D(14,6,7,8) 176.2894 calculate D2E/DX2 analytically ! ! D20 D(14,6,7,17) -4.9052 calculate D2E/DX2 analytically ! ! D21 D(5,6,14,15) -179.3735 calculate D2E/DX2 analytically ! ! D22 D(5,6,14,16) -0.1411 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) 0.0068 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) 179.2391 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,2) -69.5139 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 27.4177 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,12) -165.3892 calculate D2E/DX2 analytically ! ! D28 D(17,7,8,2) 111.6388 calculate D2E/DX2 analytically ! ! D29 D(17,7,8,9) -151.4296 calculate D2E/DX2 analytically ! ! D30 D(17,7,8,12) 15.7635 calculate D2E/DX2 analytically ! ! D31 D(6,7,17,18) -0.5915 calculate D2E/DX2 analytically ! ! D32 D(6,7,17,19) 179.5795 calculate D2E/DX2 analytically ! ! D33 D(8,7,17,18) 178.1583 calculate D2E/DX2 analytically ! ! D34 D(8,7,17,19) -1.6707 calculate D2E/DX2 analytically ! ! D35 D(2,8,9,4) 67.2109 calculate D2E/DX2 analytically ! ! D36 D(2,8,9,13) -103.7298 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) -26.0409 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) 163.0184 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) 167.342 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -3.5986 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 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 16 0 1.405656 0.368286 -0.785690 2 8 0 0.670866 -0.824074 -1.184762 3 8 0 2.761989 0.514725 -0.371303 4 6 0 0.554872 -0.414616 1.741097 5 6 0 0.178508 0.792627 1.197473 6 6 0 -1.047625 0.909722 0.382394 7 6 0 -1.560074 -0.364337 -0.190391 8 6 0 -0.716499 -1.563986 0.051258 9 6 0 0.096148 -1.631867 1.160798 10 1 0 1.298664 -0.460818 2.539060 11 1 0 0.601982 1.724456 1.576895 12 1 0 -0.929736 -2.448140 -0.551929 13 1 0 0.505463 -2.576299 1.506499 14 6 0 -1.647878 2.095139 0.195363 15 1 0 -2.549536 2.224308 -0.383889 16 1 0 -1.284908 3.018895 0.619474 17 6 0 -2.714037 -0.467746 -0.864589 18 1 0 -3.378734 0.365637 -1.043289 19 1 0 -3.077032 -1.395430 -1.283678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.456330 0.000000 3 O 1.425763 2.612833 0.000000 4 C 2.778745 2.956647 3.193317 0.000000 5 C 2.370420 2.920819 3.035237 1.376449 0.000000 6 C 2.770589 2.900903 3.903491 2.483534 1.476979 7 C 3.112342 2.485402 4.414262 2.864641 2.507469 8 C 2.989598 1.999999 4.074245 2.406863 2.769200 9 C 3.082895 2.546465 3.749920 1.424386 2.426170 10 H 3.428239 3.793802 3.400473 1.091836 2.150751 11 H 2.840228 3.758524 3.150326 2.145882 1.091603 12 H 3.666191 2.366431 4.737091 3.405473 3.845931 13 H 3.838627 3.215670 4.262919 2.174937 3.398832 14 C 3.642603 3.975314 4.718659 3.679711 2.456918 15 H 4.387460 4.506109 5.579886 4.595306 3.463039 16 H 4.029808 4.674263 4.861058 4.053619 2.726158 17 C 4.204408 3.418633 5.585288 4.180692 3.769278 18 H 4.791320 4.223113 6.179180 4.882095 4.225791 19 H 4.842848 3.792489 6.210901 4.827213 4.641362 6 7 8 9 10 6 C 0.000000 7 C 1.487922 0.000000 8 C 2.517643 1.486328 0.000000 9 C 2.893753 2.485038 1.376983 0.000000 10 H 3.469101 3.953681 3.386299 2.171867 0.000000 11 H 2.193588 3.487240 3.857436 3.419636 2.487278 12 H 3.487419 2.206869 1.091345 2.156890 4.297607 13 H 3.978447 3.469676 2.153066 1.085818 2.484071 14 C 1.341826 2.491092 3.778549 4.226614 4.550598 15 H 2.138004 2.778050 4.230904 4.925016 5.528307 16 H 2.135678 3.489679 4.652822 4.881591 4.740048 17 C 2.495859 1.340473 2.455743 3.654382 5.261810 18 H 2.786157 2.137246 3.465397 4.574148 5.949311 19 H 3.493997 2.135320 2.717091 4.012535 5.885027 11 12 13 14 15 11 H 0.000000 12 H 4.928347 0.000000 13 H 4.302414 2.512637 0.000000 14 C 2.666066 4.659995 5.308323 0.000000 15 H 3.745209 4.948107 5.996033 1.079446 0.000000 16 H 2.480440 5.602393 5.941249 1.079325 1.799275 17 C 4.665038 2.683924 4.520314 2.971291 2.739578 18 H 4.955588 3.762495 5.499399 2.742499 2.139401 19 H 5.608182 2.500907 4.691888 4.051434 3.767011 16 17 18 19 16 H 0.000000 17 C 4.049879 0.000000 18 H 3.766785 1.080871 0.000000 19 H 5.130298 1.080740 1.802822 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 16 0 1.405656 0.368286 -0.785690 2 8 0 0.670866 -0.824074 -1.184762 3 8 0 2.761989 0.514725 -0.371303 4 6 0 0.554872 -0.414616 1.741097 5 6 0 0.178508 0.792627 1.197473 6 6 0 -1.047625 0.909722 0.382394 7 6 0 -1.560074 -0.364337 -0.190391 8 6 0 -0.716499 -1.563986 0.051258 9 6 0 0.096148 -1.631867 1.160798 10 1 0 1.298664 -0.460818 2.539060 11 1 0 0.601982 1.724456 1.576895 12 1 0 -0.929736 -2.448140 -0.551929 13 1 0 0.505463 -2.576299 1.506499 14 6 0 -1.647878 2.095139 0.195363 15 1 0 -2.549536 2.224308 -0.383889 16 1 0 -1.284908 3.018895 0.619474 17 6 0 -2.714037 -0.467746 -0.864589 18 1 0 -3.378734 0.365637 -1.043289 19 1 0 -3.077032 -1.395430 -1.283678 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5349509 0.9379172 0.8592688 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.656305037600 0.695959774095 -1.484738946821 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 O2 Shell 2 SP 6 bf 10 - 13 1.267753417383 -1.557274228672 -2.238875734124 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 O3 Shell 3 SP 6 bf 14 - 17 5.219402922510 0.972689657922 -0.701661003793 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 C4 Shell 4 SP 6 bf 18 - 21 1.048556440204 -0.783510769584 3.290196479315 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 22 - 25 0.337331305903 1.497847798937 2.262896000051 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 26 - 29 -1.979724290647 1.719125028563 0.722619913385 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 C7 Shell 7 SP 6 bf 30 - 33 -2.948112295968 -0.688497663856 -0.359786869640 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 C8 Shell 8 SP 6 bf 34 - 37 -1.353986326956 -2.955505556137 0.096863560645 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 C9 Shell 9 SP 6 bf 38 - 41 0.181693959701 -3.083781888808 2.193590294127 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 H10 Shell 10 S 6 bf 42 - 42 2.454119629527 -0.870819743566 4.798128013490 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 43 - 43 1.137580998860 3.258749498619 2.979899668843 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 44 - 44 -1.756945676708 -4.626314519241 -1.042994676272 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 0.955187405813 -4.868499635849 2.846870507992 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 C14 Shell 14 SP 6 bf 46 - 49 -3.114038314630 3.959238388510 0.369182545025 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 H15 Shell 15 S 6 bf 50 - 50 -4.817925026693 4.203332238127 -0.725445096901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -2.428124609959 5.704884316691 1.170636184969 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 C17 Shell 17 SP 6 bf 52 - 55 -5.128786312206 -0.883912590609 -1.633836448980 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 -6.384881774772 0.690952906634 -1.971530508926 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 -5.814747259224 -2.636981363045 -2.425799884285 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 347.1747797080 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) = 0.578070587733E-02 A.U. after 20 cycles NFock= 19 Conv=0.74D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.54D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.91D-03 Max=9.56D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.99D-04 Max=4.23D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.16D-05 Max=8.24D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.58D-05 Max=4.28D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.00D-06 Max=8.75D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.95D-06 Max=1.77D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.14D-07 Max=4.76D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.11D-07 Max=1.08D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 20 RMS=2.45D-08 Max=2.72D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.56D-09 Max=4.29D-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 -- -1.17397 -1.10962 -1.07675 -1.01781 -0.99454 Alpha occ. eigenvalues -- -0.90320 -0.84799 -0.77346 -0.74625 -0.71992 Alpha occ. eigenvalues -- -0.63507 -0.61065 -0.60153 -0.58355 -0.54651 Alpha occ. eigenvalues -- -0.54319 -0.52845 -0.52323 -0.51381 -0.49332 Alpha occ. eigenvalues -- -0.47519 -0.45594 -0.44296 -0.43673 -0.42799 Alpha occ. eigenvalues -- -0.40469 -0.37735 -0.34899 -0.31600 Alpha virt. eigenvalues -- -0.03226 -0.01475 0.01529 0.02609 0.04648 Alpha virt. eigenvalues -- 0.08174 0.09962 0.13308 0.13528 0.14914 Alpha virt. eigenvalues -- 0.16338 0.17364 0.18707 0.19439 0.20363 Alpha virt. eigenvalues -- 0.20916 0.21076 0.21251 0.21681 0.22060 Alpha virt. eigenvalues -- 0.22227 0.22682 0.23401 0.27727 0.28718 Alpha virt. eigenvalues -- 0.29237 0.29839 0.32934 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17397 -1.10962 -1.07675 -1.01781 -0.99454 1 1 S 1S 0.61650 0.08262 0.08845 -0.03718 -0.01812 2 1PX 0.12667 0.28512 -0.25531 -0.00386 0.04669 3 1PY -0.16925 0.10562 -0.23269 0.01000 -0.01773 4 1PZ 0.04539 0.03952 -0.15084 0.04130 -0.02348 5 1D 0 -0.04710 -0.01089 -0.01054 0.00697 -0.00616 6 1D+1 0.04521 0.02347 -0.00052 -0.00673 0.00570 7 1D-1 0.02576 -0.00325 0.02407 -0.00604 -0.00369 8 1D+2 0.03610 0.04548 -0.05460 -0.00189 0.00644 9 1D-2 0.05679 -0.00784 0.03875 -0.00613 0.00321 10 2 O 1S 0.39818 -0.26931 0.57828 -0.05904 0.03037 11 1PX 0.12968 0.02350 0.10512 -0.01610 -0.03443 12 1PY 0.17282 -0.05429 0.16210 -0.03179 -0.02981 13 1PZ 0.08672 -0.05906 0.02807 0.02299 0.02089 14 3 O 1S 0.46003 0.42469 -0.37501 -0.02744 0.06797 15 1PX -0.24825 -0.14127 0.09850 0.00906 -0.00745 16 1PY -0.05534 -0.00820 -0.01609 0.00162 -0.00650 17 1PZ -0.07225 -0.05287 0.01669 0.01400 -0.01255 18 4 C 1S 0.11239 -0.25672 -0.19601 0.38466 -0.13758 19 1PX -0.00903 0.06365 0.04096 -0.02458 0.00217 20 1PY 0.01423 -0.00538 -0.01516 -0.03768 -0.13447 21 1PZ -0.04918 0.08087 0.04526 -0.05421 0.00363 22 5 C 1S 0.12348 -0.25937 -0.20503 0.14377 -0.35139 23 1PX 0.01363 0.05598 0.03288 0.09476 0.05044 24 1PY -0.04054 0.08283 0.04669 -0.13976 -0.03275 25 1PZ -0.03237 0.02787 0.00427 0.08300 0.01453 26 6 C 1S 0.08263 -0.30176 -0.22977 -0.29708 -0.32653 27 1PX 0.03171 -0.02322 0.00041 0.13896 -0.06205 28 1PY -0.02317 0.06332 0.02495 -0.06920 -0.17773 29 1PZ 0.00270 -0.00046 -0.01111 0.08912 -0.07198 30 7 C 1S 0.06512 -0.31455 -0.22340 -0.31710 0.29483 31 1PX 0.03219 -0.05803 -0.00490 0.13420 -0.07025 32 1PY 0.00418 -0.00431 -0.01113 -0.09536 -0.18759 33 1PZ 0.01286 -0.03317 -0.02682 0.06871 -0.07531 34 8 C 1S 0.07464 -0.29403 -0.17188 0.11153 0.37561 35 1PX 0.02445 -0.01844 0.02150 0.12481 -0.04735 36 1PY 0.03358 -0.08693 -0.03811 -0.04474 0.01347 37 1PZ 0.01492 -0.04391 -0.05025 0.11646 -0.00323 38 9 C 1S 0.08619 -0.26126 -0.17132 0.34968 0.17014 39 1PX 0.00215 0.03482 0.02507 0.02415 -0.07847 40 1PY 0.04164 -0.08970 -0.05702 0.08467 -0.04641 41 1PZ -0.01979 0.05380 0.01418 0.00762 -0.10033 42 10 H 1S 0.03325 -0.07117 -0.06203 0.14738 -0.05777 43 11 H 1S 0.04024 -0.07318 -0.07215 0.03702 -0.16368 44 12 H 1S 0.01769 -0.09176 -0.05364 0.02281 0.17270 45 13 H 1S 0.02244 -0.07270 -0.05019 0.12970 0.06786 46 14 C 1S 0.02312 -0.13142 -0.12492 -0.32044 -0.33035 47 1PX 0.01202 -0.03402 -0.02563 -0.02006 -0.08235 48 1PY -0.01598 0.07347 0.05936 0.10546 0.07189 49 1PZ 0.00250 -0.00827 -0.01010 0.00754 -0.04105 50 15 H 1S 0.00604 -0.04628 -0.04576 -0.14294 -0.10147 51 16 H 1S 0.00827 -0.04197 -0.04261 -0.10749 -0.14614 52 17 C 1S 0.01465 -0.14046 -0.12572 -0.34503 0.30700 53 1PX 0.01284 -0.07303 -0.05215 -0.08730 0.08985 54 1PY 0.00161 -0.00760 -0.00842 -0.04164 -0.04659 55 1PZ 0.00648 -0.04265 -0.03606 -0.05542 0.04214 56 18 H 1S 0.00447 -0.04831 -0.04680 -0.15096 0.09022 57 19 H 1S 0.00414 -0.04655 -0.04210 -0.11844 0.14024 6 7 8 9 10 O O O O O Eigenvalues -- -0.90320 -0.84799 -0.77346 -0.74625 -0.71992 1 1 S 1S 0.02923 -0.02701 -0.04739 0.48409 0.18284 2 1PX -0.02944 0.03445 0.00215 -0.06722 -0.00564 3 1PY 0.00454 -0.04421 0.01459 0.04732 0.00874 4 1PZ 0.02171 -0.04401 0.04060 0.00803 -0.00187 5 1D 0 0.00723 -0.00192 0.00343 0.00788 0.00273 6 1D+1 -0.00274 0.00575 -0.00257 -0.00836 0.00134 7 1D-1 0.00381 0.00398 -0.00153 0.00003 -0.00421 8 1D+2 -0.00567 -0.00845 -0.00059 -0.01064 0.00162 9 1D-2 -0.00091 0.00340 -0.00325 -0.00478 0.00092 10 2 O 1S -0.03179 0.04097 0.09551 -0.47286 -0.17269 11 1PX 0.03162 0.06775 -0.05210 0.15202 0.01132 12 1PY 0.04045 0.00382 -0.07979 0.23910 0.09152 13 1PZ -0.02761 -0.03220 0.01287 0.07236 0.03525 14 3 O 1S -0.06406 0.00163 0.03274 -0.46881 -0.18691 15 1PX -0.00378 0.01040 0.01189 -0.23430 -0.10953 16 1PY 0.00207 -0.01182 0.00841 -0.01353 -0.01334 17 1PZ 0.01125 -0.00997 0.02119 -0.06068 -0.02994 18 4 C 1S 0.28649 0.28153 -0.06586 -0.14648 0.20125 19 1PX 0.03745 0.06007 0.02487 -0.02209 0.10721 20 1PY 0.18777 -0.22189 0.22707 -0.03972 0.08779 21 1PZ 0.02673 0.06304 0.00544 -0.07666 0.08632 22 5 C 1S 0.27627 -0.23809 0.27674 0.03316 -0.13618 23 1PX 0.11158 0.08866 0.11476 -0.00016 0.18787 24 1PY -0.10216 -0.06882 0.14542 0.07754 -0.14992 25 1PZ 0.10438 0.09250 0.10310 -0.11561 0.12468 26 6 C 1S -0.13782 -0.14121 -0.22329 -0.00350 -0.20252 27 1PX 0.08234 -0.18146 0.12789 0.08435 -0.14781 28 1PY -0.14924 0.19155 0.24992 0.03717 -0.01175 29 1PZ 0.03732 -0.06805 0.12934 0.01768 -0.11306 30 7 C 1S 0.12178 -0.15569 -0.23027 -0.09395 0.18986 31 1PX -0.18379 -0.21552 -0.07331 -0.05024 0.08643 32 1PY 0.01525 0.05491 -0.27578 0.00364 -0.16536 33 1PZ -0.10405 -0.10059 -0.11446 -0.01385 -0.00381 34 8 C 1S -0.32754 -0.19212 0.26225 0.00310 0.12888 35 1PX -0.10581 0.09845 -0.01580 0.03208 -0.18670 36 1PY 0.08012 -0.08943 -0.18068 -0.07625 0.11922 37 1PZ -0.09547 0.09236 -0.09662 0.11468 -0.14277 38 9 C 1S -0.26811 0.30829 -0.10160 0.11930 -0.23352 39 1PX 0.10072 0.13988 -0.09730 -0.02958 -0.01027 40 1PY 0.11527 0.01553 -0.09930 -0.08621 0.14875 41 1PZ 0.14942 0.15900 -0.15599 -0.03994 0.01494 42 10 H 1S 0.14728 0.18154 -0.02296 -0.10865 0.17217 43 11 H 1S 0.11838 -0.10043 0.24680 0.03157 -0.06874 44 12 H 1S -0.14156 -0.08205 0.24204 -0.00654 0.06810 45 13 H 1S -0.12859 0.18962 -0.04603 0.08377 -0.18439 46 14 C 1S -0.32309 0.31897 0.18470 -0.04170 0.23945 47 1PX -0.02442 -0.07456 0.01545 0.03471 -0.13744 48 1PY 0.02484 0.05137 0.17963 0.00347 0.16809 49 1PZ -0.00884 -0.03480 0.04266 0.00794 -0.06702 50 15 H 1S -0.12763 0.20312 0.08565 -0.03482 0.20661 51 16 H 1S -0.14336 0.15073 0.18982 -0.00999 0.15962 52 17 C 1S 0.36555 0.26768 0.17327 0.10946 -0.22496 53 1PX 0.02225 -0.08290 -0.10728 -0.07752 0.19460 54 1PY -0.00035 0.04172 -0.12249 -0.00804 -0.04161 55 1PZ 0.01245 -0.03487 -0.09218 -0.04014 0.09324 56 18 H 1S 0.15400 0.18105 0.08071 0.07848 -0.19694 57 19 H 1S 0.16097 0.12677 0.18505 0.08070 -0.14932 11 12 13 14 15 O O O O O Eigenvalues -- -0.63507 -0.61065 -0.60153 -0.58355 -0.54651 1 1 S 1S -0.03940 0.01516 -0.05454 0.04482 -0.03183 2 1PX -0.04334 0.01614 -0.00897 -0.15484 -0.31336 3 1PY -0.02529 -0.00118 -0.02894 0.13577 -0.22281 4 1PZ 0.08317 0.09345 -0.04466 0.40473 0.03638 5 1D 0 -0.00117 0.00410 0.00370 0.00695 0.00127 6 1D+1 -0.00589 -0.00174 0.00062 0.00799 -0.00204 7 1D-1 -0.01157 -0.01066 0.01495 -0.03245 0.01001 8 1D+2 0.00070 -0.00151 -0.01626 0.02083 -0.06280 9 1D-2 0.00382 -0.00702 0.00294 0.00959 0.02560 10 2 O 1S -0.01900 0.01828 0.00880 0.07649 -0.28052 11 1PX -0.04307 -0.02163 0.09948 -0.35045 0.15101 12 1PY 0.00107 -0.09370 0.05141 -0.12049 0.44198 13 1PZ 0.11257 0.08146 -0.06997 0.31576 0.23879 14 3 O 1S 0.05392 -0.05701 0.06630 -0.02007 0.32773 15 1PX 0.03747 -0.06811 0.08794 -0.14456 0.46684 16 1PY -0.00879 -0.01403 0.00385 0.08890 -0.08824 17 1PZ 0.05672 0.04150 0.00890 0.28489 0.27836 18 4 C 1S -0.03638 -0.00738 -0.17439 -0.06293 -0.00578 19 1PX -0.22713 0.10857 -0.11913 0.16647 0.13046 20 1PY 0.06234 0.28212 0.06852 -0.15421 0.02355 21 1PZ -0.28945 0.01718 -0.11242 -0.10434 0.06767 22 5 C 1S -0.01827 0.03926 0.19305 -0.01116 -0.02397 23 1PX -0.04766 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0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.05359 42 10 H 1S 0.00000 0.85289 43 11 H 1S 0.00000 0.00000 0.83068 44 12 H 1S 0.00000 0.00000 0.00000 0.85353 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.83043 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 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 46 47 48 49 50 46 14 C 1S 1.12127 47 1PX 0.00000 1.11151 48 1PY 0.00000 0.00000 1.06321 49 1PZ 0.00000 0.00000 0.00000 1.10068 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83818 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 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 16 H 1S 0.83924 52 17 C 1S 0.00000 1.12360 53 1PX 0.00000 0.00000 1.03889 54 1PY 0.00000 0.00000 0.00000 1.14819 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.02237 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 0.84048 57 19 H 1S 0.00000 0.84161 Gross orbital populations: 1 1 1 S 1S 1.88138 2 1PX 0.79009 3 1PY 0.86511 4 1PZ 0.80437 5 1D 0 0.06049 6 1D+1 0.09461 7 1D-1 0.04195 8 1D+2 0.10861 9 1D-2 0.17080 10 2 O 1S 1.88600 11 1PX 1.56199 12 1PY 1.58032 13 1PZ 1.58974 14 3 O 1S 1.87475 15 1PX 1.45676 16 1PY 1.66178 17 1PZ 1.62627 18 4 C 1S 1.11125 19 1PX 0.97945 20 1PY 0.95724 21 1PZ 0.96809 22 5 C 1S 1.12018 23 1PX 1.05387 24 1PY 1.06841 25 1PZ 1.08056 26 6 C 1S 1.08624 27 1PX 0.93499 28 1PY 0.94611 29 1PZ 0.94050 30 7 C 1S 1.09849 31 1PX 0.96378 32 1PY 0.96545 33 1PZ 0.96884 34 8 C 1S 1.12536 35 1PX 0.87474 36 1PY 1.00109 37 1PZ 0.91330 38 9 C 1S 1.10445 39 1PX 1.10979 40 1PY 1.06246 41 1PZ 1.05359 42 10 H 1S 0.85289 43 11 H 1S 0.83068 44 12 H 1S 0.85353 45 13 H 1S 0.83043 46 14 C 1S 1.12127 47 1PX 1.11151 48 1PY 1.06321 49 1PZ 1.10068 50 15 H 1S 0.83818 51 16 H 1S 0.83924 52 17 C 1S 1.12360 53 1PX 1.03889 54 1PY 1.14819 55 1PZ 1.02237 56 18 H 1S 0.84048 57 19 H 1S 0.84161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.817400 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.618056 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.619552 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.016033 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323025 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.907846 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 3.996560 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.914493 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.330281 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852890 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.830681 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853530 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 H 0.830432 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.396665 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838183 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839245 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.333046 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840476 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841607 Mulliken charges: 1 1 S 1.182600 2 O -0.618056 3 O -0.619552 4 C -0.016033 5 C -0.323025 6 C 0.092154 7 C 0.003440 8 C 0.085507 9 C -0.330281 10 H 0.147110 11 H 0.169319 12 H 0.146470 13 H 0.169568 14 C -0.396665 15 H 0.161817 16 H 0.160755 17 C -0.333046 18 H 0.159524 19 H 0.158393 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.182600 2 O -0.618056 3 O -0.619552 4 C 0.131078 5 C -0.153707 6 C 0.092154 7 C 0.003440 8 C 0.231977 9 C -0.160713 14 C -0.074092 17 C -0.015130 APT charges: 1 1 S 1.182600 2 O -0.618056 3 O -0.619552 4 C -0.016033 5 C -0.323025 6 C 0.092154 7 C 0.003440 8 C 0.085507 9 C -0.330281 10 H 0.147110 11 H 0.169319 12 H 0.146470 13 H 0.169568 14 C -0.396665 15 H 0.161817 16 H 0.160755 17 C -0.333046 18 H 0.159524 19 H 0.158393 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.182600 2 O -0.618056 3 O -0.619552 4 C 0.131078 5 C -0.153707 6 C 0.092154 7 C 0.003440 8 C 0.231977 9 C -0.160713 14 C -0.074092 17 C -0.015130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2373 Y= 0.4172 Z= 0.0693 Tot= 2.2770 N-N= 3.471747797080D+02 E-N=-6.225839608680D+02 KE=-3.449670035437D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173968 -0.922698 2 O -1.109617 -1.028852 3 O -1.076745 -0.931991 4 O -1.017814 -1.023823 5 O -0.994537 -1.004617 6 O -0.903201 -0.910972 7 O -0.847990 -0.861379 8 O -0.773462 -0.775852 9 O -0.746247 -0.634565 10 O -0.719919 -0.714507 11 O -0.635073 -0.628389 12 O -0.610648 -0.580394 13 O -0.601533 -0.610413 14 O -0.583548 -0.486553 15 O -0.546506 -0.393161 16 O -0.543192 -0.457088 17 O -0.528453 -0.523025 18 O -0.523234 -0.441168 19 O -0.513814 -0.525874 20 O -0.493323 -0.480629 21 O -0.475190 -0.391889 22 O -0.455939 -0.441677 23 O -0.442963 -0.367956 24 O -0.436728 -0.387071 25 O -0.427993 -0.349408 26 O -0.404691 -0.393510 27 O -0.377352 -0.364313 28 O -0.348985 -0.271884 29 O -0.316001 -0.344692 30 V -0.032260 -0.301518 31 V -0.014754 -0.153169 32 V 0.015293 -0.147336 33 V 0.026086 -0.275012 34 V 0.046480 -0.211239 35 V 0.081743 -0.214038 36 V 0.099623 -0.065533 37 V 0.133078 -0.220624 38 V 0.135277 -0.222832 39 V 0.149145 -0.240240 40 V 0.163381 -0.187851 41 V 0.173639 -0.211326 42 V 0.187074 -0.236310 43 V 0.194394 -0.213505 44 V 0.203629 -0.188326 45 V 0.209161 -0.237032 46 V 0.210763 -0.245683 47 V 0.212506 -0.229493 48 V 0.216813 -0.233296 49 V 0.220596 -0.237546 50 V 0.222275 -0.238595 51 V 0.226823 -0.245446 52 V 0.234014 -0.247412 53 V 0.277269 -0.067799 54 V 0.287175 -0.126325 55 V 0.292374 -0.103266 56 V 0.298391 -0.108866 57 V 0.329344 -0.043703 Total kinetic energy from orbitals=-3.449670035437D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 92.458 13.798 97.420 26.020 3.545 64.047 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 16 0.001748081 -0.000593286 -0.002731560 2 8 0.005037143 0.002690910 -0.004559601 3 8 -0.000013890 0.000023519 0.000002572 4 6 -0.000020688 0.000014867 -0.000038902 5 6 -0.001678680 0.000567969 0.002778164 6 6 -0.000006033 0.000023600 -0.000001737 7 6 0.000006279 -0.000009249 -0.000008152 8 6 -0.005034499 -0.002692133 0.004544183 9 6 -0.000036420 -0.000024457 0.000015294 10 1 0.000017173 -0.000000311 -0.000005173 11 1 -0.000012024 0.000013238 -0.000002691 12 1 -0.000008759 -0.000005575 -0.000002368 13 1 0.000000552 0.000003809 0.000004840 14 6 -0.000000356 -0.000017418 0.000018913 15 1 0.000000878 -0.000000035 -0.000005706 16 1 0.000002739 -0.000000691 -0.000006189 17 6 -0.000012598 0.000002411 0.000012531 18 1 0.000005817 0.000001733 -0.000008184 19 1 0.000005285 0.000001098 -0.000006233 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037143 RMS 0.001500777 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 0.009986310 RMS 0.001703546 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03274 0.00196 0.00840 0.01067 0.01175 Eigenvalues --- 0.01708 0.01836 0.01939 0.01971 0.02076 Eigenvalues --- 0.02403 0.02879 0.03990 0.04416 0.04547 Eigenvalues --- 0.05046 0.07115 0.07862 0.08524 0.08581 Eigenvalues --- 0.08833 0.10169 0.10478 0.10678 0.10794 Eigenvalues --- 0.10933 0.13919 0.14366 0.14821 0.15738 Eigenvalues --- 0.17977 0.20049 0.25974 0.26330 0.26846 Eigenvalues --- 0.26934 0.27249 0.27923 0.27942 0.28098 Eigenvalues --- 0.29983 0.36918 0.37816 0.39057 0.45709 Eigenvalues --- 0.49795 0.56442 0.60953 0.74643 0.75723 Eigenvalues --- 0.77349 Eigenvectors required to have negative eigenvalues: R3 D5 D13 D37 D7 1 -0.77633 0.20881 -0.20410 -0.18265 0.17363 D26 D14 R1 D38 D29 1 0.17208 -0.16341 0.16016 -0.14935 0.13531 RFO step: Lambda0=2.237062152D-03 Lambda=-6.53965974D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03581465 RMS(Int)= 0.00079024 Iteration 2 RMS(Cart)= 0.00103392 RMS(Int)= 0.00033234 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00033234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75206 -0.00034 0.00000 0.03144 0.03144 2.78350 R2 2.69430 -0.00001 0.00000 0.00826 0.00826 2.70256 R3 3.77945 0.00999 0.00000 -0.14773 -0.14773 3.63173 R4 2.60111 0.00004 0.00000 0.02361 0.02368 2.62479 R5 2.69170 0.00053 0.00000 -0.02652 -0.02649 2.66521 R6 2.06327 0.00001 0.00000 0.00047 0.00047 2.06374 R7 2.79109 0.00016 0.00000 0.00154 0.00161 2.79269 R8 2.06283 0.00001 0.00000 0.00005 0.00005 2.06288 R9 2.81177 0.00050 0.00000 0.00006 0.00003 2.81180 R10 2.53568 -0.00002 0.00000 -0.00097 -0.00097 2.53472 R11 2.80875 0.00038 0.00000 0.00573 0.00564 2.81439 R12 2.53313 0.00000 0.00000 -0.00141 -0.00141 2.53171 R13 2.60212 0.00046 0.00000 0.02447 0.02443 2.62656 R14 2.06234 0.00001 0.00000 0.00028 0.00028 2.06262 R15 2.05190 0.00000 0.00000 -0.00095 -0.00095 2.05095 R16 2.03986 0.00000 0.00000 -0.00037 -0.00037 2.03949 R17 2.03963 0.00000 0.00000 -0.00013 -0.00013 2.03950 R18 2.04255 0.00000 0.00000 0.00067 0.00067 2.04322 R19 2.04230 0.00000 0.00000 0.00017 0.00017 2.04248 A1 2.27014 0.00007 0.00000 -0.02872 -0.02872 2.24142 A2 2.07550 0.00891 0.00000 0.01148 0.01148 2.08697 A3 2.09505 0.00024 0.00000 -0.00447 -0.00512 2.08992 A4 2.10834 -0.00005 0.00000 -0.00794 -0.00763 2.10072 A5 2.07256 -0.00011 0.00000 0.01123 0.01152 2.08408 A6 2.11120 -0.00042 0.00000 -0.01403 -0.01556 2.09563 A7 2.10058 0.00029 0.00000 -0.00796 -0.00872 2.09186 A8 2.03330 0.00022 0.00000 0.00033 -0.00060 2.03271 A9 2.01581 0.00019 0.00000 -0.00646 -0.00705 2.00875 A10 2.11569 -0.00009 0.00000 0.00528 0.00557 2.12126 A11 2.15164 -0.00010 0.00000 0.00123 0.00152 2.15317 A12 2.01868 0.00064 0.00000 -0.00732 -0.00805 2.01062 A13 2.16055 -0.00036 0.00000 0.00529 0.00565 2.16620 A14 2.10377 -0.00029 0.00000 0.00210 0.00246 2.10623 A15 1.56542 0.00203 0.00000 0.02603 0.02637 1.59180 A16 1.67783 0.00224 0.00000 0.03048 0.03080 1.70863 A17 1.66462 -0.00321 0.00000 0.00203 0.00189 1.66651 A18 2.10104 -0.00124 0.00000 -0.01682 -0.01821 2.08283 A19 2.04108 0.00045 0.00000 0.00581 0.00547 2.04655 A20 2.11850 0.00054 0.00000 -0.00237 -0.00269 2.11581 A21 2.06714 0.00069 0.00000 -0.00803 -0.00878 2.05835 A22 2.08540 -0.00011 0.00000 0.01342 0.01378 2.09919 A23 2.11986 -0.00046 0.00000 -0.00639 -0.00603 2.11383 A24 2.15817 0.00000 0.00000 0.00038 0.00038 2.15855 A25 2.15423 0.00000 0.00000 -0.00038 -0.00038 2.15385 A26 1.97072 0.00000 0.00000 -0.00001 -0.00001 1.97072 A27 2.15684 0.00000 0.00000 -0.00132 -0.00132 2.15552 A28 2.15364 0.00000 0.00000 0.00113 0.00113 2.15477 A29 1.97270 0.00000 0.00000 0.00019 0.00019 1.97289 D1 1.88499 -0.00001 0.00000 -0.03718 -0.03718 1.84780 D2 1.18754 -0.00021 0.00000 0.01520 0.01522 1.20275 D3 -0.91622 0.00067 0.00000 0.02724 0.02727 -0.88895 D4 -3.05288 0.00031 0.00000 0.02380 0.02375 -3.02913 D5 0.40610 -0.00068 0.00000 0.07744 0.07729 0.48339 D6 -3.03878 -0.00031 0.00000 -0.00653 -0.00626 -3.04504 D7 -2.86603 0.00002 0.00000 0.06774 0.06758 -2.79845 D8 -0.02773 0.00039 0.00000 -0.01624 -0.01597 -0.04370 D9 0.00662 0.00049 0.00000 -0.00020 -0.00020 0.00642 D10 2.99330 0.00132 0.00000 -0.00792 -0.00801 2.98529 D11 -3.00709 -0.00020 0.00000 0.01071 0.01083 -2.99626 D12 -0.02041 0.00064 0.00000 0.00299 0.00302 -0.01739 D13 -0.35299 0.00074 0.00000 -0.07296 -0.07272 -0.42571 D14 2.77859 0.00016 0.00000 -0.06761 -0.06743 2.71115 D15 3.08071 0.00036 0.00000 0.00918 0.00934 3.09006 D16 -0.07090 -0.00021 0.00000 0.01453 0.01462 -0.05627 D17 -0.07501 -0.00062 0.00000 -0.00099 -0.00092 -0.07593 D18 3.04573 -0.00124 0.00000 0.00239 0.00237 3.04810 D19 3.07683 -0.00004 0.00000 -0.00649 -0.00634 3.07049 D20 -0.08561 -0.00066 0.00000 -0.00311 -0.00305 -0.08866 D21 -3.13066 0.00030 0.00000 -0.00521 -0.00519 -3.13584 D22 -0.00246 0.00031 0.00000 -0.00541 -0.00538 -0.00784 D23 0.00012 -0.00031 0.00000 0.00052 0.00050 0.00061 D24 3.12831 -0.00030 0.00000 0.00033 0.00030 3.12862 D25 -1.21325 -0.00359 0.00000 0.02525 0.02533 -1.18792 D26 0.47853 0.00013 0.00000 0.07488 0.07462 0.55315 D27 -2.88659 -0.00104 0.00000 0.00941 0.00924 -2.87735 D28 1.94846 -0.00298 0.00000 0.02194 0.02212 1.97058 D29 -2.64294 0.00073 0.00000 0.07157 0.07140 -2.57154 D30 0.27513 -0.00044 0.00000 0.00610 0.00603 0.28115 D31 -0.01032 0.00033 0.00000 -0.00190 -0.00185 -0.01218 D32 3.13425 0.00031 0.00000 -0.00124 -0.00120 3.13306 D33 3.10945 -0.00031 0.00000 0.00154 0.00149 3.11094 D34 -0.02916 -0.00033 0.00000 0.00219 0.00215 -0.02701 D35 1.17305 0.00344 0.00000 -0.03003 -0.03017 1.14289 D36 -1.81043 0.00256 0.00000 -0.02398 -0.02412 -1.83455 D37 -0.45450 -0.00008 0.00000 -0.07614 -0.07587 -0.53037 D38 2.84521 -0.00096 0.00000 -0.07008 -0.06982 2.77538 D39 2.92067 0.00117 0.00000 -0.00867 -0.00877 2.91190 D40 -0.06281 0.00028 0.00000 -0.00261 -0.00272 -0.06553 Item Value Threshold Converged? Maximum Force 0.009986 0.000450 NO RMS Force 0.001704 0.000300 NO Maximum Displacement 0.116163 0.001800 NO RMS Displacement 0.036054 0.001200 NO Predicted change in Energy= 8.587496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.415323 0.372842 -0.755725 2 8 0 0.655551 -0.820173 -1.166932 3 8 0 2.773256 0.453254 -0.314322 4 6 0 0.549639 -0.413950 1.729478 5 6 0 0.207600 0.797801 1.143022 6 6 0 -1.043249 0.917042 0.365115 7 6 0 -1.556194 -0.358320 -0.204362 8 6 0 -0.681471 -1.544815 0.008092 9 6 0 0.095702 -1.620760 1.157914 10 1 0 1.271194 -0.446593 2.548592 11 1 0 0.630845 1.727023 1.529107 12 1 0 -0.883916 -2.430007 -0.597554 13 1 0 0.472594 -2.572621 1.518225 14 6 0 -1.657932 2.097959 0.201629 15 1 0 -2.574254 2.223721 -0.354534 16 1 0 -1.292685 3.021487 0.624102 17 6 0 -2.724201 -0.476984 -0.849765 18 1 0 -3.406581 0.347176 -1.005215 19 1 0 -3.083132 -1.407602 -1.266076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.472966 0.000000 3 O 1.430135 2.614046 0.000000 4 C 2.746759 2.926676 3.142234 0.000000 5 C 2.290071 2.855589 2.970716 1.388979 0.000000 6 C 2.756268 2.872456 3.904157 2.484013 1.477830 7 C 3.109423 2.455945 4.406232 2.859610 2.502605 8 C 2.942341 1.921826 4.003920 2.399513 2.750702 9 C 3.062330 2.521762 3.693008 1.410367 2.421194 10 H 3.407456 3.784666 3.355919 1.092087 2.157632 11 H 2.769416 3.709103 3.100103 2.151861 1.091628 12 H 3.628703 2.299068 4.665654 3.396270 3.826193 13 H 3.838664 3.211638 4.219857 2.170351 3.401579 14 C 3.652047 3.967449 4.754648 3.676599 2.461065 15 H 4.416269 4.511864 5.633119 4.589023 3.466213 16 H 4.031445 4.664952 4.899830 4.051943 2.732199 17 C 4.226902 3.411905 5.601256 4.168273 3.767191 18 H 4.828422 4.229630 6.219241 4.869244 4.228508 19 H 4.864826 3.785849 6.218191 4.812246 4.636428 6 7 8 9 10 6 C 0.000000 7 C 1.487940 0.000000 8 C 2.513780 1.489311 0.000000 9 C 2.892435 2.485621 1.389913 0.000000 10 H 3.461751 3.947236 3.387202 2.166664 0.000000 11 H 2.193978 3.483779 3.839347 3.410544 2.484754 12 H 3.486382 2.213243 1.091492 2.167072 4.298449 13 H 3.975574 3.462140 2.160730 1.085316 2.493875 14 C 1.341315 2.491684 3.776339 4.221207 4.534618 15 H 2.137588 2.779557 4.232729 4.918964 5.508737 16 H 2.134943 3.489827 4.648028 4.874734 4.722787 17 C 2.498968 1.339725 2.459456 3.645662 5.245277 18 H 2.790678 2.136123 3.468810 4.562662 5.928000 19 H 3.496552 2.135361 2.722187 4.003267 5.868166 11 12 13 14 15 11 H 0.000000 12 H 4.908980 0.000000 13 H 4.302569 2.517336 0.000000 14 C 2.671758 4.662647 5.299706 0.000000 15 H 3.750663 4.957165 5.982926 1.079250 0.000000 16 H 2.488904 5.601636 5.933777 1.079255 1.799049 17 C 4.666156 2.695284 4.496506 2.978706 2.749826 18 H 4.962617 3.773960 5.471833 2.753087 2.153502 19 H 5.606473 2.515707 4.663988 4.058856 3.778409 16 17 18 19 16 H 0.000000 17 C 4.057193 0.000000 18 H 3.778249 1.081225 0.000000 19 H 5.137636 1.080831 1.803306 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 16 0 1.396341 0.371243 -0.788488 2 8 0 0.645186 -0.840328 -1.159288 3 8 0 2.759122 0.478251 -0.368177 4 6 0 0.573991 -0.363005 1.727324 5 6 0 0.209687 0.829688 1.115745 6 6 0 -1.052977 0.915067 0.352612 7 6 0 -1.558531 -0.379948 -0.177784 8 6 0 -0.667029 -1.550639 0.051896 9 6 0 0.126597 -1.588868 1.192315 10 1 0 1.306985 -0.366861 2.536866 11 1 0 0.627146 1.773075 1.472678 12 1 0 -0.867238 -2.452972 -0.528679 13 1 0 0.519591 -2.527028 1.570894 14 6 0 -1.683746 2.084392 0.168397 15 1 0 -2.608991 2.185676 -0.377904 16 1 0 -1.323713 3.022332 0.562652 17 6 0 -2.733746 -0.528118 -0.803706 18 1 0 -3.427876 0.284010 -0.970077 19 1 0 -3.087297 -1.472918 -1.191713 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5666736 0.9440268 0.8594712 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 348.0259778191 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999912 0.011971 -0.003998 -0.004192 Ang= 1.52 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) = 0.638705606684E-02 A.U. after 16 cycles NFock= 15 Conv=0.52D-08 -V/T= 1.0002 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 16 0.000381266 0.002115067 0.001133300 2 8 -0.002165893 -0.002745029 0.000139269 3 8 0.000274875 0.000033181 0.000210944 4 6 0.000297689 -0.002830654 0.000581942 5 6 0.000565509 0.001673984 -0.001783518 6 6 -0.000445460 0.000118454 0.000035704 7 6 -0.000651693 0.000114442 -0.000093115 8 6 0.000295672 0.000940020 -0.002850651 9 6 0.001903708 0.000704163 0.002045033 10 1 -0.000155634 -0.000010204 0.000107741 11 1 -0.000086572 0.000141054 0.000256623 12 1 -0.000175748 -0.000200852 0.000026344 13 1 -0.000143728 -0.000020761 0.000171899 14 6 0.000027142 -0.000096054 -0.000006150 15 1 0.000008100 0.000003510 -0.000031069 16 1 0.000003111 0.000003308 0.000006848 17 6 0.000055099 0.000051631 0.000063115 18 1 0.000014203 0.000003698 -0.000026871 19 1 -0.000001648 0.000001042 0.000012611 ------------------------------------------------------------------- Cartesian Forces: Max 0.002850651 RMS 0.000949110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002657171 RMS 0.000620166 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.05018 0.00203 0.00870 0.01082 0.01239 Eigenvalues --- 0.01712 0.01835 0.01939 0.01973 0.02073 Eigenvalues --- 0.02400 0.02878 0.04108 0.04417 0.04566 Eigenvalues --- 0.05047 0.07129 0.07844 0.08524 0.08581 Eigenvalues --- 0.08843 0.10157 0.10466 0.10678 0.10793 Eigenvalues --- 0.10918 0.13905 0.14361 0.14820 0.15732 Eigenvalues --- 0.17974 0.20041 0.25974 0.26327 0.26846 Eigenvalues --- 0.26934 0.27246 0.27914 0.27942 0.28098 Eigenvalues --- 0.29757 0.36903 0.37800 0.39055 0.45705 Eigenvalues --- 0.49795 0.56417 0.60902 0.74635 0.75723 Eigenvalues --- 0.77347 Eigenvectors required to have negative eigenvalues: R3 D5 D13 R1 D7 1 0.77189 -0.20287 0.19605 -0.18458 -0.17216 D37 D26 D14 D38 R5 1 0.16937 -0.16082 0.15612 0.14497 0.14123 RFO step: Lambda0=2.254884163D-04 Lambda=-9.43623241D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00955492 RMS(Int)= 0.00004981 Iteration 2 RMS(Cart)= 0.00006937 RMS(Int)= 0.00001890 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001890 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78350 0.00245 0.00000 -0.00375 -0.00375 2.77975 R2 2.70256 0.00033 0.00000 -0.00113 -0.00113 2.70143 R3 3.63173 -0.00218 0.00000 0.04885 0.04885 3.68058 R4 2.62479 0.00220 0.00000 -0.00258 -0.00257 2.62222 R5 2.66521 -0.00120 0.00000 0.00400 0.00401 2.66921 R6 2.06374 -0.00002 0.00000 -0.00026 -0.00026 2.06348 R7 2.79269 0.00054 0.00000 -0.00003 -0.00003 2.79266 R8 2.06288 0.00018 0.00000 0.00015 0.00015 2.06302 R9 2.81180 0.00009 0.00000 0.00008 0.00008 2.81188 R10 2.53472 -0.00009 0.00000 0.00018 0.00018 2.53490 R11 2.81439 0.00035 0.00000 -0.00161 -0.00162 2.81277 R12 2.53171 -0.00009 0.00000 0.00029 0.00029 2.53200 R13 2.62656 0.00222 0.00000 -0.00330 -0.00330 2.62325 R14 2.06262 0.00018 0.00000 0.00013 0.00013 2.06275 R15 2.05095 0.00003 0.00000 0.00026 0.00026 2.05121 R16 2.03949 0.00001 0.00000 0.00011 0.00011 2.03960 R17 2.03950 0.00001 0.00000 0.00007 0.00007 2.03956 R18 2.04322 0.00000 0.00000 -0.00012 -0.00012 2.04310 R19 2.04248 -0.00001 0.00000 0.00000 0.00000 2.04247 A1 2.24142 0.00008 0.00000 0.00427 0.00427 2.24569 A2 2.08697 -0.00266 0.00000 -0.00737 -0.00737 2.07961 A3 2.08992 -0.00014 0.00000 0.00142 0.00137 2.09129 A4 2.10072 0.00008 0.00000 0.00083 0.00085 2.10156 A5 2.08408 0.00006 0.00000 -0.00161 -0.00159 2.08249 A6 2.09563 -0.00002 0.00000 0.00326 0.00319 2.09882 A7 2.09186 -0.00006 0.00000 0.00114 0.00112 2.09299 A8 2.03271 -0.00003 0.00000 0.00045 0.00043 2.03314 A9 2.00875 0.00017 0.00000 0.00240 0.00235 2.01111 A10 2.12126 -0.00005 0.00000 -0.00161 -0.00159 2.11967 A11 2.15317 -0.00012 0.00000 -0.00079 -0.00077 2.15240 A12 2.01062 -0.00024 0.00000 0.00204 0.00199 2.01261 A13 2.16620 0.00007 0.00000 -0.00153 -0.00150 2.16470 A14 2.10623 0.00018 0.00000 -0.00053 -0.00051 2.10572 A15 1.59180 -0.00037 0.00000 -0.00506 -0.00503 1.58676 A16 1.70863 -0.00051 0.00000 -0.00964 -0.00962 1.69901 A17 1.66651 0.00078 0.00000 0.00060 0.00059 1.66711 A18 2.08283 0.00029 0.00000 0.00537 0.00528 2.08811 A19 2.04655 -0.00006 0.00000 -0.00102 -0.00103 2.04552 A20 2.11581 -0.00020 0.00000 -0.00017 -0.00019 2.11561 A21 2.05835 -0.00015 0.00000 0.00262 0.00256 2.06091 A22 2.09919 -0.00002 0.00000 -0.00238 -0.00236 2.09682 A23 2.11383 0.00017 0.00000 0.00085 0.00087 2.11470 A24 2.15855 0.00000 0.00000 -0.00002 -0.00002 2.15852 A25 2.15385 0.00000 0.00000 0.00006 0.00006 2.15392 A26 1.97072 0.00000 0.00000 -0.00004 -0.00004 1.97068 A27 2.15552 0.00000 0.00000 0.00031 0.00031 2.15583 A28 2.15477 0.00000 0.00000 -0.00028 -0.00028 2.15448 A29 1.97289 0.00000 0.00000 -0.00002 -0.00002 1.97287 D1 1.84780 -0.00024 0.00000 0.00923 0.00923 1.85703 D2 1.20275 -0.00016 0.00000 -0.00813 -0.00813 1.19462 D3 -0.88895 -0.00034 0.00000 -0.01171 -0.01171 -0.90066 D4 -3.02913 -0.00021 0.00000 -0.00972 -0.00972 -3.03885 D5 0.48339 0.00022 0.00000 -0.01686 -0.01687 0.46652 D6 -3.04504 -0.00008 0.00000 -0.00251 -0.00251 -3.04755 D7 -2.79845 0.00017 0.00000 -0.01169 -0.01170 -2.81015 D8 -0.04370 -0.00014 0.00000 0.00266 0.00267 -0.04103 D9 0.00642 -0.00019 0.00000 -0.00257 -0.00257 0.00386 D10 2.98529 -0.00021 0.00000 0.00496 0.00495 2.99024 D11 -2.99626 -0.00014 0.00000 -0.00789 -0.00788 -3.00414 D12 -0.01739 -0.00016 0.00000 -0.00036 -0.00036 -0.01775 D13 -0.42571 -0.00026 0.00000 0.01612 0.01613 -0.40958 D14 2.71115 -0.00012 0.00000 0.01557 0.01558 2.72673 D15 3.09006 0.00005 0.00000 0.00211 0.00212 3.09217 D16 -0.05627 0.00018 0.00000 0.00156 0.00157 -0.05471 D17 -0.07593 0.00014 0.00000 0.00190 0.00190 -0.07403 D18 3.04810 0.00028 0.00000 0.00097 0.00097 3.04907 D19 3.07049 0.00000 0.00000 0.00246 0.00247 3.07296 D20 -0.08866 0.00014 0.00000 0.00153 0.00153 -0.08713 D21 -3.13584 -0.00010 0.00000 0.00032 0.00033 -3.13552 D22 -0.00784 -0.00008 0.00000 0.00070 0.00070 -0.00715 D23 0.00061 0.00005 0.00000 -0.00026 -0.00026 0.00035 D24 3.12862 0.00007 0.00000 0.00011 0.00011 3.12872 D25 -1.18792 0.00080 0.00000 -0.00688 -0.00687 -1.19479 D26 0.55315 0.00004 0.00000 -0.02026 -0.02028 0.53287 D27 -2.87735 0.00012 0.00000 -0.00483 -0.00484 -2.88219 D28 1.97058 0.00067 0.00000 -0.00597 -0.00596 1.96462 D29 -2.57154 -0.00009 0.00000 -0.01935 -0.01937 -2.59091 D30 0.28115 -0.00001 0.00000 -0.00393 -0.00393 0.27722 D31 -0.01218 -0.00004 0.00000 0.00107 0.00107 -0.01111 D32 3.13306 -0.00006 0.00000 0.00049 0.00049 3.13354 D33 3.11094 0.00010 0.00000 0.00011 0.00011 3.11105 D34 -0.02701 0.00008 0.00000 -0.00047 -0.00047 -0.02748 D35 1.14289 -0.00070 0.00000 0.01049 0.01048 1.15337 D36 -1.83455 -0.00065 0.00000 0.00321 0.00320 -1.83135 D37 -0.53037 -0.00003 0.00000 0.02091 0.02093 -0.50944 D38 2.77538 0.00001 0.00000 0.01363 0.01364 2.78903 D39 2.91190 -0.00015 0.00000 0.00495 0.00495 2.91685 D40 -0.06553 -0.00010 0.00000 -0.00234 -0.00234 -0.06787 Item Value Threshold Converged? Maximum Force 0.002657 0.000450 NO RMS Force 0.000620 0.000300 NO Maximum Displacement 0.034529 0.001800 NO RMS Displacement 0.009563 0.001200 NO Predicted change in Energy= 6.600343D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.413533 0.374294 -0.765264 2 8 0 0.664113 -0.822985 -1.175973 3 8 0 2.770119 0.471526 -0.325047 4 6 0 0.552524 -0.415433 1.731549 5 6 0 0.202076 0.796849 1.154448 6 6 0 -1.044136 0.914937 0.368989 7 6 0 -1.557739 -0.359965 -0.201037 8 6 0 -0.691318 -1.550120 0.018822 9 6 0 0.097758 -1.623722 1.158535 10 1 0 1.277316 -0.450151 2.547528 11 1 0 0.623263 1.726434 1.542124 12 1 0 -0.898305 -2.436183 -0.584132 13 1 0 0.479542 -2.574503 1.516954 14 6 0 -1.655589 2.096877 0.200077 15 1 0 -2.568761 2.223445 -0.361175 16 1 0 -1.290553 3.020562 0.622478 17 6 0 -2.722566 -0.474202 -0.853267 18 1 0 -3.399948 0.352808 -1.014888 19 1 0 -3.083241 -1.403986 -1.269929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.470982 0.000000 3 O 1.429535 2.614402 0.000000 4 C 2.756643 2.938066 3.151826 0.000000 5 C 2.308998 2.875448 2.981540 1.387618 0.000000 6 C 2.760247 2.885376 3.902158 2.485110 1.477814 7 C 3.112225 2.470124 4.408754 2.862023 2.504498 8 C 2.957796 1.947678 4.023287 2.401685 2.756095 9 C 3.069907 2.532166 3.705751 1.412486 2.422821 10 H 3.416556 3.792029 3.365952 1.091949 2.156808 11 H 2.788700 3.726829 3.109679 2.151390 1.091705 12 H 3.643650 2.322463 4.688201 3.398634 3.832231 13 H 3.843990 3.217722 4.232966 2.170935 3.402118 14 C 3.649477 3.974937 4.743881 3.678704 2.460044 15 H 4.409230 4.516205 5.619088 4.591904 3.465520 16 H 4.029969 4.672045 4.887171 4.053768 2.730538 17 C 4.223151 3.419851 5.598482 4.172642 3.768292 18 H 4.819997 4.233796 6.209645 4.873924 4.228211 19 H 4.861887 3.793291 6.218695 4.817146 4.638382 6 7 8 9 10 6 C 0.000000 7 C 1.487983 0.000000 8 C 2.514678 1.488453 0.000000 9 C 2.893457 2.487205 1.388166 0.000000 10 H 3.463905 3.949720 3.388186 2.167470 0.000000 11 H 2.194309 3.485462 3.845046 3.412746 2.485185 12 H 3.487078 2.211854 1.091561 2.165439 4.299412 13 H 3.976884 3.464995 2.159786 1.085453 2.492267 14 C 1.341413 2.491293 3.776673 4.223236 4.538701 15 H 2.137712 2.778815 4.231900 4.921436 5.513708 16 H 2.135096 3.489632 4.649152 4.876899 4.727116 17 C 2.498148 1.339879 2.458477 3.650065 5.250243 18 H 2.789436 2.136383 3.467905 4.567755 5.934000 19 H 3.495913 2.135338 2.720943 4.008052 5.873436 11 12 13 14 15 11 H 0.000000 12 H 4.915640 0.000000 13 H 4.303411 2.516378 0.000000 14 C 2.670484 4.662306 5.302333 0.000000 15 H 3.749478 4.955024 5.986637 1.079308 0.000000 16 H 2.486607 5.602306 5.936167 1.079290 1.799106 17 C 4.666398 2.692533 4.503633 2.976310 2.746472 18 H 4.960986 3.771238 5.479947 2.749673 2.148835 19 H 5.607615 2.511911 4.672286 4.056495 3.774755 16 17 18 19 16 H 0.000000 17 C 4.054856 0.000000 18 H 3.774576 1.081162 0.000000 19 H 5.135325 1.080830 1.803240 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 16 0 1.398858 0.371949 -0.789128 2 8 0 0.654952 -0.838519 -1.170127 3 8 0 2.759087 0.487927 -0.364987 4 6 0 0.570108 -0.378824 1.730514 5 6 0 0.203916 0.819906 1.135170 6 6 0 -1.051259 0.913772 0.360792 7 6 0 -1.560386 -0.375349 -0.180549 8 6 0 -0.682133 -1.554403 0.051824 9 6 0 0.119244 -1.600935 1.184359 10 1 0 1.303549 -0.392902 2.539351 11 1 0 0.621546 1.759718 1.501447 12 1 0 -0.888158 -2.452940 -0.532718 13 1 0 0.512395 -2.541963 1.555986 14 6 0 -1.673972 2.087559 0.176833 15 1 0 -2.593888 2.196631 -0.377031 16 1 0 -1.312083 3.021662 0.578522 17 6 0 -2.730925 -0.510685 -0.818356 18 1 0 -3.416613 0.307854 -0.987881 19 1 0 -3.088346 -1.450747 -1.214243 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5572243 0.9418380 0.8588308 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 347.7076233888 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003375 0.000970 0.001231 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643858231109E-02 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0002 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 16 -0.000024784 -0.000317800 -0.000104326 2 8 0.000320090 0.000442533 -0.000081299 3 8 -0.000010855 0.000004334 -0.000059638 4 6 0.000001202 0.000412007 -0.000055148 5 6 -0.000188254 -0.000195652 0.000275641 6 6 0.000070073 -0.000018308 -0.000021713 7 6 0.000183022 -0.000016172 -0.000014682 8 6 -0.000219232 -0.000204532 0.000571934 9 6 -0.000284102 -0.000139315 -0.000344617 10 1 0.000037420 -0.000006668 -0.000022668 11 1 0.000032615 -0.000019473 -0.000057532 12 1 0.000057670 0.000053913 -0.000022732 13 1 0.000040042 0.000001635 -0.000038951 14 6 -0.000005630 0.000016396 -0.000006180 15 1 0.000000144 0.000000640 0.000004579 16 1 -0.000000303 -0.000000764 -0.000002028 17 6 -0.000004808 -0.000012433 -0.000022601 18 1 -0.000004211 0.000000724 0.000006626 19 1 -0.000000101 -0.000001064 -0.000004664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571934 RMS 0.000158772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451365 RMS 0.000098726 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06100 0.00207 0.00894 0.01084 0.01283 Eigenvalues --- 0.01711 0.01839 0.01940 0.01974 0.02092 Eigenvalues --- 0.02434 0.02880 0.04130 0.04417 0.04573 Eigenvalues --- 0.05053 0.07128 0.07867 0.08524 0.08582 Eigenvalues --- 0.08856 0.10164 0.10471 0.10678 0.10794 Eigenvalues --- 0.10922 0.13911 0.14364 0.14821 0.15735 Eigenvalues --- 0.17976 0.20045 0.25974 0.26331 0.26846 Eigenvalues --- 0.26934 0.27249 0.27921 0.27942 0.28098 Eigenvalues --- 0.29925 0.36909 0.37805 0.39056 0.45706 Eigenvalues --- 0.49796 0.56428 0.60898 0.74635 0.75722 Eigenvalues --- 0.77347 Eigenvectors required to have negative eigenvalues: R3 D5 R1 D13 D37 1 0.76953 -0.19940 -0.19250 0.19172 0.16991 D7 D26 D14 R5 D38 1 -0.16952 -0.16206 0.15462 0.14731 0.14511 RFO step: Lambda0=6.096206644D-06 Lambda=-2.16888185D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00168256 RMS(Int)= 0.00000171 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77975 -0.00032 0.00000 0.00093 0.00093 2.78068 R2 2.70143 -0.00003 0.00000 0.00027 0.00027 2.70170 R3 3.68058 0.00040 0.00000 -0.00743 -0.00743 3.67315 R4 2.62222 -0.00025 0.00000 0.00074 0.00074 2.62296 R5 2.66921 0.00023 0.00000 -0.00076 -0.00076 2.66845 R6 2.06348 0.00001 0.00000 0.00003 0.00003 2.06352 R7 2.79266 -0.00010 0.00000 0.00003 0.00003 2.79269 R8 2.06302 -0.00002 0.00000 0.00001 0.00001 2.06303 R9 2.81188 -0.00004 0.00000 -0.00003 -0.00003 2.81185 R10 2.53490 0.00002 0.00000 -0.00003 -0.00003 2.53487 R11 2.81277 -0.00008 0.00000 0.00015 0.00015 2.81292 R12 2.53200 0.00002 0.00000 -0.00002 -0.00002 2.53198 R13 2.62325 -0.00035 0.00000 0.00066 0.00066 2.62392 R14 2.06275 -0.00004 0.00000 -0.00003 -0.00003 2.06272 R15 2.05121 0.00000 0.00000 -0.00003 -0.00003 2.05118 R16 2.03960 0.00000 0.00000 -0.00001 -0.00001 2.03958 R17 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R18 2.04310 0.00000 0.00000 0.00002 0.00002 2.04312 R19 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.24569 0.00000 0.00000 -0.00079 -0.00079 2.24489 A2 2.07961 0.00045 0.00000 0.00117 0.00117 2.08078 A3 2.09129 0.00001 0.00000 -0.00028 -0.00028 2.09101 A4 2.10156 0.00000 0.00000 -0.00014 -0.00014 2.10143 A5 2.08249 -0.00001 0.00000 0.00031 0.00031 2.08280 A6 2.09882 0.00003 0.00000 -0.00044 -0.00044 2.09838 A7 2.09299 0.00000 0.00000 -0.00029 -0.00029 2.09270 A8 2.03314 0.00000 0.00000 -0.00004 -0.00004 2.03309 A9 2.01111 -0.00005 0.00000 -0.00037 -0.00037 2.01073 A10 2.11967 0.00002 0.00000 0.00023 0.00024 2.11990 A11 2.15240 0.00003 0.00000 0.00014 0.00014 2.15254 A12 2.01261 0.00007 0.00000 -0.00026 -0.00026 2.01235 A13 2.16470 -0.00002 0.00000 0.00022 0.00022 2.16492 A14 2.10572 -0.00005 0.00000 0.00006 0.00006 2.10578 A15 1.58676 0.00003 0.00000 -0.00010 -0.00010 1.58666 A16 1.69901 0.00005 0.00000 0.00129 0.00129 1.70030 A17 1.66711 -0.00012 0.00000 -0.00016 -0.00016 1.66695 A18 2.08811 0.00000 0.00000 -0.00042 -0.00042 2.08770 A19 2.04552 -0.00002 0.00000 0.00018 0.00018 2.04569 A20 2.11561 0.00004 0.00000 -0.00006 -0.00006 2.11556 A21 2.06091 -0.00001 0.00000 -0.00039 -0.00039 2.06052 A22 2.09682 0.00002 0.00000 0.00043 0.00043 2.09725 A23 2.11470 -0.00001 0.00000 -0.00020 -0.00020 2.11450 A24 2.15852 0.00000 0.00000 0.00001 0.00001 2.15853 A25 2.15392 0.00000 0.00000 0.00000 0.00000 2.15391 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15583 0.00000 0.00000 -0.00005 -0.00005 2.15578 A28 2.15448 0.00000 0.00000 0.00005 0.00005 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 1.85703 0.00011 0.00000 -0.00130 -0.00130 1.85574 D2 1.19462 0.00009 0.00000 0.00265 0.00265 1.19727 D3 -0.90066 0.00009 0.00000 0.00297 0.00297 -0.89769 D4 -3.03885 0.00007 0.00000 0.00281 0.00281 -3.03605 D5 0.46652 -0.00006 0.00000 0.00271 0.00271 0.46923 D6 -3.04755 0.00002 0.00000 0.00034 0.00034 -3.04721 D7 -2.81015 -0.00006 0.00000 0.00178 0.00178 -2.80837 D8 -0.04103 0.00003 0.00000 -0.00059 -0.00059 -0.04162 D9 0.00386 0.00003 0.00000 0.00019 0.00019 0.00404 D10 2.99024 0.00003 0.00000 -0.00100 -0.00100 2.98925 D11 -3.00414 0.00002 0.00000 0.00114 0.00114 -3.00299 D12 -0.01775 0.00002 0.00000 -0.00004 -0.00004 -0.01779 D13 -0.40958 0.00006 0.00000 -0.00310 -0.00310 -0.41268 D14 2.72673 0.00005 0.00000 -0.00280 -0.00280 2.72393 D15 3.09217 -0.00003 0.00000 -0.00076 -0.00076 3.09141 D16 -0.05471 -0.00004 0.00000 -0.00046 -0.00046 -0.05517 D17 -0.07403 0.00000 0.00000 0.00083 0.00083 -0.07320 D18 3.04907 -0.00002 0.00000 0.00134 0.00134 3.05041 D19 3.07296 0.00001 0.00000 0.00052 0.00052 3.07348 D20 -0.08713 -0.00001 0.00000 0.00103 0.00103 -0.08610 D21 -3.13552 0.00001 0.00000 -0.00018 -0.00018 -3.13570 D22 -0.00715 0.00001 0.00000 -0.00024 -0.00024 -0.00739 D23 0.00035 0.00000 0.00000 0.00015 0.00015 0.00050 D24 3.12872 0.00000 0.00000 0.00008 0.00008 3.12881 D25 -1.19479 -0.00011 0.00000 0.00054 0.00054 -1.19425 D26 0.53287 -0.00003 0.00000 0.00192 0.00192 0.53479 D27 -2.88219 0.00001 0.00000 0.00075 0.00075 -2.88143 D28 1.96462 -0.00009 0.00000 0.00005 0.00005 1.96467 D29 -2.59091 -0.00002 0.00000 0.00143 0.00143 -2.58948 D30 0.27722 0.00003 0.00000 0.00026 0.00026 0.27749 D31 -0.01111 0.00000 0.00000 -0.00026 -0.00026 -0.01136 D32 3.13354 0.00001 0.00000 -0.00021 -0.00021 3.13334 D33 3.11105 -0.00002 0.00000 0.00028 0.00028 3.11133 D34 -0.02748 -0.00001 0.00000 0.00033 0.00033 -0.02716 D35 1.15337 0.00011 0.00000 -0.00194 -0.00194 1.15143 D36 -1.83135 0.00011 0.00000 -0.00080 -0.00080 -1.83216 D37 -0.50944 0.00004 0.00000 -0.00249 -0.00249 -0.51193 D38 2.78903 0.00004 0.00000 -0.00136 -0.00136 2.78767 D39 2.91685 0.00001 0.00000 -0.00131 -0.00131 2.91554 D40 -0.06787 0.00001 0.00000 -0.00017 -0.00017 -0.06804 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.007777 0.001800 NO RMS Displacement 0.001682 0.001200 NO Predicted change in Energy= 1.963971D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.413662 0.373951 -0.763033 2 8 0 0.661664 -0.822114 -1.174324 3 8 0 2.770988 0.467411 -0.323820 4 6 0 0.552517 -0.415086 1.731128 5 6 0 0.203053 0.797120 1.152336 6 6 0 -1.044260 0.915244 0.368603 7 6 0 -1.557647 -0.359727 -0.201428 8 6 0 -0.690308 -1.549414 0.017885 9 6 0 0.097654 -1.623187 1.158785 10 1 0 1.277230 -0.449262 2.547224 11 1 0 0.624727 1.726714 1.539479 12 1 0 -0.896420 -2.435384 -0.585473 13 1 0 0.478935 -2.574101 1.517341 14 6 0 -1.656465 2.096945 0.200889 15 1 0 -2.570335 2.223315 -0.359255 16 1 0 -1.291416 3.020613 0.623300 17 6 0 -2.722466 -0.474464 -0.853563 18 1 0 -3.400271 0.352260 -1.014948 19 1 0 -3.082753 -1.404352 -1.270334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471473 0.000000 3 O 1.429677 2.614475 0.000000 4 C 2.754086 2.935853 3.150115 0.000000 5 C 2.305056 2.871514 2.980274 1.388009 0.000000 6 C 2.759525 2.882571 3.903348 2.485145 1.477830 7 C 3.111650 2.466916 4.408653 2.861927 2.504204 8 C 2.955648 1.943748 4.020561 2.401357 2.755231 9 C 3.068195 2.530459 3.703435 1.412085 2.422609 10 H 3.413809 3.790496 3.363703 1.091966 2.157089 11 H 2.784591 3.723253 3.108724 2.151569 1.091711 12 H 3.641479 2.318838 4.684502 3.398185 3.831175 13 H 3.842503 3.216816 4.230150 2.170821 3.402127 14 C 3.650141 3.973139 4.746898 3.678523 2.460204 15 H 4.410830 4.514953 5.622650 4.591630 3.465635 16 H 4.030408 4.670389 4.890706 4.053566 2.730795 17 C 4.223217 3.417029 5.598731 4.172489 3.768185 18 H 4.820569 4.231297 6.210906 4.873837 4.228353 19 H 4.861838 3.790631 6.218173 4.816909 4.638139 6 7 8 9 10 6 C 0.000000 7 C 1.487969 0.000000 8 C 2.514523 1.488533 0.000000 9 C 2.893438 2.487274 1.388516 0.000000 10 H 3.463752 3.949636 3.388081 2.167316 0.000000 11 H 2.194299 3.485218 3.844161 3.412414 2.485192 12 H 3.486951 2.212027 1.091543 2.165706 4.299211 13 H 3.976839 3.464864 2.159972 1.085438 2.492563 14 C 1.341395 2.491357 3.776623 4.223017 4.538174 15 H 2.137694 2.778948 4.232047 4.921198 5.513079 16 H 2.135073 3.489664 4.648979 4.876591 4.726464 17 C 2.498270 1.339868 2.458578 3.649956 5.250100 18 H 2.789615 2.136353 3.467998 4.567601 5.933845 19 H 3.496011 2.135357 2.721093 4.007930 5.873278 11 12 13 14 15 11 H 0.000000 12 H 4.914506 0.000000 13 H 4.303342 2.516479 0.000000 14 C 2.670717 4.662407 5.302041 0.000000 15 H 3.749697 4.955466 5.986222 1.079301 0.000000 16 H 2.486999 5.602237 5.935847 1.079285 1.799093 17 C 4.666426 2.692865 4.503179 2.976637 2.746906 18 H 4.961333 3.771562 5.479444 2.750099 2.149319 19 H 5.607498 2.512393 4.671731 4.056830 3.775262 16 17 18 19 16 H 0.000000 17 C 4.055193 0.000000 18 H 3.775081 1.081174 0.000000 19 H 5.135665 1.080831 1.803254 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 16 0 1.398133 0.372078 -0.788819 2 8 0 0.652387 -0.838313 -1.168359 3 8 0 2.759345 0.485959 -0.366790 4 6 0 0.571767 -0.375706 1.729697 5 6 0 0.205056 0.821883 1.131474 6 6 0 -1.051867 0.913786 0.359672 7 6 0 -1.560076 -0.376497 -0.179721 8 6 0 -0.679724 -1.554046 0.052854 9 6 0 0.121451 -1.598668 1.186038 10 1 0 1.305747 -0.387625 2.538102 11 1 0 0.622634 1.762501 1.495753 12 1 0 -0.884547 -2.453377 -0.530855 13 1 0 0.515193 -2.539039 1.558656 14 6 0 -1.676468 2.086589 0.175969 15 1 0 -2.597580 2.194014 -0.376210 16 1 0 -1.315065 3.021476 0.576259 17 6 0 -2.730967 -0.514115 -0.816370 18 1 0 -3.417906 0.303342 -0.986125 19 1 0 -3.087490 -1.455067 -1.210955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589529 0.9421779 0.8589606 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 347.7624709457 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000616 -0.000272 -0.000296 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062389892E-02 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0002 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 16 -0.000002339 0.000011224 -0.000018170 2 8 0.000004581 -0.000011853 0.000001460 3 8 -0.000002829 0.000000491 0.000007642 4 6 0.000001528 -0.000017062 0.000009064 5 6 0.000005402 0.000012341 0.000000725 6 6 -0.000003653 -0.000000051 -0.000006014 7 6 0.000007018 -0.000001330 0.000007449 8 6 -0.000013137 -0.000002830 0.000000097 9 6 -0.000000957 0.000003796 0.000000583 10 1 0.000001022 -0.000000842 -0.000000233 11 1 -0.000001418 0.000002292 0.000002584 12 1 0.000001153 0.000003538 -0.000000629 13 1 0.000002573 -0.000000274 -0.000001462 14 6 0.000000626 -0.000000280 -0.000000366 15 1 -0.000000164 0.000000073 -0.000000083 16 1 0.000000092 0.000000187 -0.000000054 17 6 0.000000554 0.000000615 -0.000002328 18 1 -0.000000010 -0.000000030 -0.000000234 19 1 -0.000000043 -0.000000005 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018170 RMS 0.000005376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017456 RMS 0.000004746 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06040 0.00207 0.00924 0.01084 0.01294 Eigenvalues --- 0.01706 0.01841 0.01939 0.01971 0.02101 Eigenvalues --- 0.02451 0.02879 0.04114 0.04417 0.04570 Eigenvalues --- 0.05109 0.07133 0.07891 0.08524 0.08583 Eigenvalues --- 0.08859 0.10168 0.10471 0.10678 0.10794 Eigenvalues --- 0.10922 0.13913 0.14364 0.14821 0.15741 Eigenvalues --- 0.17980 0.20049 0.25974 0.26336 0.26846 Eigenvalues --- 0.26934 0.27251 0.27927 0.27942 0.28099 Eigenvalues --- 0.30207 0.36907 0.37809 0.39055 0.45706 Eigenvalues --- 0.49795 0.56427 0.60922 0.74626 0.75721 Eigenvalues --- 0.77345 Eigenvectors required to have negative eigenvalues: R3 D5 R1 D13 D37 1 0.77389 -0.19737 -0.19106 0.18956 0.17156 D7 D26 D14 R5 D38 1 -0.16507 -0.16390 0.15344 0.14625 0.14185 RFO step: Lambda0=3.115973590D-10 Lambda=-2.16815350D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016386 RMS(Int)= 0.00000003 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 2.78068 0.00000 0.00000 0.00003 0.00003 2.78071 R2 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R3 3.67315 0.00001 0.00000 -0.00011 -0.00011 3.67304 R4 2.62296 0.00001 0.00000 0.00003 0.00003 2.62298 R5 2.66845 0.00000 0.00000 -0.00001 -0.00001 2.66844 R6 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R7 2.79269 0.00001 0.00000 0.00000 0.00000 2.79270 R8 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R12 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.62392 0.00000 0.00000 0.00001 0.00001 2.62392 R14 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R15 2.05118 0.00000 0.00000 0.00000 0.00000 2.05118 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.24489 0.00000 0.00000 -0.00002 -0.00002 2.24488 A2 2.08078 0.00000 0.00000 0.00001 0.00001 2.08079 A3 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A4 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A5 2.08280 0.00000 0.00000 0.00000 0.00000 2.08280 A6 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09837 A7 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A8 2.03309 0.00000 0.00000 0.00000 0.00000 2.03310 A9 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A10 2.11990 0.00000 0.00000 0.00001 0.00001 2.11991 A11 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A12 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A13 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A14 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A15 1.58666 -0.00001 0.00000 0.00010 0.00010 1.58675 A16 1.70030 0.00001 0.00000 -0.00003 -0.00003 1.70027 A17 1.66695 0.00000 0.00000 -0.00009 -0.00009 1.66686 A18 2.08770 0.00000 0.00000 -0.00002 -0.00002 2.08768 A19 2.04569 0.00001 0.00000 0.00001 0.00001 2.04570 A20 2.11556 0.00000 0.00000 0.00002 0.00002 2.11558 A21 2.06052 0.00001 0.00000 0.00000 0.00000 2.06052 A22 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A23 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A24 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 1.85574 -0.00002 0.00000 0.00009 0.00009 1.85583 D2 1.19727 -0.00002 0.00000 -0.00051 -0.00051 1.19676 D3 -0.89769 -0.00001 0.00000 -0.00051 -0.00051 -0.89820 D4 -3.03605 -0.00001 0.00000 -0.00050 -0.00050 -3.03655 D5 0.46923 0.00000 0.00000 0.00001 0.00001 0.46924 D6 -3.04721 0.00000 0.00000 -0.00003 -0.00003 -3.04723 D7 -2.80837 0.00000 0.00000 -0.00003 -0.00003 -2.80840 D8 -0.04162 0.00000 0.00000 -0.00006 -0.00006 -0.04169 D9 0.00404 0.00000 0.00000 0.00003 0.00003 0.00407 D10 2.98925 0.00000 0.00000 -0.00006 -0.00006 2.98919 D11 -3.00299 0.00000 0.00000 0.00007 0.00007 -3.00293 D12 -0.01779 0.00000 0.00000 -0.00002 -0.00002 -0.01781 D13 -0.41268 0.00000 0.00000 -0.00004 -0.00004 -0.41272 D14 2.72393 0.00000 0.00000 -0.00004 -0.00004 2.72388 D15 3.09141 0.00000 0.00000 -0.00001 -0.00001 3.09140 D16 -0.05517 0.00000 0.00000 -0.00001 -0.00001 -0.05518 D17 -0.07320 0.00000 0.00000 0.00005 0.00005 -0.07315 D18 3.05041 0.00000 0.00000 0.00010 0.00010 3.05051 D19 3.07348 0.00000 0.00000 0.00005 0.00005 3.07353 D20 -0.08610 0.00000 0.00000 0.00010 0.00010 -0.08599 D21 -3.13570 0.00000 0.00000 0.00000 0.00000 -3.13570 D22 -0.00739 0.00000 0.00000 0.00000 0.00000 -0.00739 D23 0.00050 0.00000 0.00000 0.00000 0.00000 0.00050 D24 3.12881 0.00000 0.00000 0.00000 0.00000 3.12881 D25 -1.19425 -0.00001 0.00000 -0.00003 -0.00003 -1.19429 D26 0.53479 0.00000 0.00000 -0.00002 -0.00002 0.53477 D27 -2.88143 0.00000 0.00000 0.00002 0.00002 -2.88142 D28 1.96467 -0.00001 0.00000 -0.00009 -0.00009 1.96458 D29 -2.58948 0.00000 0.00000 -0.00007 -0.00007 -2.58955 D30 0.27749 0.00000 0.00000 -0.00004 -0.00004 0.27745 D31 -0.01136 0.00000 0.00000 -0.00003 -0.00003 -0.01139 D32 3.13334 0.00000 0.00000 -0.00002 -0.00002 3.13332 D33 3.11133 0.00000 0.00000 0.00003 0.00003 3.11136 D34 -0.02716 0.00000 0.00000 0.00004 0.00004 -0.02712 D35 1.15143 0.00000 0.00000 0.00007 0.00007 1.15150 D36 -1.83216 0.00000 0.00000 0.00016 0.00016 -1.83200 D37 -0.51193 0.00000 0.00000 -0.00002 -0.00002 -0.51195 D38 2.78767 0.00000 0.00000 0.00007 0.00007 2.78774 D39 2.91554 0.00000 0.00000 -0.00005 -0.00005 2.91549 D40 -0.06804 0.00000 0.00000 0.00003 0.00003 -0.06801 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000872 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-1.068497D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4297 -DE/DX = 0.0 ! ! R3 R(2,8) 1.9437 -DE/DX = 0.0 ! ! R4 R(4,5) 1.388 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4121 -DE/DX = 0.0 ! ! R6 R(4,10) 1.092 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4778 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,7) 1.488 -DE/DX = 0.0 ! ! R10 R(6,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4885 -DE/DX = 0.0 ! ! R12 R(7,17) 1.3399 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3885 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0915 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0854 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.623 -DE/DX = 0.0 ! ! A2 A(1,2,8) 119.22 -DE/DX = 0.0 ! ! A3 A(5,4,9) 119.806 -DE/DX = 0.0 ! ! A4 A(5,4,10) 120.4029 -DE/DX = 0.0 ! ! A5 A(9,4,10) 119.3358 -DE/DX = 0.0 ! ! A6 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A7 A(4,5,11) 119.9028 -DE/DX = 0.0 ! ! A8 A(6,5,11) 116.4877 -DE/DX = 0.0 ! ! A9 A(5,6,7) 115.2066 -DE/DX = 0.0 ! ! A10 A(5,6,14) 121.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 123.3312 -DE/DX = 0.0 ! ! A12 A(6,7,8) 115.2991 -DE/DX = 0.0 ! ! A13 A(6,7,17) 124.0407 -DE/DX = 0.0 ! ! A14 A(8,7,17) 120.6521 -DE/DX = 0.0 ! ! A15 A(2,8,7) 90.9088 -DE/DX = 0.0 ! ! A16 A(2,8,9) 97.42 -DE/DX = 0.0 ! ! A17 A(2,8,12) 95.5092 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.6161 -DE/DX = 0.0 ! ! A19 A(7,8,12) 117.2096 -DE/DX = 0.0 ! ! A20 A(9,8,12) 121.2126 -DE/DX = 0.0 ! ! A21 A(4,9,8) 118.059 -DE/DX = 0.0 ! ! A22 A(4,9,13) 120.1636 -DE/DX = 0.0 ! ! A23 A(8,9,13) 121.152 -DE/DX = 0.0 ! ! A24 A(6,14,15) 123.6746 -DE/DX = 0.0 ! ! A25 A(6,14,16) 123.4102 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A27 A(7,17,18) 123.5169 -DE/DX = 0.0 ! ! A28 A(7,17,19) 123.4456 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0373 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 106.326 -DE/DX = 0.0 ! ! D2 D(1,2,8,7) 68.5985 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) -51.4338 -DE/DX = 0.0 ! ! D4 D(1,2,8,12) -173.9526 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) 26.8851 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) -174.5921 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) -160.9077 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -2.3849 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 0.2317 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) 171.2713 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) -172.0589 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) -1.0193 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) -23.6449 -DE/DX = 0.0 ! ! D14 D(4,5,6,14) 156.0696 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) 177.1247 -DE/DX = 0.0 ! ! D16 D(11,5,6,14) -3.1608 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) -4.1939 -DE/DX = 0.0 ! ! D18 D(5,6,7,17) 174.7755 -DE/DX = 0.0 ! ! D19 D(14,6,7,8) 176.0976 -DE/DX = 0.0 ! ! D20 D(14,6,7,17) -4.933 -DE/DX = 0.0 ! ! D21 D(5,6,14,15) -179.6623 -DE/DX = 0.0 ! ! D22 D(5,6,14,16) -0.4234 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) 0.0285 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) 179.2675 -DE/DX = 0.0 ! ! D25 D(6,7,8,2) -68.4256 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 30.6411 -DE/DX = 0.0 ! ! D27 D(6,7,8,12) -165.0939 -DE/DX = 0.0 ! ! D28 D(17,7,8,2) 112.5671 -DE/DX = 0.0 ! ! D29 D(17,7,8,9) -148.3662 -DE/DX = 0.0 ! ! D30 D(17,7,8,12) 15.8987 -DE/DX = 0.0 ! ! D31 D(6,7,17,18) -0.651 -DE/DX = 0.0 ! ! D32 D(6,7,17,19) 179.527 -DE/DX = 0.0 ! ! D33 D(8,7,17,18) 178.266 -DE/DX = 0.0 ! ! D34 D(8,7,17,19) -1.556 -DE/DX = 0.0 ! ! D35 D(2,8,9,4) 65.972 -DE/DX = 0.0 ! ! D36 D(2,8,9,13) -104.9748 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -29.3314 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) 159.7218 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) 167.0481 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -3.8986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 1.413662 0.373951 -0.763033 2 8 0 0.661664 -0.822114 -1.174324 3 8 0 2.770988 0.467411 -0.323820 4 6 0 0.552517 -0.415086 1.731128 5 6 0 0.203053 0.797120 1.152336 6 6 0 -1.044260 0.915244 0.368603 7 6 0 -1.557647 -0.359727 -0.201428 8 6 0 -0.690308 -1.549414 0.017885 9 6 0 0.097654 -1.623187 1.158785 10 1 0 1.277230 -0.449262 2.547224 11 1 0 0.624727 1.726714 1.539479 12 1 0 -0.896420 -2.435384 -0.585473 13 1 0 0.478935 -2.574101 1.517341 14 6 0 -1.656465 2.096945 0.200889 15 1 0 -2.570335 2.223315 -0.359255 16 1 0 -1.291416 3.020613 0.623300 17 6 0 -2.722466 -0.474464 -0.853563 18 1 0 -3.400271 0.352260 -1.014948 19 1 0 -3.082753 -1.404352 -1.270334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471473 0.000000 3 O 1.429677 2.614475 0.000000 4 C 2.754086 2.935853 3.150115 0.000000 5 C 2.305056 2.871514 2.980274 1.388009 0.000000 6 C 2.759525 2.882571 3.903348 2.485145 1.477830 7 C 3.111650 2.466916 4.408653 2.861927 2.504204 8 C 2.955648 1.943748 4.020561 2.401357 2.755231 9 C 3.068195 2.530459 3.703435 1.412085 2.422609 10 H 3.413809 3.790496 3.363703 1.091966 2.157089 11 H 2.784591 3.723253 3.108724 2.151569 1.091711 12 H 3.641479 2.318838 4.684502 3.398185 3.831175 13 H 3.842503 3.216816 4.230150 2.170821 3.402127 14 C 3.650141 3.973139 4.746898 3.678523 2.460204 15 H 4.410830 4.514953 5.622650 4.591630 3.465635 16 H 4.030408 4.670389 4.890706 4.053566 2.730795 17 C 4.223217 3.417029 5.598731 4.172489 3.768185 18 H 4.820569 4.231297 6.210906 4.873837 4.228353 19 H 4.861838 3.790631 6.218173 4.816909 4.638139 6 7 8 9 10 6 C 0.000000 7 C 1.487969 0.000000 8 C 2.514523 1.488533 0.000000 9 C 2.893438 2.487274 1.388516 0.000000 10 H 3.463752 3.949636 3.388081 2.167316 0.000000 11 H 2.194299 3.485218 3.844161 3.412414 2.485192 12 H 3.486951 2.212027 1.091543 2.165706 4.299211 13 H 3.976839 3.464864 2.159972 1.085438 2.492563 14 C 1.341395 2.491357 3.776623 4.223017 4.538174 15 H 2.137694 2.778948 4.232047 4.921198 5.513079 16 H 2.135073 3.489664 4.648979 4.876591 4.726464 17 C 2.498270 1.339868 2.458578 3.649956 5.250100 18 H 2.789615 2.136353 3.467998 4.567601 5.933845 19 H 3.496011 2.135357 2.721093 4.007930 5.873278 11 12 13 14 15 11 H 0.000000 12 H 4.914506 0.000000 13 H 4.303342 2.516479 0.000000 14 C 2.670717 4.662407 5.302041 0.000000 15 H 3.749697 4.955466 5.986222 1.079301 0.000000 16 H 2.486999 5.602237 5.935847 1.079285 1.799093 17 C 4.666426 2.692865 4.503179 2.976637 2.746906 18 H 4.961333 3.771562 5.479444 2.750099 2.149319 19 H 5.607498 2.512393 4.671731 4.056830 3.775262 16 17 18 19 16 H 0.000000 17 C 4.055193 0.000000 18 H 3.775081 1.081174 0.000000 19 H 5.135665 1.080831 1.803254 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 16 0 1.398133 0.372078 -0.788819 2 8 0 0.652387 -0.838313 -1.168359 3 8 0 2.759345 0.485959 -0.366790 4 6 0 0.571767 -0.375706 1.729697 5 6 0 0.205056 0.821883 1.131474 6 6 0 -1.051867 0.913786 0.359672 7 6 0 -1.560076 -0.376497 -0.179721 8 6 0 -0.679724 -1.554046 0.052854 9 6 0 0.121451 -1.598668 1.186038 10 1 0 1.305747 -0.387625 2.538102 11 1 0 0.622634 1.762501 1.495753 12 1 0 -0.884547 -2.453377 -0.530855 13 1 0 0.515193 -2.539039 1.558656 14 6 0 -1.676468 2.086589 0.175969 15 1 0 -2.597580 2.194014 -0.376210 16 1 0 -1.315065 3.021476 0.576259 17 6 0 -2.730967 -0.514115 -0.816370 18 1 0 -3.417906 0.303342 -0.986125 19 1 0 -3.087490 -1.455067 -1.210955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589529 0.9421779 0.8589606 ********************************************************************** 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 S 1S 0.60944 0.10616 0.10002 -0.04456 -0.02019 2 1PX 0.12713 0.26911 -0.26944 -0.00180 0.05260 3 1PY -0.16402 0.07765 -0.24153 0.01685 -0.02019 4 1PZ 0.06211 0.02622 -0.14686 0.04499 -0.02512 5 1D 0 -0.04558 -0.01299 -0.01206 0.00824 -0.00665 6 1D+1 0.04296 0.02580 -0.00204 -0.00744 0.00661 7 1D-1 0.02214 -0.00054 0.02334 -0.00652 -0.00421 8 1D+2 0.03782 0.04199 -0.05624 -0.00152 0.00712 9 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 10 2 O 1S 0.38060 -0.21641 0.61724 -0.07582 0.03556 11 1PX 0.12134 0.03936 0.10599 -0.01915 -0.03749 12 1PY 0.16577 -0.03562 0.17020 -0.03687 -0.03339 13 1PZ 0.08657 -0.05817 0.03301 0.02402 0.02381 14 3 O 1S 0.46271 0.40689 -0.38586 -0.02776 0.07627 15 1PX -0.25083 -0.14055 0.09902 0.01003 -0.00909 16 1PY -0.04843 -0.00704 -0.02097 0.00249 -0.00684 17 1PZ -0.07109 -0.05441 0.01865 0.01521 -0.01369 18 4 C 1S 0.13045 -0.26548 -0.16751 0.38708 -0.13406 19 1PX -0.01133 0.06620 0.03452 -0.02424 0.00241 20 1PY 0.01379 0.00093 -0.01110 -0.04452 -0.13035 21 1PZ -0.05633 0.08341 0.03588 -0.05445 0.00743 22 5 C 1S 0.14400 -0.26344 -0.17428 0.14106 -0.34808 23 1PX 0.01458 0.06247 0.03114 0.09307 0.05649 24 1PY -0.04762 0.08562 0.03551 -0.13503 -0.03349 25 1PZ -0.03496 0.02214 -0.00340 0.08530 0.01380 26 6 C 1S 0.09587 -0.31217 -0.20571 -0.29258 -0.33513 27 1PX 0.03571 -0.02284 0.00693 0.14014 -0.05901 28 1PY -0.02632 0.06633 0.01800 -0.06307 -0.17930 29 1PZ 0.00354 -0.00080 -0.00965 0.08624 -0.06567 30 7 C 1S 0.07715 -0.33118 -0.20278 -0.31860 0.28881 31 1PX 0.03658 -0.05968 0.00518 0.13757 -0.07031 32 1PY 0.00483 -0.00400 -0.01202 -0.08998 -0.19271 33 1PZ 0.01453 -0.03319 -0.02214 0.06771 -0.07195 34 8 C 1S 0.08923 -0.31017 -0.14161 0.10932 0.37110 35 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05111 36 1PY 0.03926 -0.09045 -0.02805 -0.04170 0.01022 37 1PZ 0.01722 -0.04570 -0.04842 0.11696 -0.00382 38 9 C 1S 0.10121 -0.27313 -0.14406 0.35310 0.16293 39 1PX 0.00171 0.03621 0.02181 0.02675 -0.07560 40 1PY 0.04797 -0.09256 -0.04756 0.08848 -0.04915 41 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 42 10 H 1S 0.03843 -0.07348 -0.05426 0.14774 -0.05682 43 11 H 1S 0.04677 -0.07391 -0.06399 0.03668 -0.16197 44 12 H 1S 0.02157 -0.09744 -0.04475 0.02226 0.17206 45 13 H 1S 0.02615 -0.07595 -0.04271 0.13014 0.06586 46 14 C 1S 0.02723 -0.13589 -0.11833 -0.31359 -0.33670 47 1PX 0.01405 -0.03615 -0.02340 -0.02108 -0.08534 48 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 49 1PZ 0.00299 -0.00849 -0.00912 0.00720 -0.03918 50 15 H 1S 0.00720 -0.04804 -0.04421 -0.14006 -0.10424 51 16 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 52 17 C 1S 0.01831 -0.14983 -0.12291 -0.34720 0.30609 53 1PX 0.01550 -0.07822 -0.04869 -0.08865 0.09073 54 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 55 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03912 56 18 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00530 -0.04991 -0.04146 -0.11961 0.14041 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 S 1S 0.03620 -0.02963 -0.05041 0.48304 0.18343 2 1PX -0.03571 0.03715 0.00153 -0.07595 -0.00604 3 1PY 0.00527 -0.05083 0.02051 0.04413 0.00633 4 1PZ 0.02393 -0.05017 0.04850 0.00855 -0.00183 5 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 6 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00189 7 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 8 1D+2 -0.00692 -0.00902 -0.00031 -0.01230 0.00127 9 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 10 2 O 1S -0.03825 0.04947 0.10100 -0.46684 -0.17060 11 1PX 0.03849 0.07467 -0.06045 0.15657 0.00898 12 1PY 0.04799 0.00620 -0.09040 0.24142 0.09264 13 1PZ -0.03250 -0.03577 0.01851 0.06530 0.03344 14 3 O 1S -0.07644 0.00479 0.03289 -0.46372 -0.18800 15 1PX -0.00414 0.01109 0.01148 -0.22392 -0.10929 16 1PY 0.00240 -0.01337 0.00990 -0.00799 -0.01128 17 1PZ 0.01257 -0.01124 0.02394 -0.05705 -0.02903 18 4 C 1S 0.29098 0.27482 -0.05397 -0.15730 0.20192 19 1PX 0.03888 0.05563 0.02951 -0.02267 0.10864 20 1PY 0.18129 -0.22787 0.22439 -0.04586 0.08966 21 1PZ 0.02154 0.06789 -0.00054 -0.07958 0.08438 22 5 C 1S 0.27440 -0.24971 0.27637 0.03120 -0.13712 23 1PX 0.11086 0.08293 0.11753 0.00701 0.19288 24 1PY -0.09735 -0.06290 0.14267 0.07561 -0.14520 25 1PZ 0.10495 0.08882 0.10141 -0.12677 0.12193 26 6 C 1S -0.13670 -0.13257 -0.22262 -0.01152 -0.20529 27 1PX 0.08547 -0.19023 0.12506 0.08290 -0.15204 28 1PY -0.14358 0.18823 0.25554 0.04213 -0.01519 29 1PZ 0.03766 -0.06498 0.12044 0.01196 -0.10746 30 7 C 1S 0.11434 -0.15251 -0.23521 -0.09443 0.19071 31 1PX -0.19110 -0.21738 -0.07345 -0.05183 0.08653 32 1PY 0.01448 0.05180 -0.27498 -0.00477 -0.16358 33 1PZ -0.09949 -0.09085 -0.11062 -0.01136 -0.00705 34 8 C 1S -0.33717 -0.19083 0.25701 0.01056 0.12450 35 1PX -0.09980 0.10036 -0.00879 0.02736 -0.19029 36 1PY 0.07611 -0.08588 -0.18249 -0.07812 0.11419 37 1PZ -0.08854 0.09586 -0.09865 0.12714 -0.14077 38 9 C 1S -0.25405 0.31614 -0.10316 0.12720 -0.23287 39 1PX 0.10197 0.13683 -0.08781 -0.03480 -0.00723 40 1PY 0.12110 0.02041 -0.09790 -0.09383 0.15078 41 1PZ 0.15135 0.15804 -0.14989 -0.04462 0.01536 42 10 H 1S 0.15101 0.17473 -0.01382 -0.11610 0.17398 43 11 H 1S 0.11843 -0.10621 0.24489 0.03024 -0.06849 44 12 H 1S -0.14886 -0.08233 0.24118 -0.00363 0.06487 45 13 H 1S -0.12288 0.19089 -0.04569 0.08857 -0.18386 46 14 C 1S -0.31827 0.32232 0.18888 -0.03286 0.23912 47 1PX -0.02456 -0.07423 0.01266 0.03137 -0.14367 48 1PY 0.02426 0.04530 0.17897 0.01049 0.16594 49 1PZ -0.00798 -0.03196 0.03870 0.00528 -0.06511 50 15 H 1S -0.12579 0.20263 0.08858 -0.02817 0.20767 51 16 H 1S -0.14102 0.15068 0.19036 -0.00359 0.15955 52 17 C 1S 0.36804 0.26027 0.17631 0.10774 -0.22133 53 1PX 0.01917 -0.08249 -0.11022 -0.07722 0.20031 54 1PY 0.00186 0.03997 -0.12432 -0.01259 -0.03572 55 1PZ 0.01034 -0.03101 -0.08884 -0.03641 0.08846 56 18 H 1S 0.15700 0.17643 0.08391 0.07622 -0.19596 57 19 H 1S 0.16220 0.12232 0.18649 0.08050 -0.14874 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 S 1S -0.04479 0.02689 -0.06439 0.04707 -0.02766 2 1PX -0.04501 0.01623 -0.01317 -0.13915 -0.32972 3 1PY -0.02536 0.01390 -0.03437 0.16461 -0.18629 4 1PZ 0.08929 0.11884 -0.03180 0.37496 0.03905 5 1D 0 -0.00048 0.00585 0.00423 0.01048 0.00125 6 1D+1 -0.00697 -0.00234 0.00041 0.00455 -0.00195 7 1D-1 -0.01288 -0.01430 0.01518 -0.03004 0.01070 8 1D+2 0.00107 0.00135 -0.01898 0.02438 -0.05890 9 1D-2 0.00368 -0.00881 0.00338 0.00578 0.03262 10 2 O 1S -0.02230 0.02096 0.01656 0.08214 -0.25924 11 1PX -0.04842 -0.04887 0.10777 -0.35966 0.10661 12 1PY 0.00070 -0.11722 0.04662 -0.12871 0.44946 13 1PZ 0.12385 0.10716 -0.06731 0.28537 0.21374 14 3 O 1S 0.05702 -0.07680 0.07429 -0.02909 0.33213 15 1PX 0.03922 -0.09271 0.09429 -0.14356 0.45361 16 1PY -0.01048 -0.00732 -0.00011 0.10515 -0.06851 17 1PZ 0.05968 0.04837 0.02197 0.25007 0.28066 18 4 C 1S -0.03603 0.01092 -0.17095 -0.06872 -0.00833 19 1PX -0.21680 0.13293 -0.10666 0.15193 0.15640 20 1PY 0.05260 0.25667 0.10043 -0.18457 0.02354 21 1PZ -0.29300 0.01511 -0.11509 -0.09949 0.09053 22 5 C 1S -0.02102 0.01758 0.19870 -0.00593 -0.02201 23 1PX -0.04026 0.23078 0.13741 0.13699 0.08571 24 1PY -0.28382 -0.08691 0.15125 0.12920 0.05499 25 1PZ -0.06887 0.11491 0.11216 -0.24814 -0.05034 26 6 C 1S -0.09973 0.02635 -0.20384 -0.05281 0.00964 27 1PX 0.05172 -0.22610 0.00362 0.13465 0.01235 28 1PY -0.13608 -0.09883 -0.15466 -0.00288 0.00261 29 1PZ 0.01241 -0.17701 0.01703 -0.14163 -0.10041 30 7 C 1S -0.10338 -0.06993 0.18691 0.05000 -0.00996 31 1PX 0.12875 -0.01812 -0.19211 0.06231 0.10217 32 1PY 0.02651 0.31614 0.04843 0.01713 -0.00396 33 1PZ 0.08538 0.01137 -0.01153 -0.18024 0.00386 34 8 C 1S -0.01958 0.09427 -0.12936 -0.10207 0.04282 35 1PX 0.13305 0.20468 0.04228 0.13314 -0.05148 36 1PY 0.20434 -0.23605 0.06836 0.13850 0.00171 37 1PZ 0.13773 -0.01719 0.23058 -0.21466 0.02405 38 9 C 1S -0.05228 -0.06461 0.17647 0.04287 -0.02843 39 1PX -0.12412 -0.04545 -0.05917 0.27179 0.00263 40 1PY 0.30013 -0.15687 -0.19118 -0.01471 -0.09596 41 1PZ -0.18093 -0.22290 -0.01413 0.05141 -0.02321 42 10 H 1S -0.25733 0.07062 -0.19347 -0.01354 0.12126 43 11 H 1S -0.18853 0.03492 0.24721 0.05811 0.02999 44 12 H 1S -0.18363 0.15492 -0.20177 -0.06601 0.01288 45 13 H 1S -0.25814 -0.00504 0.17974 0.10783 0.03723 46 14 C 1S 0.09136 -0.04693 0.03384 0.00579 0.00102 47 1PX -0.17093 -0.19044 -0.18138 0.03863 -0.00433 48 1PY 0.19106 -0.22798 0.26186 0.11638 -0.03617 49 1PZ -0.06953 -0.16654 -0.04596 -0.06553 -0.06931 50 15 H 1S 0.18204 0.12989 0.15272 0.01088 0.02441 51 16 H 1S 0.09571 -0.22945 0.12363 0.06458 -0.03882 52 17 C 1S 0.08662 -0.01814 -0.04833 0.00248 -0.00424 53 1PX -0.24747 -0.10960 0.25775 0.10769 -0.06987 54 1PY 0.03871 0.31734 0.16780 0.01317 -0.04043 55 1PZ -0.11402 -0.00913 0.20687 -0.04932 -0.07077 56 18 H 1S 0.18336 0.20045 -0.06808 -0.03354 0.01858 57 19 H 1S 0.09854 -0.15633 -0.23352 -0.02043 0.05792 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51493 -0.49412 1 1 S 1S 0.08384 0.00286 0.10268 0.04552 0.01757 2 1PX -0.05180 0.02267 -0.18413 -0.07606 -0.04464 3 1PY 0.26137 0.09155 0.29530 0.06949 0.12612 4 1PZ -0.22072 -0.02565 -0.15098 -0.07978 0.05261 5 1D 0 -0.00457 -0.00825 0.00584 -0.00753 0.00092 6 1D+1 0.00503 0.01032 0.00527 -0.00598 0.02159 7 1D-1 0.02486 0.00604 0.03026 0.00416 0.00906 8 1D+2 0.04147 0.01007 0.01767 0.00297 0.00734 9 1D-2 0.03846 0.02298 0.06939 0.02537 0.04157 10 2 O 1S 0.06351 0.05260 0.02830 -0.03300 0.05505 11 1PX -0.22423 -0.07824 -0.23833 -0.07240 -0.09801 12 1PY 0.13581 0.00701 0.23937 0.11096 0.02664 13 1PZ -0.27239 -0.00756 -0.20849 0.00307 -0.00485 14 3 O 1S 0.02683 -0.03041 0.11470 0.05547 -0.00254 15 1PX 0.02031 -0.06203 0.13241 0.08934 -0.07647 16 1PY 0.26616 0.11168 0.40072 0.11180 0.21146 17 1PZ -0.18374 -0.03842 -0.05275 -0.04782 0.08948 18 4 C 1S -0.01960 -0.02957 0.03580 0.06213 0.00075 19 1PX 0.05708 0.10381 -0.16384 0.04345 0.13683 20 1PY -0.02882 -0.10248 0.04097 -0.09807 0.33608 21 1PZ 0.18677 0.13964 -0.23079 0.07251 0.11172 22 5 C 1S 0.03436 -0.06153 0.02827 -0.07225 -0.08708 23 1PX -0.07730 0.21603 0.10961 -0.07340 0.03746 24 1PY 0.09732 0.37079 -0.15718 0.03650 -0.28051 25 1PZ -0.03845 0.14282 0.00396 -0.05825 0.05391 26 6 C 1S 0.01059 -0.04801 -0.03310 -0.04107 0.04611 27 1PX 0.12796 -0.17913 -0.06584 0.10302 -0.08193 28 1PY -0.27209 0.16236 0.21251 0.05919 -0.08447 29 1PZ -0.01764 -0.09131 -0.10240 0.04508 -0.01960 30 7 C 1S 0.02458 0.02872 -0.07791 -0.00653 0.04391 31 1PX 0.28659 0.10846 -0.15779 -0.12185 -0.02605 32 1PY 0.06487 -0.10044 -0.03855 0.05880 0.11783 33 1PZ 0.11767 0.08702 -0.18285 -0.08081 0.07492 34 8 C 1S 0.02774 0.05373 -0.02175 0.08924 -0.05843 35 1PX -0.11915 0.07944 0.02063 0.07232 0.14870 36 1PY 0.04983 0.35212 -0.11331 -0.08451 0.02901 37 1PZ -0.06480 0.27608 -0.00858 -0.00067 0.21465 38 9 C 1S -0.00162 0.04564 0.04400 -0.04626 -0.00805 39 1PX 0.01795 -0.18595 -0.02095 -0.06422 -0.13068 40 1PY -0.16147 0.19003 0.10868 0.18228 -0.31300 41 1PZ 0.15008 -0.16344 -0.00468 -0.10075 -0.19560 42 10 H 1S 0.11864 0.11300 -0.19431 0.09812 0.13395 43 11 H 1S 0.05111 0.28631 -0.05484 -0.04180 -0.19690 44 12 H 1S 0.02995 -0.30705 0.05822 0.08035 -0.16102 45 13 H 1S 0.13703 -0.17911 -0.05154 -0.18174 0.11097 46 14 C 1S -0.00806 -0.01149 0.02048 -0.03595 0.02598 47 1PX -0.20066 0.08111 0.00467 0.29585 0.23046 48 1PY 0.20160 -0.20170 -0.24704 0.21327 0.16059 49 1PZ -0.11684 0.00767 -0.10492 0.20593 0.20225 50 15 H 1S 0.18195 -0.07464 0.01973 -0.23976 -0.20809 51 16 H 1S 0.04625 -0.10210 -0.17290 0.23809 0.22667 52 17 C 1S -0.00955 0.01146 -0.00635 0.03471 0.03104 53 1PX -0.26275 -0.11220 0.19408 0.02286 0.02241 54 1PY 0.07597 -0.02650 -0.07421 0.50511 -0.22503 55 1PZ -0.14351 -0.03224 0.02705 0.10729 0.00594 56 18 H 1S 0.18068 0.04709 -0.13343 0.25353 -0.13948 57 19 H 1S 0.05184 0.04936 -0.01131 -0.33562 0.15499 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 1 1 S 1S -0.00034 -0.02417 -0.00771 0.01853 0.01463 2 1PX -0.08393 0.00689 -0.01351 -0.00766 0.05706 3 1PY 0.08773 -0.05939 -0.01147 0.02805 0.05108 4 1PZ 0.26138 0.01895 -0.00829 -0.01235 0.00145 5 1D 0 0.03519 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0.839669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841807 Mulliken charges: 1 1 S 1.189853 2 O -0.624145 3 O -0.628678 4 C 0.003108 5 C -0.349642 6 C 0.099435 7 C -0.008053 8 C 0.122831 9 C -0.353762 10 H 0.146564 11 H 0.171403 12 H 0.145135 13 H 0.172580 14 C -0.400767 15 H 0.161898 16 H 0.161324 17 C -0.327606 18 H 0.160331 19 H 0.158193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189853 2 O -0.624145 3 O -0.628678 4 C 0.149671 5 C -0.178239 6 C 0.099435 7 C -0.008053 8 C 0.267966 9 C -0.181182 14 C -0.077545 17 C -0.009082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3400 Z= 0.0820 Tot= 2.4969 N-N= 3.477624709457D+02 E-N=-6.237525657050D+02 KE=-3.449013187267D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170738 -0.928016 2 O -1.109365 -1.039640 3 O -1.070095 -0.910588 4 O -1.018430 -1.022804 5 O -0.994987 -1.003382 6 O -0.902398 -0.909157 7 O -0.850852 -0.862410 8 O -0.774917 -0.775789 9 O -0.749834 -0.639439 10 O -0.719562 -0.713603 11 O -0.636352 -0.628317 12 O -0.612123 -0.580062 13 O -0.603502 -0.608307 14 O -0.586160 -0.493940 15 O -0.547639 -0.401849 16 O -0.543861 -0.468375 17 O -0.528226 -0.520669 18 O -0.521180 -0.435113 19 O -0.514935 -0.520548 20 O -0.494119 -0.478171 21 O -0.473591 -0.384976 22 O -0.457187 -0.441298 23 O -0.444285 -0.383640 24 O -0.437597 -0.394311 25 O -0.426626 -0.333394 26 O -0.405890 -0.387268 27 O -0.375552 -0.363664 28 O -0.350533 -0.278898 29 O -0.314146 -0.337439 30 V -0.032860 -0.297195 31 V -0.015023 -0.161480 32 V 0.014977 -0.156357 33 V 0.024360 -0.268680 34 V 0.047545 -0.207679 35 V 0.079104 -0.202477 36 V 0.097069 -0.079983 37 V 0.130783 -0.220406 38 V 0.134653 -0.223530 39 V 0.148246 -0.239208 40 V 0.163239 -0.183421 41 V 0.169338 -0.213327 42 V 0.184622 -0.243096 43 V 0.193212 -0.210258 44 V 0.202725 -0.185520 45 V 0.207500 -0.241327 46 V 0.209045 -0.240918 47 V 0.211134 -0.227793 48 V 0.215971 -0.239418 49 V 0.219401 -0.240665 50 V 0.221915 -0.234889 51 V 0.226230 -0.247094 52 V 0.233680 -0.249047 53 V 0.269972 -0.070477 54 V 0.280102 -0.125985 55 V 0.285787 -0.105894 56 V 0.291396 -0.109244 57 V 0.322460 -0.042689 Total kinetic energy from orbitals=-3.449013187267D+01 1|1| IMPERIAL COLLEGE-CHWS-145|FTS|RPM6|ZDO|C8H8O2S1|SJP115|13-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|S,1.4136620772, 0.3739511612,-0.7630330925|O,0.6616642294,-0.8221141921,-1.174324132|O ,2.7709881174,0.4674106291,-0.3238199214|C,0.5525171869,-0.4150857733, 1.7311275632|C,0.2030534422,0.7971200785,1.1523359658|C,-1.0442600075, 0.9152437699,0.3686032321|C,-1.5576472282,-0.3597270004,-0.2014278251| C,-0.6903077537,-1.5494140849,0.0178852985|C,0.0976537748,-1.623186665 2,1.1587850304|H,1.2772295709,-0.4492622067,2.5472236098|H,0.624726922 8,1.7267138652,1.5394786337|H,-0.8964197777,-2.4353841409,-0.585472531 1|H,0.4789348226,-2.5741007697,1.5173407146|C,-1.6564648297,2.09694454 32,0.2008887014|H,-2.5703354104,2.2233148749,-0.359255014|H,-1.2914158 648,3.0206133954,0.623299784|C,-2.7224658737,-0.4744640279,-0.85356275 03|H,-3.4002709971,0.3522600787,-1.0149479767|H,-3.0827534014,-1.40435 15351,-1.2703342901||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|R MSD=3.196e-009|RMSF=5.376e-006|Dipole=-0.9717754,0.141832,0.0241107|PG =C01 [X(C8H8O2S1)]||@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 21:14:08 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,1.4136620772,0.3739511612,-0.7630330925 O,0,0.6616642294,-0.8221141921,-1.174324132 O,0,2.7709881174,0.4674106291,-0.3238199214 C,0,0.5525171869,-0.4150857733,1.7311275632 C,0,0.2030534422,0.7971200785,1.1523359658 C,0,-1.0442600075,0.9152437699,0.3686032321 C,0,-1.5576472282,-0.3597270004,-0.2014278251 C,0,-0.6903077537,-1.5494140849,0.0178852985 C,0,0.0976537748,-1.6231866652,1.1587850304 H,0,1.2772295709,-0.4492622067,2.5472236098 H,0,0.6247269228,1.7267138652,1.5394786337 H,0,-0.8964197777,-2.4353841409,-0.5854725311 H,0,0.4789348226,-2.5741007697,1.5173407146 C,0,-1.6564648297,2.0969445432,0.2008887014 H,0,-2.5703354104,2.2233148749,-0.359255014 H,0,-1.2914158648,3.0206133954,0.623299784 C,0,-2.7224658737,-0.4744640279,-0.8535627503 H,0,-3.4002709971,0.3522600787,-1.0149479767 H,0,-3.0827534014,-1.4043515351,-1.2703342901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4297 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.9437 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.388 calculate D2E/DX2 analytically ! ! R5 R(4,9) 1.4121 calculate D2E/DX2 analytically ! ! R6 R(4,10) 1.092 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.4778 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.0917 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.488 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4885 calculate D2E/DX2 analytically ! ! R12 R(7,17) 1.3399 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3885 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.0915 calculate D2E/DX2 analytically ! ! R15 R(9,13) 1.0854 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0812 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.0808 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 128.623 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 119.22 calculate D2E/DX2 analytically ! ! A3 A(5,4,9) 119.806 calculate D2E/DX2 analytically ! ! A4 A(5,4,10) 120.4029 calculate D2E/DX2 analytically ! ! A5 A(9,4,10) 119.3358 calculate D2E/DX2 analytically ! ! A6 A(4,5,6) 120.2286 calculate D2E/DX2 analytically ! ! A7 A(4,5,11) 119.9028 calculate D2E/DX2 analytically ! ! A8 A(6,5,11) 116.4877 calculate D2E/DX2 analytically ! ! A9 A(5,6,7) 115.2066 calculate D2E/DX2 analytically ! ! A10 A(5,6,14) 121.4615 calculate D2E/DX2 analytically ! ! A11 A(7,6,14) 123.3312 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 115.2991 calculate D2E/DX2 analytically ! ! A13 A(6,7,17) 124.0407 calculate D2E/DX2 analytically ! ! A14 A(8,7,17) 120.6521 calculate D2E/DX2 analytically ! ! A15 A(2,8,7) 90.9088 calculate D2E/DX2 analytically ! ! A16 A(2,8,9) 97.42 calculate D2E/DX2 analytically ! ! A17 A(2,8,12) 95.5092 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 119.6161 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 117.2096 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 121.2126 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 118.059 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 120.1636 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 121.152 calculate D2E/DX2 analytically ! ! A24 A(6,14,15) 123.6746 calculate D2E/DX2 analytically ! ! A25 A(6,14,16) 123.4102 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A27 A(7,17,18) 123.5169 calculate D2E/DX2 analytically ! ! A28 A(7,17,19) 123.4456 calculate D2E/DX2 analytically ! ! A29 A(18,17,19) 113.0373 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,8) 106.326 calculate D2E/DX2 analytically ! ! D2 D(1,2,8,7) 68.5985 calculate D2E/DX2 analytically ! ! D3 D(1,2,8,9) -51.4338 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,12) -173.9526 calculate D2E/DX2 analytically ! ! D5 D(9,4,5,6) 26.8851 calculate D2E/DX2 analytically ! ! D6 D(9,4,5,11) -174.5921 calculate D2E/DX2 analytically ! ! D7 D(10,4,5,6) -160.9077 calculate D2E/DX2 analytically ! ! D8 D(10,4,5,11) -2.3849 calculate D2E/DX2 analytically ! ! D9 D(5,4,9,8) 0.2317 calculate D2E/DX2 analytically ! ! D10 D(5,4,9,13) 171.2713 calculate D2E/DX2 analytically ! ! D11 D(10,4,9,8) -172.0589 calculate D2E/DX2 analytically ! ! D12 D(10,4,9,13) -1.0193 calculate D2E/DX2 analytically ! ! D13 D(4,5,6,7) -23.6449 calculate D2E/DX2 analytically ! ! D14 D(4,5,6,14) 156.0696 calculate D2E/DX2 analytically ! ! D15 D(11,5,6,7) 177.1247 calculate D2E/DX2 analytically ! ! D16 D(11,5,6,14) -3.1608 calculate D2E/DX2 analytically ! ! D17 D(5,6,7,8) -4.1939 calculate D2E/DX2 analytically ! ! D18 D(5,6,7,17) 174.7755 calculate D2E/DX2 analytically ! ! D19 D(14,6,7,8) 176.0976 calculate D2E/DX2 analytically ! ! D20 D(14,6,7,17) -4.933 calculate D2E/DX2 analytically ! ! D21 D(5,6,14,15) -179.6623 calculate D2E/DX2 analytically ! ! D22 D(5,6,14,16) -0.4234 calculate D2E/DX2 analytically ! ! D23 D(7,6,14,15) 0.0285 calculate D2E/DX2 analytically ! ! D24 D(7,6,14,16) 179.2675 calculate D2E/DX2 analytically ! ! D25 D(6,7,8,2) -68.4256 calculate D2E/DX2 analytically ! ! D26 D(6,7,8,9) 30.6411 calculate D2E/DX2 analytically ! ! D27 D(6,7,8,12) -165.0939 calculate D2E/DX2 analytically ! ! D28 D(17,7,8,2) 112.5671 calculate D2E/DX2 analytically ! ! D29 D(17,7,8,9) -148.3662 calculate D2E/DX2 analytically ! ! D30 D(17,7,8,12) 15.8987 calculate D2E/DX2 analytically ! ! D31 D(6,7,17,18) -0.651 calculate D2E/DX2 analytically ! ! D32 D(6,7,17,19) 179.527 calculate D2E/DX2 analytically ! ! D33 D(8,7,17,18) 178.266 calculate D2E/DX2 analytically ! ! D34 D(8,7,17,19) -1.556 calculate D2E/DX2 analytically ! ! D35 D(2,8,9,4) 65.972 calculate D2E/DX2 analytically ! ! D36 D(2,8,9,13) -104.9748 calculate D2E/DX2 analytically ! ! D37 D(7,8,9,4) -29.3314 calculate D2E/DX2 analytically ! ! D38 D(7,8,9,13) 159.7218 calculate D2E/DX2 analytically ! ! D39 D(12,8,9,4) 167.0481 calculate D2E/DX2 analytically ! ! D40 D(12,8,9,13) -3.8986 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 16 0 1.413662 0.373951 -0.763033 2 8 0 0.661664 -0.822114 -1.174324 3 8 0 2.770988 0.467411 -0.323820 4 6 0 0.552517 -0.415086 1.731128 5 6 0 0.203053 0.797120 1.152336 6 6 0 -1.044260 0.915244 0.368603 7 6 0 -1.557647 -0.359727 -0.201428 8 6 0 -0.690308 -1.549414 0.017885 9 6 0 0.097654 -1.623187 1.158785 10 1 0 1.277230 -0.449262 2.547224 11 1 0 0.624727 1.726714 1.539479 12 1 0 -0.896420 -2.435384 -0.585473 13 1 0 0.478935 -2.574101 1.517341 14 6 0 -1.656465 2.096945 0.200889 15 1 0 -2.570335 2.223315 -0.359255 16 1 0 -1.291416 3.020613 0.623300 17 6 0 -2.722466 -0.474464 -0.853563 18 1 0 -3.400271 0.352260 -1.014948 19 1 0 -3.082753 -1.404352 -1.270334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.471473 0.000000 3 O 1.429677 2.614475 0.000000 4 C 2.754086 2.935853 3.150115 0.000000 5 C 2.305056 2.871514 2.980274 1.388009 0.000000 6 C 2.759525 2.882571 3.903348 2.485145 1.477830 7 C 3.111650 2.466916 4.408653 2.861927 2.504204 8 C 2.955648 1.943748 4.020561 2.401357 2.755231 9 C 3.068195 2.530459 3.703435 1.412085 2.422609 10 H 3.413809 3.790496 3.363703 1.091966 2.157089 11 H 2.784591 3.723253 3.108724 2.151569 1.091711 12 H 3.641479 2.318838 4.684502 3.398185 3.831175 13 H 3.842503 3.216816 4.230150 2.170821 3.402127 14 C 3.650141 3.973139 4.746898 3.678523 2.460204 15 H 4.410830 4.514953 5.622650 4.591630 3.465635 16 H 4.030408 4.670389 4.890706 4.053566 2.730795 17 C 4.223217 3.417029 5.598731 4.172489 3.768185 18 H 4.820569 4.231297 6.210906 4.873837 4.228353 19 H 4.861838 3.790631 6.218173 4.816909 4.638139 6 7 8 9 10 6 C 0.000000 7 C 1.487969 0.000000 8 C 2.514523 1.488533 0.000000 9 C 2.893438 2.487274 1.388516 0.000000 10 H 3.463752 3.949636 3.388081 2.167316 0.000000 11 H 2.194299 3.485218 3.844161 3.412414 2.485192 12 H 3.486951 2.212027 1.091543 2.165706 4.299211 13 H 3.976839 3.464864 2.159972 1.085438 2.492563 14 C 1.341395 2.491357 3.776623 4.223017 4.538174 15 H 2.137694 2.778948 4.232047 4.921198 5.513079 16 H 2.135073 3.489664 4.648979 4.876591 4.726464 17 C 2.498270 1.339868 2.458578 3.649956 5.250100 18 H 2.789615 2.136353 3.467998 4.567601 5.933845 19 H 3.496011 2.135357 2.721093 4.007930 5.873278 11 12 13 14 15 11 H 0.000000 12 H 4.914506 0.000000 13 H 4.303342 2.516479 0.000000 14 C 2.670717 4.662407 5.302041 0.000000 15 H 3.749697 4.955466 5.986222 1.079301 0.000000 16 H 2.486999 5.602237 5.935847 1.079285 1.799093 17 C 4.666426 2.692865 4.503179 2.976637 2.746906 18 H 4.961333 3.771562 5.479444 2.750099 2.149319 19 H 5.607498 2.512393 4.671731 4.056830 3.775262 16 17 18 19 16 H 0.000000 17 C 4.055193 0.000000 18 H 3.775081 1.081174 0.000000 19 H 5.135665 1.080831 1.803254 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 16 0 1.398133 0.372078 -0.788819 2 8 0 0.652387 -0.838313 -1.168359 3 8 0 2.759345 0.485959 -0.366790 4 6 0 0.571767 -0.375706 1.729697 5 6 0 0.205056 0.821883 1.131474 6 6 0 -1.051867 0.913786 0.359672 7 6 0 -1.560076 -0.376497 -0.179721 8 6 0 -0.679724 -1.554046 0.052854 9 6 0 0.121451 -1.598668 1.186038 10 1 0 1.305747 -0.387625 2.538102 11 1 0 0.622634 1.762501 1.495753 12 1 0 -0.884547 -2.453377 -0.530855 13 1 0 0.515193 -2.539039 1.558656 14 6 0 -1.676468 2.086589 0.175969 15 1 0 -2.597580 2.194014 -0.376210 16 1 0 -1.315065 3.021476 0.576259 17 6 0 -2.730967 -0.514115 -0.816370 18 1 0 -3.417906 0.303342 -0.986125 19 1 0 -3.087490 -1.455067 -1.210955 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589529 0.9421779 0.8589606 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 2.642087676708 0.703126232714 -1.490652746187 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 O2 Shell 2 SP 6 bf 10 - 13 1.232833397226 -1.584181654299 -2.207879314202 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 O3 Shell 3 SP 6 bf 14 - 17 5.214406365465 0.918328608335 -0.693132565522 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 C4 Shell 4 SP 6 bf 18 - 21 1.080482510744 -0.709982147024 3.268653420035 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 22 - 25 0.387499757041 1.553134007071 2.138176439141 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 26 - 29 -1.987741080559 1.726805742914 0.679681648657 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 C7 Shell 7 SP 6 bf 30 - 33 -2.948115836763 -0.711476946731 -0.339623138026 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 C8 Shell 8 SP 6 bf 34 - 37 -1.284491709706 -2.936721217477 0.099880132584 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 C9 Shell 9 SP 6 bf 38 - 41 0.229508528597 -3.021044926444 2.241287879158 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 H10 Shell 10 S 6 bf 42 - 42 2.467504700543 -0.732505951433 4.796318289557 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 43 - 43 1.176606950774 3.330644773182 2.826563501659 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 44 - 44 -1.671551211654 -4.636211220936 -1.003170290168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 45 - 45 0.973573972356 -4.798088946000 2.945433237559 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 C14 Shell 14 SP 6 bf 46 - 49 -3.168064632333 3.943082471913 0.332532864900 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 H15 Shell 15 S 6 bf 50 - 50 -4.908715731229 4.146085354783 -0.710932945753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 -2.485113092474 5.709761521952 1.088971043253 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 C17 Shell 17 SP 6 bf 52 - 55 -5.160779135123 -0.971536303212 -1.542716573127 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 -6.458906561331 0.573232780861 -1.863506367171 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 -5.834510367227 -2.749677754181 -2.288373532082 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 347.7624709457 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\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial\Method 3\Alternative Path\endo\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644062389500E-02 A.U. after 2 cycles NFock= 1 Conv=0.41D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.90D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 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 -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01498 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26997 0.28010 Alpha virt. eigenvalues -- 0.28579 0.29140 0.32246 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17074 -1.10936 -1.07009 -1.01843 -0.99499 1 1 S 1S 0.60944 0.10616 0.10002 -0.04456 -0.02019 2 1PX 0.12713 0.26911 -0.26944 -0.00180 0.05260 3 1PY -0.16402 0.07765 -0.24153 0.01685 -0.02019 4 1PZ 0.06211 0.02622 -0.14686 0.04499 -0.02512 5 1D 0 -0.04558 -0.01299 -0.01206 0.00824 -0.00665 6 1D+1 0.04296 0.02580 -0.00204 -0.00744 0.00661 7 1D-1 0.02214 -0.00054 0.02334 -0.00652 -0.00421 8 1D+2 0.03782 0.04199 -0.05624 -0.00152 0.00712 9 1D-2 0.05140 -0.00480 0.04215 -0.00734 0.00320 10 2 O 1S 0.38060 -0.21641 0.61724 -0.07582 0.03556 11 1PX 0.12134 0.03936 0.10599 -0.01915 -0.03749 12 1PY 0.16577 -0.03562 0.17020 -0.03687 -0.03339 13 1PZ 0.08657 -0.05817 0.03301 0.02402 0.02381 14 3 O 1S 0.46271 0.40689 -0.38586 -0.02776 0.07627 15 1PX -0.25083 -0.14055 0.09902 0.01003 -0.00909 16 1PY -0.04843 -0.00704 -0.02097 0.00249 -0.00684 17 1PZ -0.07109 -0.05441 0.01865 0.01521 -0.01369 18 4 C 1S 0.13045 -0.26548 -0.16751 0.38708 -0.13406 19 1PX -0.01133 0.06620 0.03452 -0.02424 0.00241 20 1PY 0.01379 0.00093 -0.01110 -0.04452 -0.13035 21 1PZ -0.05633 0.08341 0.03588 -0.05445 0.00743 22 5 C 1S 0.14400 -0.26344 -0.17428 0.14106 -0.34808 23 1PX 0.01458 0.06247 0.03114 0.09307 0.05649 24 1PY -0.04762 0.08562 0.03551 -0.13503 -0.03349 25 1PZ -0.03496 0.02214 -0.00340 0.08530 0.01380 26 6 C 1S 0.09587 -0.31217 -0.20571 -0.29258 -0.33513 27 1PX 0.03571 -0.02284 0.00693 0.14014 -0.05901 28 1PY -0.02632 0.06633 0.01800 -0.06307 -0.17930 29 1PZ 0.00354 -0.00080 -0.00965 0.08624 -0.06567 30 7 C 1S 0.07715 -0.33118 -0.20278 -0.31860 0.28881 31 1PX 0.03658 -0.05968 0.00518 0.13757 -0.07031 32 1PY 0.00483 -0.00400 -0.01202 -0.08998 -0.19271 33 1PZ 0.01453 -0.03319 -0.02214 0.06771 -0.07195 34 8 C 1S 0.08923 -0.31017 -0.14161 0.10932 0.37110 35 1PX 0.02673 -0.01369 0.03190 0.12448 -0.05111 36 1PY 0.03926 -0.09045 -0.02805 -0.04170 0.01022 37 1PZ 0.01722 -0.04570 -0.04842 0.11696 -0.00382 38 9 C 1S 0.10121 -0.27313 -0.14406 0.35310 0.16293 39 1PX 0.00171 0.03621 0.02181 0.02675 -0.07560 40 1PY 0.04797 -0.09256 -0.04756 0.08848 -0.04915 41 1PZ -0.02355 0.05759 0.00839 0.00738 -0.09755 42 10 H 1S 0.03843 -0.07348 -0.05426 0.14774 -0.05682 43 11 H 1S 0.04677 -0.07391 -0.06399 0.03668 -0.16197 44 12 H 1S 0.02157 -0.09744 -0.04475 0.02226 0.17206 45 13 H 1S 0.02615 -0.07595 -0.04271 0.13014 0.06586 46 14 C 1S 0.02723 -0.13589 -0.11833 -0.31359 -0.33670 47 1PX 0.01405 -0.03615 -0.02340 -0.02108 -0.08534 48 1PY -0.01845 0.07561 0.05402 0.10386 0.07289 49 1PZ 0.00299 -0.00849 -0.00912 0.00720 -0.03918 50 15 H 1S 0.00720 -0.04804 -0.04421 -0.14006 -0.10424 51 16 H 1S 0.00968 -0.04319 -0.04042 -0.10478 -0.14793 52 17 C 1S 0.01831 -0.14983 -0.12291 -0.34720 0.30609 53 1PX 0.01550 -0.07822 -0.04869 -0.08865 0.09073 54 1PY 0.00215 -0.00972 -0.00984 -0.04355 -0.04504 55 1PZ 0.00750 -0.04282 -0.03231 -0.05184 0.03912 56 18 H 1S 0.00557 -0.05133 -0.04642 -0.15121 0.08968 57 19 H 1S 0.00530 -0.04991 -0.04146 -0.11961 0.14041 6 7 8 9 10 O O O O O Eigenvalues -- -0.90240 -0.85085 -0.77492 -0.74983 -0.71956 1 1 S 1S 0.03620 -0.02963 -0.05041 0.48304 0.18343 2 1PX -0.03571 0.03715 0.00153 -0.07595 -0.00604 3 1PY 0.00527 -0.05083 0.02051 0.04413 0.00633 4 1PZ 0.02393 -0.05017 0.04850 0.00855 -0.00183 5 1D 0 0.00806 -0.00296 0.00463 0.00743 0.00293 6 1D+1 -0.00346 0.00692 -0.00344 -0.00859 0.00189 7 1D-1 0.00463 0.00404 -0.00196 0.00153 -0.00405 8 1D+2 -0.00692 -0.00902 -0.00031 -0.01230 0.00127 9 1D-2 -0.00057 0.00460 -0.00454 -0.00296 0.00176 10 2 O 1S -0.03825 0.04947 0.10100 -0.46684 -0.17060 11 1PX 0.03849 0.07467 -0.06045 0.15657 0.00898 12 1PY 0.04799 0.00620 -0.09040 0.24142 0.09264 13 1PZ -0.03250 -0.03577 0.01851 0.06530 0.03344 14 3 O 1S -0.07644 0.00479 0.03289 -0.46372 -0.18800 15 1PX -0.00414 0.01109 0.01148 -0.22392 -0.10929 16 1PY 0.00240 -0.01337 0.00990 -0.00799 -0.01128 17 1PZ 0.01257 -0.01124 0.02394 -0.05705 -0.02903 18 4 C 1S 0.29098 0.27482 -0.05397 -0.15730 0.20192 19 1PX 0.03888 0.05563 0.02951 -0.02267 0.10864 20 1PY 0.18129 -0.22787 0.22439 -0.04586 0.08966 21 1PZ 0.02154 0.06789 -0.00054 -0.07958 0.08438 22 5 C 1S 0.27440 -0.24971 0.27637 0.03120 -0.13712 23 1PX 0.11086 0.08293 0.11753 0.00701 0.19288 24 1PY -0.09735 -0.06290 0.14267 0.07561 -0.14520 25 1PZ 0.10495 0.08882 0.10141 -0.12677 0.12193 26 6 C 1S -0.13670 -0.13257 -0.22262 -0.01152 -0.20529 27 1PX 0.08547 -0.19023 0.12506 0.08290 -0.15204 28 1PY -0.14358 0.18823 0.25554 0.04213 -0.01519 29 1PZ 0.03766 -0.06498 0.12044 0.01196 -0.10746 30 7 C 1S 0.11434 -0.15251 -0.23521 -0.09443 0.19071 31 1PX -0.19110 -0.21738 -0.07345 -0.05183 0.08653 32 1PY 0.01448 0.05180 -0.27498 -0.00477 -0.16358 33 1PZ -0.09949 -0.09085 -0.11062 -0.01136 -0.00705 34 8 C 1S -0.33717 -0.19083 0.25701 0.01056 0.12450 35 1PX -0.09980 0.10036 -0.00879 0.02736 -0.19029 36 1PY 0.07611 -0.08588 -0.18249 -0.07812 0.11419 37 1PZ -0.08854 0.09586 -0.09865 0.12714 -0.14077 38 9 C 1S -0.25405 0.31614 -0.10316 0.12720 -0.23287 39 1PX 0.10197 0.13683 -0.08781 -0.03480 -0.00723 40 1PY 0.12110 0.02041 -0.09790 -0.09383 0.15078 41 1PZ 0.15135 0.15804 -0.14989 -0.04462 0.01536 42 10 H 1S 0.15101 0.17473 -0.01382 -0.11610 0.17398 43 11 H 1S 0.11843 -0.10621 0.24489 0.03024 -0.06849 44 12 H 1S -0.14886 -0.08233 0.24118 -0.00363 0.06487 45 13 H 1S -0.12288 0.19089 -0.04569 0.08857 -0.18386 46 14 C 1S -0.31827 0.32232 0.18888 -0.03286 0.23912 47 1PX -0.02456 -0.07423 0.01266 0.03137 -0.14367 48 1PY 0.02426 0.04530 0.17897 0.01049 0.16594 49 1PZ -0.00798 -0.03196 0.03870 0.00528 -0.06511 50 15 H 1S -0.12579 0.20263 0.08858 -0.02817 0.20767 51 16 H 1S -0.14102 0.15068 0.19036 -0.00359 0.15955 52 17 C 1S 0.36804 0.26027 0.17631 0.10774 -0.22133 53 1PX 0.01917 -0.08249 -0.11022 -0.07722 0.20031 54 1PY 0.00186 0.03997 -0.12432 -0.01259 -0.03572 55 1PZ 0.01034 -0.03101 -0.08884 -0.03641 0.08846 56 18 H 1S 0.15700 0.17643 0.08391 0.07622 -0.19596 57 19 H 1S 0.16220 0.12232 0.18649 0.08050 -0.14874 11 12 13 14 15 O O O O O Eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 1 1 S 1S -0.04479 0.02689 -0.06439 0.04707 -0.02766 2 1PX -0.04501 0.01623 -0.01317 -0.13915 -0.32972 3 1PY -0.02536 0.01390 -0.03437 0.16461 -0.18629 4 1PZ 0.08929 0.11884 -0.03180 0.37496 0.03905 5 1D 0 -0.00048 0.00585 0.00423 0.01048 0.00125 6 1D+1 -0.00697 -0.00234 0.00041 0.00455 -0.00195 7 1D-1 -0.01288 -0.01430 0.01518 -0.03004 0.01070 8 1D+2 0.00107 0.00135 -0.01898 0.02438 -0.05890 9 1D-2 0.00368 -0.00881 0.00338 0.00578 0.03262 10 2 O 1S -0.02230 0.02096 0.01656 0.08214 -0.25924 11 1PX -0.04842 -0.04887 0.10777 -0.35966 0.10661 12 1PY 0.00070 -0.11722 0.04662 -0.12871 0.44946 13 1PZ 0.12385 0.10716 -0.06731 0.28537 0.21374 14 3 O 1S 0.05702 -0.07680 0.07429 -0.02909 0.33213 15 1PX 0.03922 -0.09271 0.09429 -0.14356 0.45361 16 1PY -0.01048 -0.00732 -0.00011 0.10515 -0.06851 17 1PZ 0.05968 0.04837 0.02197 0.25007 0.28066 18 4 C 1S -0.03603 0.01092 -0.17095 -0.06872 -0.00833 19 1PX -0.21680 0.13293 -0.10666 0.15193 0.15640 20 1PY 0.05260 0.25667 0.10043 -0.18457 0.02354 21 1PZ -0.29300 0.01511 -0.11509 -0.09949 0.09053 22 5 C 1S -0.02102 0.01758 0.19870 -0.00593 -0.02201 23 1PX -0.04026 0.23078 0.13741 0.13699 0.08571 24 1PY -0.28382 -0.08691 0.15125 0.12920 0.05499 25 1PZ -0.06887 0.11491 0.11216 -0.24814 -0.05034 26 6 C 1S -0.09973 0.02635 -0.20384 -0.05281 0.00964 27 1PX 0.05172 -0.22610 0.00362 0.13465 0.01235 28 1PY -0.13608 -0.09883 -0.15466 -0.00288 0.00261 29 1PZ 0.01241 -0.17701 0.01703 -0.14163 -0.10041 30 7 C 1S -0.10338 -0.06993 0.18691 0.05000 -0.00996 31 1PX 0.12875 -0.01812 -0.19211 0.06231 0.10217 32 1PY 0.02651 0.31614 0.04843 0.01713 -0.00396 33 1PZ 0.08538 0.01137 -0.01153 -0.18024 0.00386 34 8 C 1S -0.01958 0.09427 -0.12936 -0.10207 0.04282 35 1PX 0.13305 0.20468 0.04228 0.13314 -0.05148 36 1PY 0.20434 -0.23605 0.06836 0.13850 0.00171 37 1PZ 0.13773 -0.01719 0.23058 -0.21466 0.02405 38 9 C 1S -0.05228 -0.06461 0.17647 0.04287 -0.02843 39 1PX -0.12412 -0.04545 -0.05917 0.27179 0.00263 40 1PY 0.30013 -0.15687 -0.19118 -0.01471 -0.09596 41 1PZ -0.18093 -0.22290 -0.01413 0.05141 -0.02321 42 10 H 1S -0.25733 0.07062 -0.19347 -0.01354 0.12126 43 11 H 1S -0.18853 0.03492 0.24721 0.05811 0.02999 44 12 H 1S -0.18363 0.15492 -0.20177 -0.06601 0.01288 45 13 H 1S -0.25814 -0.00504 0.17974 0.10783 0.03723 46 14 C 1S 0.09136 -0.04693 0.03384 0.00579 0.00102 47 1PX -0.17093 -0.19044 -0.18138 0.03863 -0.00433 48 1PY 0.19106 -0.22798 0.26186 0.11638 -0.03617 49 1PZ -0.06953 -0.16654 -0.04596 -0.06553 -0.06931 50 15 H 1S 0.18204 0.12989 0.15272 0.01088 0.02441 51 16 H 1S 0.09571 -0.22945 0.12363 0.06458 -0.03882 52 17 C 1S 0.08662 -0.01814 -0.04833 0.00248 -0.00424 53 1PX -0.24747 -0.10960 0.25775 0.10769 -0.06987 54 1PY 0.03871 0.31734 0.16780 0.01317 -0.04043 55 1PZ -0.11402 -0.00913 0.20687 -0.04932 -0.07077 56 18 H 1S 0.18336 0.20045 -0.06808 -0.03354 0.01858 57 19 H 1S 0.09854 -0.15633 -0.23352 -0.02043 0.05792 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52823 -0.52118 -0.51493 -0.49412 1 1 S 1S 0.08384 0.00286 0.10268 0.04552 0.01757 2 1PX -0.05180 0.02267 -0.18413 -0.07606 -0.04464 3 1PY 0.26137 0.09155 0.29530 0.06949 0.12612 4 1PZ -0.22072 -0.02565 -0.15098 -0.07978 0.05261 5 1D 0 -0.00457 -0.00825 0.00584 -0.00753 0.00092 6 1D+1 0.00503 0.01032 0.00527 -0.00598 0.02159 7 1D-1 0.02486 0.00604 0.03026 0.00416 0.00906 8 1D+2 0.04147 0.01007 0.01767 0.00297 0.00734 9 1D-2 0.03846 0.02298 0.06939 0.02537 0.04157 10 2 O 1S 0.06351 0.05260 0.02830 -0.03300 0.05505 11 1PX -0.22423 -0.07824 -0.23833 -0.07240 -0.09801 12 1PY 0.13581 0.00701 0.23937 0.11096 0.02664 13 1PZ -0.27239 -0.00756 -0.20849 0.00307 -0.00485 14 3 O 1S 0.02683 -0.03041 0.11470 0.05547 -0.00254 15 1PX 0.02031 -0.06203 0.13241 0.08934 -0.07647 16 1PY 0.26616 0.11168 0.40072 0.11180 0.21146 17 1PZ -0.18374 -0.03842 -0.05275 -0.04782 0.08948 18 4 C 1S -0.01960 -0.02957 0.03580 0.06213 0.00075 19 1PX 0.05708 0.10381 -0.16384 0.04345 0.13683 20 1PY -0.02882 -0.10248 0.04097 -0.09807 0.33608 21 1PZ 0.18677 0.13964 -0.23079 0.07251 0.11172 22 5 C 1S 0.03436 -0.06153 0.02827 -0.07225 -0.08708 23 1PX -0.07730 0.21603 0.10961 -0.07340 0.03746 24 1PY 0.09732 0.37079 -0.15718 0.03650 -0.28051 25 1PZ -0.03845 0.14282 0.00396 -0.05825 0.05391 26 6 C 1S 0.01059 -0.04801 -0.03310 -0.04107 0.04611 27 1PX 0.12796 -0.17913 -0.06584 0.10302 -0.08193 28 1PY -0.27209 0.16236 0.21251 0.05919 -0.08447 29 1PZ -0.01764 -0.09131 -0.10240 0.04508 -0.01960 30 7 C 1S 0.02458 0.02872 -0.07791 -0.00653 0.04391 31 1PX 0.28659 0.10846 -0.15779 -0.12185 -0.02605 32 1PY 0.06487 -0.10044 -0.03855 0.05880 0.11783 33 1PZ 0.11767 0.08702 -0.18285 -0.08081 0.07492 34 8 C 1S 0.02774 0.05373 -0.02175 0.08924 -0.05843 35 1PX -0.11915 0.07944 0.02063 0.07232 0.14870 36 1PY 0.04983 0.35212 -0.11331 -0.08451 0.02901 37 1PZ -0.06480 0.27608 -0.00858 -0.00067 0.21465 38 9 C 1S -0.00162 0.04564 0.04400 -0.04626 -0.00805 39 1PX 0.01795 -0.18595 -0.02095 -0.06422 -0.13068 40 1PY -0.16147 0.19003 0.10868 0.18228 -0.31300 41 1PZ 0.15008 -0.16344 -0.00468 -0.10075 -0.19560 42 10 H 1S 0.11864 0.11300 -0.19431 0.09812 0.13395 43 11 H 1S 0.05111 0.28631 -0.05484 -0.04180 -0.19690 44 12 H 1S 0.02995 -0.30705 0.05822 0.08035 -0.16102 45 13 H 1S 0.13703 -0.17911 -0.05154 -0.18174 0.11097 46 14 C 1S -0.00806 -0.01149 0.02048 -0.03595 0.02598 47 1PX -0.20066 0.08111 0.00467 0.29585 0.23046 48 1PY 0.20160 -0.20170 -0.24704 0.21327 0.16059 49 1PZ -0.11684 0.00767 -0.10492 0.20593 0.20225 50 15 H 1S 0.18195 -0.07464 0.01973 -0.23976 -0.20809 51 16 H 1S 0.04625 -0.10210 -0.17290 0.23809 0.22667 52 17 C 1S -0.00955 0.01146 -0.00635 0.03471 0.03104 53 1PX -0.26275 -0.11220 0.19408 0.02286 0.02241 54 1PY 0.07597 -0.02650 -0.07421 0.50511 -0.22503 55 1PZ -0.14351 -0.03224 0.02705 0.10729 0.00594 56 18 H 1S 0.18068 0.04709 -0.13343 0.25353 -0.13948 57 19 H 1S 0.05184 0.04936 -0.01131 -0.33562 0.15499 21 22 23 24 25 O O O O O Eigenvalues -- -0.47359 -0.45719 -0.44428 -0.43760 -0.42663 1 1 S 1S -0.00034 -0.02417 -0.00771 0.01853 0.01463 2 1PX -0.08393 0.00689 -0.01351 -0.00766 0.05706 3 1PY 0.08773 -0.05939 -0.01147 0.02805 0.05108 4 1PZ 0.26138 0.01895 -0.00829 -0.01235 0.00145 5 1D 0 0.03519 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0.839669 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.841807 Mulliken charges: 1 1 S 1.189853 2 O -0.624145 3 O -0.628678 4 C 0.003108 5 C -0.349642 6 C 0.099435 7 C -0.008053 8 C 0.122831 9 C -0.353762 10 H 0.146564 11 H 0.171403 12 H 0.145135 13 H 0.172580 14 C -0.400767 15 H 0.161898 16 H 0.161324 17 C -0.327606 18 H 0.160331 19 H 0.158193 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.189853 2 O -0.624145 3 O -0.628678 4 C 0.149671 5 C -0.178239 6 C 0.099435 7 C -0.008053 8 C 0.267966 9 C -0.181182 14 C -0.077545 17 C -0.009082 APT charges: 1 1 S 1.275770 2 O -0.566509 3 O -0.762016 4 C 0.309430 5 C -0.612299 6 C 0.219143 7 C -0.023487 8 C 0.339003 9 C -0.744453 10 H 0.163262 11 H 0.185959 12 H 0.145211 13 H 0.217041 14 C -0.519288 15 H 0.170385 16 H 0.218236 17 C -0.397967 18 H 0.166716 19 H 0.215835 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.275770 2 O -0.566509 3 O -0.762016 4 C 0.472692 5 C -0.426339 6 C 0.219143 7 C -0.023487 8 C 0.484214 9 C -0.527412 14 C -0.130667 17 C -0.015416 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4723 Y= 0.3400 Z= 0.0820 Tot= 2.4969 N-N= 3.477624709457D+02 E-N=-6.237525657089D+02 KE=-3.449013187343D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170738 -0.928016 2 O -1.109365 -1.039640 3 O -1.070095 -0.910588 4 O -1.018430 -1.022804 5 O -0.994987 -1.003382 6 O -0.902398 -0.909157 7 O -0.850852 -0.862410 8 O -0.774917 -0.775789 9 O -0.749834 -0.639439 10 O -0.719562 -0.713603 11 O -0.636352 -0.628317 12 O -0.612123 -0.580062 13 O -0.603502 -0.608307 14 O -0.586160 -0.493940 15 O -0.547639 -0.401849 16 O -0.543861 -0.468375 17 O -0.528226 -0.520669 18 O -0.521180 -0.435113 19 O -0.514935 -0.520548 20 O -0.494119 -0.478171 21 O -0.473591 -0.384976 22 O -0.457187 -0.441298 23 O -0.444285 -0.383640 24 O -0.437597 -0.394311 25 O -0.426626 -0.333394 26 O -0.405890 -0.387268 27 O -0.375552 -0.363664 28 O -0.350533 -0.278898 29 O -0.314146 -0.337439 30 V -0.032860 -0.297195 31 V -0.015023 -0.161480 32 V 0.014977 -0.156357 33 V 0.024360 -0.268680 34 V 0.047545 -0.207679 35 V 0.079104 -0.202477 36 V 0.097069 -0.079983 37 V 0.130783 -0.220406 38 V 0.134653 -0.223530 39 V 0.148246 -0.239208 40 V 0.163239 -0.183421 41 V 0.169338 -0.213327 42 V 0.184622 -0.243096 43 V 0.193212 -0.210258 44 V 0.202725 -0.185520 45 V 0.207500 -0.241327 46 V 0.209045 -0.240918 47 V 0.211134 -0.227793 48 V 0.215971 -0.239418 49 V 0.219401 -0.240665 50 V 0.221915 -0.234889 51 V 0.226230 -0.247094 52 V 0.233680 -0.249047 53 V 0.269972 -0.070477 54 V 0.280102 -0.125985 55 V 0.285787 -0.105894 56 V 0.291396 -0.109244 57 V 0.322460 -0.042689 Total kinetic energy from orbitals=-3.449013187343D+01 Exact polarizability: 120.746 11.407 119.324 18.432 3.484 76.840 Approx polarizability: 95.255 15.569 98.084 20.923 3.371 65.967 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 --- -453.4428 -1.4530 -1.0442 -0.2366 0.2721 0.4322 Low frequencies --- 1.1750 57.3948 91.8881 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2419790 41.3853083 34.4217383 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 -- -453.4428 57.3948 91.8881 Red. masses -- 9.1978 3.7856 7.4140 Frc consts -- 1.1142 0.0073 0.0369 IR Inten -- 35.5209 0.1065 6.8367 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 0.04 0.11 0.02 0.05 0.04 -0.11 -0.01 0.00 2 8 -0.27 -0.16 0.27 0.00 0.09 -0.04 0.06 -0.16 0.13 3 8 -0.02 -0.04 0.02 0.01 -0.01 0.08 -0.09 0.41 -0.20 4 6 0.00 -0.08 -0.01 -0.03 -0.06 -0.01 -0.06 -0.15 0.10 5 6 0.20 -0.01 -0.32 -0.04 -0.04 0.03 0.03 -0.11 0.11 6 6 0.01 0.02 -0.02 0.02 -0.01 -0.06 0.10 -0.02 0.01 7 6 0.01 0.03 -0.04 -0.04 -0.03 0.04 0.04 0.01 -0.01 8 6 0.35 0.17 -0.37 0.02 -0.01 -0.08 -0.03 -0.05 0.01 9 6 0.07 0.05 0.04 0.02 -0.04 -0.08 -0.10 -0.11 0.06 10 1 -0.19 0.05 0.16 -0.06 -0.08 0.02 -0.10 -0.20 0.13 11 1 0.11 -0.04 -0.14 -0.07 -0.05 0.09 0.06 -0.15 0.15 12 1 0.28 0.10 -0.24 0.05 0.03 -0.14 -0.07 -0.03 0.00 13 1 -0.24 -0.03 0.12 0.06 -0.05 -0.14 -0.18 -0.14 0.07 14 6 -0.01 0.01 0.02 0.14 0.02 -0.25 0.25 0.04 -0.13 15 1 -0.05 0.00 0.08 0.20 0.03 -0.35 0.33 0.12 -0.24 16 1 0.01 0.01 -0.01 0.18 0.04 -0.32 0.32 0.02 -0.13 17 6 0.00 -0.02 0.02 -0.16 -0.07 0.27 0.06 0.09 -0.06 18 1 -0.08 -0.05 0.14 -0.22 -0.09 0.40 0.11 0.13 -0.07 19 1 0.04 -0.02 -0.03 -0.21 -0.08 0.34 0.01 0.12 -0.08 4 5 6 A A A Frequencies -- 145.7853 175.8212 223.0016 Red. masses -- 6.3133 10.7371 5.6729 Frc consts -- 0.0791 0.1956 0.1662 IR Inten -- 4.2275 6.3230 16.4874 Atom AN X Y Z X Y Z X Y Z 1 16 0.14 -0.10 -0.02 -0.13 -0.07 -0.12 0.04 0.11 0.05 2 8 0.23 -0.17 0.06 0.03 -0.16 -0.14 -0.06 0.16 0.08 3 8 0.09 0.22 0.04 -0.34 0.12 0.55 0.06 0.06 0.05 4 6 -0.07 0.01 -0.09 0.20 0.02 -0.14 0.10 -0.05 -0.13 5 6 0.01 0.01 -0.14 0.11 0.02 -0.10 0.19 -0.08 -0.29 6 6 -0.04 0.03 -0.05 0.06 0.03 0.00 0.04 -0.09 -0.09 7 6 -0.06 0.04 -0.05 0.04 0.02 0.03 -0.10 -0.08 0.03 8 6 -0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 -0.11 0.16 9 6 -0.13 0.02 -0.05 0.14 0.01 -0.06 -0.12 -0.06 0.10 10 1 -0.08 0.00 -0.08 0.33 0.04 -0.25 0.19 -0.02 -0.21 11 1 0.07 0.01 -0.19 0.16 0.02 -0.15 0.23 -0.07 -0.35 12 1 -0.06 0.05 -0.13 -0.10 -0.03 0.11 -0.21 -0.13 0.20 13 1 -0.19 0.01 -0.01 0.19 0.02 -0.09 -0.21 -0.07 0.20 14 6 -0.15 0.01 0.17 0.10 0.05 0.01 0.05 -0.07 0.00 15 1 -0.23 0.01 0.30 0.08 0.08 0.06 -0.06 -0.05 0.19 16 1 -0.16 -0.01 0.23 0.16 0.04 -0.02 0.18 -0.07 -0.11 17 6 -0.19 0.03 0.18 0.05 0.07 0.01 -0.06 -0.01 -0.06 18 1 -0.24 0.02 0.33 0.09 0.10 -0.01 0.06 0.06 -0.22 19 1 -0.26 0.03 0.25 0.00 0.08 0.02 -0.14 -0.01 0.01 7 8 9 A A A Frequencies -- 261.7408 307.3456 329.2959 Red. masses -- 4.4656 12.7315 2.6948 Frc consts -- 0.1802 0.7086 0.1722 IR Inten -- 0.1909 57.4587 7.5232 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 2 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 3 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 4 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 5 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 6 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 7 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 8 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 9 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 10 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 11 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 12 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 13 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 14 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 15 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 16 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.18 17 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 18 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 19 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 10 11 12 A A A Frequencies -- 340.1216 402.0453 429.1169 Red. masses -- 11.7618 2.5724 3.0365 Frc consts -- 0.8017 0.2450 0.3294 IR Inten -- 81.9837 0.1833 7.8614 Atom AN X Y Z X Y Z X Y Z 1 16 -0.19 -0.09 0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 2 8 0.13 0.00 -0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 3 8 -0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 -0.01 4 6 -0.03 0.09 0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 5 6 0.13 0.06 -0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 6 6 0.15 0.03 -0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 7 6 0.16 0.00 -0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 8 6 -0.01 -0.08 0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 9 6 0.02 0.07 -0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 10 1 -0.17 0.11 0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 11 1 0.12 0.09 -0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 12 1 -0.02 -0.11 0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 13 1 0.04 0.10 0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 14 6 -0.03 -0.03 0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 15 1 -0.09 -0.06 0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 16 1 -0.13 -0.04 0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 17 6 0.02 0.05 0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 18 1 0.12 0.13 0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 19 1 -0.19 0.04 0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 13 14 15 A A A Frequencies -- 454.9097 492.4371 550.1913 Red. masses -- 2.7984 3.6326 3.5546 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3063 3.6314 2.4751 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.01 2 8 0.01 0.00 -0.04 0.02 -0.02 0.03 -0.04 0.02 0.10 3 8 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.01 0.00 4 6 0.17 0.06 -0.02 0.04 0.01 0.15 -0.11 0.11 -0.12 5 6 -0.03 0.03 0.09 0.17 0.01 0.08 0.05 0.20 0.06 6 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 0.08 -0.04 0.04 7 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 0.09 -0.06 0.03 8 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 -0.09 -0.18 -0.11 9 6 -0.13 0.12 0.10 0.02 0.14 -0.12 -0.10 0.07 -0.14 10 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 -0.14 -0.05 -0.08 11 1 -0.10 0.09 0.01 0.14 0.03 0.06 0.04 0.19 0.08 12 1 0.16 -0.03 0.00 -0.14 0.10 0.03 -0.12 -0.18 -0.07 13 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 0.15 -0.02 14 6 0.08 -0.08 0.01 0.02 -0.16 0.00 0.07 -0.06 0.03 15 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 -0.11 -0.11 0.33 16 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 0.26 -0.01 -0.26 17 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 0.10 -0.03 0.04 18 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 -0.07 -0.09 0.40 19 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 0.27 0.06 -0.32 16 17 18 A A A Frequencies -- 599.2460 604.6240 721.5801 Red. masses -- 1.1494 1.4050 3.4745 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5006 4.0201 4.1181 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.01 0.02 0.02 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.04 -0.01 -0.02 0.04 -0.03 0.04 0.00 0.00 0.07 5 6 -0.04 0.00 0.06 -0.02 -0.06 0.00 0.03 -0.05 -0.06 6 6 0.02 0.00 -0.04 0.02 0.02 -0.08 -0.18 -0.03 0.26 7 6 -0.01 -0.01 0.00 0.02 0.04 -0.09 0.16 0.05 -0.26 8 6 0.04 0.02 -0.03 -0.01 0.03 0.06 -0.05 -0.05 0.01 9 6 -0.03 0.00 0.02 0.05 -0.03 0.03 0.03 0.04 -0.05 10 1 0.09 -0.02 -0.07 0.01 0.02 0.06 -0.04 0.00 0.10 11 1 -0.12 0.00 0.14 -0.08 -0.06 0.08 0.23 -0.03 -0.33 12 1 0.08 0.03 -0.06 -0.10 -0.02 0.16 -0.25 -0.17 0.26 13 1 -0.11 -0.02 0.07 0.03 -0.05 -0.01 0.06 0.04 -0.08 14 6 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.03 -0.03 15 1 -0.31 -0.08 0.51 -0.22 -0.04 0.30 -0.04 0.01 0.02 16 1 0.30 0.08 -0.45 0.12 0.06 -0.24 0.21 0.10 -0.39 17 6 -0.01 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 0.04 18 1 0.16 0.08 -0.30 -0.32 -0.12 0.54 0.07 0.03 -0.03 19 1 -0.18 -0.06 0.30 0.22 0.11 -0.47 -0.21 -0.08 0.41 19 20 21 A A A Frequencies -- 783.7372 824.2760 840.9447 Red. masses -- 1.3365 5.2220 3.0407 Frc consts -- 0.4837 2.0904 1.2670 IR Inten -- 115.6974 0.1223 1.2000 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 2 8 0.03 0.07 0.06 0.00 0.01 0.02 -0.01 -0.01 0.00 3 8 -0.05 -0.01 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 4 6 -0.03 0.01 0.04 0.19 -0.01 0.24 -0.06 0.02 -0.04 5 6 0.00 -0.02 0.01 -0.06 -0.21 -0.02 -0.12 -0.06 -0.09 6 6 0.01 0.01 -0.02 -0.04 0.04 -0.15 -0.02 -0.15 -0.03 7 6 0.01 -0.01 -0.02 0.04 -0.08 0.15 0.09 0.11 0.05 8 6 0.02 0.01 0.01 -0.09 -0.10 -0.14 -0.04 0.18 0.03 9 6 -0.06 -0.02 0.03 -0.11 0.27 -0.13 -0.05 0.02 0.01 10 1 0.32 -0.04 -0.28 0.27 -0.14 0.14 0.07 0.14 -0.16 11 1 0.31 -0.01 -0.36 -0.03 -0.12 -0.25 -0.31 0.02 -0.04 12 1 0.40 0.14 -0.34 -0.16 -0.19 0.04 -0.21 0.22 0.02 13 1 0.41 0.04 -0.31 -0.25 0.16 -0.19 0.14 -0.01 -0.29 14 6 0.00 0.01 0.00 -0.09 0.08 -0.04 0.04 -0.18 -0.01 15 1 -0.04 -0.01 0.05 -0.11 0.30 0.06 0.06 0.08 0.05 16 1 -0.01 0.02 -0.02 0.02 -0.02 0.13 0.33 -0.33 0.12 17 6 0.00 0.00 -0.01 0.14 -0.02 0.06 0.13 0.07 0.09 18 1 -0.02 0.00 0.06 0.29 0.12 0.08 -0.01 -0.10 -0.02 19 1 -0.01 0.01 -0.02 0.08 0.07 -0.06 0.40 -0.10 0.21 22 23 24 A A A Frequencies -- 863.5725 920.2051 945.9383 Red. masses -- 2.6211 1.4091 1.5571 Frc consts -- 1.1517 0.7030 0.8209 IR Inten -- 4.6648 4.4334 7.6741 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 2 8 0.11 0.18 0.10 0.02 0.04 0.01 0.01 0.01 0.00 3 8 -0.14 -0.03 -0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 4 6 0.05 0.01 -0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 5 6 -0.02 -0.02 -0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 6 6 -0.01 -0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 7 6 0.00 0.02 0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 8 6 0.01 0.04 0.01 -0.03 0.00 0.02 0.01 0.14 0.02 9 6 0.09 -0.02 -0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 10 1 -0.34 0.07 0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 11 1 0.05 0.01 -0.18 -0.47 -0.01 0.55 0.16 0.01 -0.05 12 1 0.04 0.12 -0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 13 1 -0.62 -0.09 0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 14 6 0.00 -0.03 -0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 15 1 0.02 0.04 -0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 16 1 0.05 -0.06 0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 17 6 0.01 0.02 0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 18 1 -0.02 -0.02 -0.05 0.09 0.06 0.08 0.44 0.33 0.29 19 1 0.07 -0.02 0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 25 26 27 A A A Frequencies -- 950.0951 981.7979 988.0835 Red. masses -- 1.5577 1.6255 1.5651 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4861 13.3497 44.1799 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 -0.01 0.03 0.00 0.01 0.00 0.00 2 8 -0.01 -0.02 -0.01 -0.05 -0.07 -0.01 0.02 0.03 0.00 3 8 0.02 0.00 0.01 0.07 0.01 0.02 -0.03 -0.01 -0.01 4 6 0.05 -0.02 -0.01 0.09 0.01 -0.07 0.08 -0.01 -0.08 5 6 0.09 0.07 0.07 -0.09 -0.01 0.04 -0.05 0.00 0.04 6 6 -0.04 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 7 6 0.00 0.01 -0.01 0.02 0.01 -0.01 -0.02 -0.01 0.02 8 6 -0.01 -0.02 0.02 -0.08 0.02 0.05 0.09 0.00 -0.06 9 6 -0.01 -0.03 0.02 0.00 0.00 -0.01 -0.09 -0.01 0.07 10 1 -0.16 -0.15 0.19 -0.39 0.10 0.36 -0.35 0.03 0.31 11 1 0.19 0.03 0.00 0.20 0.04 -0.41 0.20 0.01 -0.28 12 1 0.14 0.03 -0.12 0.35 0.21 -0.41 -0.37 -0.20 0.41 13 1 0.05 -0.03 -0.03 -0.09 -0.03 0.00 0.36 0.04 -0.25 14 6 -0.12 -0.04 -0.08 0.04 0.01 0.01 0.02 0.01 0.00 15 1 -0.07 0.65 0.07 -0.03 -0.20 0.06 -0.03 -0.09 0.05 16 1 0.42 -0.31 0.19 -0.12 0.06 -0.01 -0.10 0.03 0.04 17 6 -0.02 0.04 0.00 0.03 -0.03 0.00 -0.02 0.03 0.00 18 1 -0.14 -0.10 -0.06 0.08 0.06 0.15 -0.09 -0.07 -0.14 19 1 0.12 -0.06 0.07 -0.08 0.03 -0.01 0.12 -0.04 0.01 28 29 30 A A A Frequencies -- 1026.0057 1039.1559 1137.3041 Red. masses -- 1.3821 1.3604 1.5414 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1477 115.9460 13.2740 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 6 6 0.03 0.01 -0.05 -0.01 0.00 0.01 0.03 0.03 0.02 7 6 -0.01 -0.01 0.02 -0.02 -0.01 0.05 0.00 -0.02 0.00 8 6 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.05 0.05 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 10 1 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.10 -0.14 -0.06 11 1 0.06 0.00 -0.08 -0.02 0.00 0.03 0.42 -0.39 0.29 12 1 -0.03 0.00 0.01 -0.06 -0.01 0.03 0.48 -0.25 0.33 13 1 0.01 0.00 -0.01 0.01 0.01 0.01 0.07 0.22 0.16 14 6 -0.08 -0.02 0.14 0.02 0.01 -0.04 -0.01 -0.02 -0.01 15 1 0.34 0.08 -0.55 -0.11 -0.03 0.17 -0.01 0.02 0.01 16 1 0.33 0.11 -0.56 -0.11 -0.03 0.18 0.07 -0.06 0.03 17 6 0.02 0.01 -0.05 0.07 0.03 -0.14 0.00 0.01 0.00 18 1 -0.10 -0.04 0.18 -0.30 -0.13 0.57 0.00 0.00 0.01 19 1 -0.09 -0.04 0.18 -0.30 -0.13 0.58 0.04 -0.02 0.02 31 32 33 A A A Frequencies -- 1146.7214 1160.5824 1182.5692 Red. masses -- 1.4846 11.1993 1.0784 Frc consts -- 1.1502 8.8877 0.8885 IR Inten -- 40.8345 201.0152 2.6792 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 2 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 3 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 4 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 5 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 6 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 7 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 8 6 -0.01 -0.07 -0.05 -0.09 0.00 0.05 -0.02 -0.01 -0.02 9 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 10 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 11 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 12 1 -0.30 0.16 -0.28 0.33 -0.07 0.00 0.15 -0.14 0.11 13 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 14 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 15 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 16 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 17 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 18 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 19 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 34 35 36 A A A Frequencies -- 1244.5160 1305.5606 1328.9157 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2954 IR Inten -- 0.3006 15.3301 17.5490 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.02 0.00 0.01 0.05 0.00 -0.02 -0.01 -0.03 5 6 -0.02 -0.02 -0.01 -0.07 0.01 -0.05 -0.02 -0.04 0.00 6 6 0.08 0.04 0.05 0.02 0.04 0.02 0.07 0.01 0.04 7 6 -0.03 0.12 0.02 0.01 0.06 0.01 0.04 -0.07 0.01 8 6 -0.01 -0.03 -0.02 0.05 -0.08 0.03 0.01 0.02 0.03 9 6 0.00 -0.02 -0.01 0.02 0.04 0.04 0.00 0.04 -0.01 10 1 -0.01 -0.05 0.00 -0.02 -0.43 0.02 -0.03 -0.01 -0.03 11 1 -0.47 0.33 -0.39 0.11 -0.12 0.10 -0.12 0.05 -0.10 12 1 0.43 -0.35 0.32 -0.11 0.07 -0.12 -0.10 0.11 -0.07 13 1 0.02 -0.01 0.02 -0.21 -0.21 -0.32 -0.03 0.01 -0.03 14 6 -0.02 -0.03 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.00 15 1 0.00 0.10 0.02 0.00 -0.34 -0.06 0.02 0.50 0.10 16 1 0.11 -0.09 0.05 0.33 -0.20 0.17 -0.32 0.18 -0.17 17 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 0.02 0.01 0.02 18 1 0.07 0.06 0.05 -0.18 -0.19 -0.13 -0.33 -0.35 -0.25 19 1 -0.14 0.05 -0.05 -0.32 0.18 -0.13 -0.36 0.22 -0.14 37 38 39 A A A Frequencies -- 1344.2645 1371.2656 1435.2475 Red. masses -- 1.3859 2.4109 4.2102 Frc consts -- 1.4755 2.6710 5.1098 IR Inten -- 5.1472 31.9766 6.5422 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.04 0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 5 6 0.06 0.00 0.04 0.03 0.06 0.01 0.19 -0.13 0.17 6 6 -0.06 0.01 -0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 7 6 0.04 -0.06 0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 8 6 -0.04 0.07 -0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 9 6 -0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 10 1 0.02 0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 11 1 -0.09 0.10 -0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 12 1 0.12 -0.06 0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 13 1 0.15 0.15 0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 14 6 -0.02 0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 15 1 -0.03 -0.45 -0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 16 1 0.32 -0.15 0.17 -0.39 0.19 -0.19 0.01 0.00 0.01 17 6 0.05 0.02 0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 18 1 -0.27 -0.31 -0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 19 1 -0.31 0.21 -0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1499.9917 1604.9338 1763.8550 Red. masses -- 10.2218 8.7247 9.9427 Frc consts -- 13.5506 13.2409 18.2255 IR Inten -- 258.6165 48.8121 7.7382 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 2 8 -0.08 -0.08 0.02 0.01 0.00 0.00 0.01 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.04 0.52 0.01 -0.11 0.39 -0.17 0.01 -0.02 0.00 5 6 0.11 -0.29 0.03 0.18 -0.34 0.19 0.05 -0.02 0.04 6 6 0.00 0.04 0.03 -0.03 -0.03 -0.02 -0.27 0.57 -0.07 7 6 -0.03 0.01 0.00 -0.01 -0.04 -0.01 -0.26 -0.10 -0.16 8 6 0.28 0.02 0.22 -0.26 0.06 -0.29 0.00 -0.02 0.00 9 6 -0.29 -0.28 -0.39 0.23 -0.04 0.31 0.02 0.01 0.02 10 1 -0.06 0.09 0.05 -0.12 -0.30 -0.09 0.00 0.01 0.03 11 1 -0.02 -0.20 0.17 -0.12 -0.08 -0.08 -0.09 0.08 -0.06 12 1 0.12 0.01 0.23 0.04 -0.18 -0.02 -0.06 0.00 -0.04 13 1 -0.10 0.01 0.01 -0.09 -0.28 -0.18 0.00 -0.01 0.01 14 6 -0.02 -0.01 -0.02 -0.04 0.06 -0.01 0.23 -0.43 0.06 15 1 -0.01 0.05 -0.02 -0.05 -0.03 -0.03 0.22 -0.01 0.13 16 1 0.02 -0.03 0.03 0.03 0.02 0.02 -0.08 -0.23 -0.09 17 6 -0.03 0.00 -0.02 0.06 0.00 0.03 0.21 0.03 0.11 18 1 0.02 0.04 0.02 0.02 -0.05 -0.02 0.07 -0.10 0.02 19 1 0.00 -0.02 0.01 0.00 0.03 0.01 0.07 0.09 0.05 43 44 45 A A A Frequencies -- 1768.2092 2723.4207 2729.5744 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0622 4.7830 4.8046 IR Inten -- 6.9994 37.1152 41.5685 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 8 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 11 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 12 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 13 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 14 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 15 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 16 1 -0.08 -0.09 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 17 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 18 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 19 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 46 47 48 A A A Frequencies -- 2736.1437 2739.2843 2750.0917 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7824 IR Inten -- 101.5979 34.8458 135.0772 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 5 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 11 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 12 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 13 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 14 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 15 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 16 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.10 -0.03 -0.01 0.01 0.00 0.01 -0.01 0.00 19 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2769.2518 2780.3008 2790.1365 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.4912 217.5239 151.8296 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 10 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 11 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 12 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 13 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 14 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 15 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 16 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 17 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 18 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 19 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1157.662431915.499372101.07557 X 0.99861 -0.02360 0.04717 Y 0.02258 0.99950 0.02198 Z -0.04767 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04122 Rotational constants (GHZ): 1.55895 0.94218 0.85896 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43268 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.21 209.75 252.97 320.85 (Kelvin) 376.59 442.20 473.78 489.36 578.45 617.40 654.51 708.51 791.60 862.18 869.92 1038.19 1127.62 1185.95 1209.93 1242.49 1323.97 1360.99 1366.97 1412.59 1421.63 1476.19 1495.11 1636.32 1649.87 1669.82 1701.45 1790.58 1878.41 1912.01 1934.09 1972.94 2065.00 2158.15 2309.14 2537.79 2544.06 3918.39 3927.24 3936.70 3941.21 3956.76 3984.33 4000.23 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095629 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.719 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.531 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103205D-43 -43.986297 -101.282193 Total V=0 0.273655D+17 16.437204 37.848060 Vib (Bot) 0.156023D-57 -57.806811 -133.105101 Vib (Bot) 1 0.359900D+01 0.556182 1.280657 Vib (Bot) 2 0.223682D+01 0.349630 0.805053 Vib (Bot) 3 0.139254D+01 0.143809 0.331132 Vib (Bot) 4 0.114399D+01 0.058421 0.134520 Vib (Bot) 5 0.885884D+00 -0.052623 -0.121170 Vib (Bot) 6 0.741440D+00 -0.129924 -0.299162 Vib (Bot) 7 0.616190D+00 -0.210285 -0.484200 Vib (Bot) 8 0.567657D+00 -0.245914 -0.566238 Vib (Bot) 9 0.545895D+00 -0.262891 -0.605328 Vib (Bot) 10 0.442660D+00 -0.353930 -0.814954 Vib (Bot) 11 0.406320D+00 -0.391132 -0.900615 Vib (Bot) 12 0.375464D+00 -0.425432 -0.979593 Vib (Bot) 13 0.335988D+00 -0.473676 -1.090679 Vib (Bot) 14 0.285180D+00 -0.544880 -1.254634 Vib (Bot) 15 0.249373D+00 -0.603151 -1.388807 Vib (Bot) 16 0.245788D+00 -0.609440 -1.403287 Vib (V=0) 0.413705D+03 2.616690 6.025152 Vib (V=0) 1 0.413357D+01 0.616325 1.419142 Vib (V=0) 2 0.279202D+01 0.445918 1.026764 Vib (V=0) 3 0.197959D+01 0.296575 0.682888 Vib (V=0) 4 0.174848D+01 0.242661 0.558748 Vib (V=0) 5 0.151725D+01 0.181056 0.416897 Vib (V=0) 6 0.139428D+01 0.144349 0.332376 Vib (V=0) 7 0.129353D+01 0.111777 0.257375 Vib (V=0) 8 0.125646D+01 0.099149 0.228300 Vib (V=0) 9 0.124027D+01 0.093517 0.215330 Vib (V=0) 10 0.116779D+01 0.067366 0.155116 Vib (V=0) 11 0.114428D+01 0.058532 0.134775 Vib (V=0) 12 0.112528D+01 0.051260 0.118031 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072889 Vib (V=0) 15 0.105874D+01 0.024788 0.057076 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772679D+06 5.887999 13.557619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000002336 0.000011225 -0.000018170 2 8 0.000004580 -0.000011852 0.000001460 3 8 -0.000002829 0.000000489 0.000007641 4 6 0.000001529 -0.000017062 0.000009063 5 6 0.000005401 0.000012341 0.000000726 6 6 -0.000003653 -0.000000052 -0.000006012 7 6 0.000007018 -0.000001330 0.000007450 8 6 -0.000013138 -0.000002831 0.000000098 9 6 -0.000000956 0.000003796 0.000000582 10 1 0.000001022 -0.000000842 -0.000000233 11 1 -0.000001419 0.000002292 0.000002584 12 1 0.000001153 0.000003538 -0.000000629 13 1 0.000002573 -0.000000274 -0.000001462 14 6 0.000000626 -0.000000280 -0.000000367 15 1 -0.000000163 0.000000073 -0.000000083 16 1 0.000000092 0.000000187 -0.000000054 17 6 0.000000553 0.000000615 -0.000002329 18 1 -0.000000010 -0.000000030 -0.000000234 19 1 -0.000000043 -0.000000005 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018170 RMS 0.000005376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017454 RMS 0.000004746 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 --- -0.06421 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06073 0.07775 0.07987 0.08516 0.08589 Eigenvalues --- 0.09250 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22904 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28709 0.36839 0.37731 0.39064 0.45016 Eigenvalues --- 0.49934 0.53990 0.61816 0.75673 0.76880 Eigenvalues --- 0.83741 Eigenvectors required to have negative eigenvalues: R3 R1 D5 D13 D7 1 0.77737 -0.21977 -0.18902 0.18258 -0.16066 R5 R4 D37 R13 D26 1 0.15877 -0.15190 0.14974 -0.14618 -0.14247 Angle between quadratic step and forces= 64.23 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016312 RMS(Int)= 0.00000002 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 2.78068 0.00000 0.00000 0.00005 0.00005 2.78073 R2 2.70170 0.00000 0.00000 0.00001 0.00001 2.70171 R3 3.67315 0.00001 0.00000 -0.00010 -0.00010 3.67305 R4 2.62296 0.00001 0.00000 0.00004 0.00004 2.62300 R5 2.66845 0.00000 0.00000 -0.00002 -0.00002 2.66843 R6 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R7 2.79269 0.00001 0.00000 0.00001 0.00001 2.79270 R8 2.06303 0.00000 0.00000 0.00000 0.00000 2.06304 R9 2.81185 0.00000 0.00000 -0.00001 -0.00001 2.81185 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.81292 0.00000 0.00000 -0.00001 -0.00001 2.81291 R12 2.53198 0.00000 0.00000 0.00000 0.00000 2.53199 R13 2.62392 0.00000 0.00000 0.00002 0.00002 2.62393 R14 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R15 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R19 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 A1 2.24489 0.00000 0.00000 -0.00003 -0.00003 2.24486 A2 2.08078 0.00000 0.00000 -0.00001 -0.00001 2.08077 A3 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A4 2.10143 0.00000 0.00000 -0.00001 -0.00001 2.10142 A5 2.08280 0.00000 0.00000 0.00001 0.00001 2.08281 A6 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09838 A7 2.09270 0.00000 0.00000 -0.00001 -0.00001 2.09269 A8 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A9 2.01073 0.00000 0.00000 -0.00001 -0.00001 2.01072 A10 2.11990 0.00000 0.00000 0.00000 0.00000 2.11991 A11 2.15254 0.00000 0.00000 0.00001 0.00001 2.15254 A12 2.01235 0.00000 0.00000 0.00003 0.00003 2.01237 A13 2.16492 0.00000 0.00000 -0.00001 -0.00001 2.16491 A14 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A15 1.58666 -0.00001 0.00000 0.00006 0.00006 1.58672 A16 1.70030 0.00001 0.00000 -0.00005 -0.00005 1.70025 A17 1.66695 0.00000 0.00000 -0.00005 -0.00005 1.66690 A18 2.08770 0.00000 0.00000 0.00001 0.00001 2.08770 A19 2.04569 0.00001 0.00000 0.00000 0.00000 2.04569 A20 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A21 2.06052 0.00001 0.00000 0.00001 0.00001 2.06052 A22 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A23 2.11450 0.00000 0.00000 -0.00001 -0.00001 2.11449 A24 2.15853 0.00000 0.00000 0.00001 0.00001 2.15853 A25 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A26 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A27 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A28 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A29 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 D1 1.85574 -0.00002 0.00000 0.00013 0.00013 1.85587 D2 1.19727 -0.00002 0.00000 -0.00044 -0.00044 1.19683 D3 -0.89769 -0.00001 0.00000 -0.00045 -0.00045 -0.89814 D4 -3.03605 -0.00001 0.00000 -0.00044 -0.00044 -3.03648 D5 0.46923 0.00000 0.00000 0.00000 0.00000 0.46924 D6 -3.04721 0.00000 0.00000 -0.00005 -0.00005 -3.04726 D7 -2.80837 0.00000 0.00000 -0.00002 -0.00002 -2.80839 D8 -0.04162 0.00000 0.00000 -0.00008 -0.00008 -0.04170 D9 0.00404 0.00000 0.00000 0.00001 0.00001 0.00406 D10 2.98925 0.00000 0.00000 -0.00005 -0.00005 2.98920 D11 -3.00299 0.00000 0.00000 0.00004 0.00004 -3.00296 D12 -0.01779 0.00000 0.00000 -0.00003 -0.00003 -0.01782 D13 -0.41268 0.00000 0.00000 -0.00007 -0.00007 -0.41275 D14 2.72393 0.00000 0.00000 -0.00004 -0.00004 2.72388 D15 3.09141 0.00000 0.00000 -0.00001 -0.00001 3.09140 D16 -0.05517 0.00000 0.00000 0.00001 0.00001 -0.05515 D17 -0.07320 0.00000 0.00000 0.00011 0.00011 -0.07309 D18 3.05041 0.00000 0.00000 0.00020 0.00020 3.05061 D19 3.07348 0.00000 0.00000 0.00008 0.00008 3.07357 D20 -0.08610 0.00000 0.00000 0.00018 0.00018 -0.08592 D21 -3.13570 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D22 -0.00739 0.00000 0.00000 -0.00001 -0.00001 -0.00740 D23 0.00050 0.00000 0.00000 0.00002 0.00002 0.00051 D24 3.12881 0.00000 0.00000 0.00001 0.00001 3.12882 D25 -1.19425 -0.00001 0.00000 -0.00007 -0.00007 -1.19433 D26 0.53479 0.00000 0.00000 -0.00010 -0.00010 0.53469 D27 -2.88143 0.00000 0.00000 -0.00005 -0.00005 -2.88149 D28 1.96467 -0.00001 0.00000 -0.00016 -0.00016 1.96450 D29 -2.58948 0.00000 0.00000 -0.00019 -0.00019 -2.58967 D30 0.27749 0.00000 0.00000 -0.00014 -0.00014 0.27734 D31 -0.01136 0.00000 0.00000 -0.00004 -0.00004 -0.01140 D32 3.13334 0.00000 0.00000 -0.00003 -0.00003 3.13331 D33 3.11133 0.00000 0.00000 0.00006 0.00006 3.11138 D34 -0.02716 0.00000 0.00000 0.00007 0.00007 -0.02709 D35 1.15143 0.00000 0.00000 0.00008 0.00008 1.15151 D36 -1.83216 0.00000 0.00000 0.00015 0.00015 -1.83201 D37 -0.51193 0.00000 0.00000 0.00004 0.00004 -0.51189 D38 2.78767 0.00000 0.00000 0.00010 0.00010 2.78777 D39 2.91554 0.00000 0.00000 -0.00001 -0.00001 2.91553 D40 -0.06804 0.00000 0.00000 0.00006 0.00006 -0.06798 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000684 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-9.148358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4715 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4297 -DE/DX = 0.0 ! ! R3 R(2,8) 1.9437 -DE/DX = 0.0 ! ! R4 R(4,5) 1.388 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4121 -DE/DX = 0.0 ! ! R6 R(4,10) 1.092 -DE/DX = 0.0 ! ! R7 R(5,6) 1.4778 -DE/DX = 0.0 ! ! R8 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R9 R(6,7) 1.488 -DE/DX = 0.0 ! ! R10 R(6,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4885 -DE/DX = 0.0 ! ! R12 R(7,17) 1.3399 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3885 -DE/DX = 0.0 ! ! R14 R(8,12) 1.0915 -DE/DX = 0.0 ! ! R15 R(9,13) 1.0854 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.0812 -DE/DX = 0.0 ! ! R19 R(17,19) 1.0808 -DE/DX = 0.0 ! ! A1 A(2,1,3) 128.623 -DE/DX = 0.0 ! ! A2 A(1,2,8) 119.22 -DE/DX = 0.0 ! ! A3 A(5,4,9) 119.806 -DE/DX = 0.0 ! ! A4 A(5,4,10) 120.4029 -DE/DX = 0.0 ! ! A5 A(9,4,10) 119.3358 -DE/DX = 0.0 ! ! A6 A(4,5,6) 120.2286 -DE/DX = 0.0 ! ! A7 A(4,5,11) 119.9028 -DE/DX = 0.0 ! ! A8 A(6,5,11) 116.4877 -DE/DX = 0.0 ! ! A9 A(5,6,7) 115.2066 -DE/DX = 0.0 ! ! A10 A(5,6,14) 121.4615 -DE/DX = 0.0 ! ! A11 A(7,6,14) 123.3312 -DE/DX = 0.0 ! ! A12 A(6,7,8) 115.2991 -DE/DX = 0.0 ! ! A13 A(6,7,17) 124.0407 -DE/DX = 0.0 ! ! A14 A(8,7,17) 120.6521 -DE/DX = 0.0 ! ! A15 A(2,8,7) 90.9088 -DE/DX = 0.0 ! ! A16 A(2,8,9) 97.42 -DE/DX = 0.0 ! ! A17 A(2,8,12) 95.5092 -DE/DX = 0.0 ! ! A18 A(7,8,9) 119.6161 -DE/DX = 0.0 ! ! A19 A(7,8,12) 117.2096 -DE/DX = 0.0 ! ! A20 A(9,8,12) 121.2126 -DE/DX = 0.0 ! ! A21 A(4,9,8) 118.059 -DE/DX = 0.0 ! ! A22 A(4,9,13) 120.1636 -DE/DX = 0.0 ! ! A23 A(8,9,13) 121.152 -DE/DX = 0.0 ! ! A24 A(6,14,15) 123.6746 -DE/DX = 0.0 ! ! A25 A(6,14,16) 123.4102 -DE/DX = 0.0 ! ! A26 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A27 A(7,17,18) 123.5169 -DE/DX = 0.0 ! ! A28 A(7,17,19) 123.4456 -DE/DX = 0.0 ! ! A29 A(18,17,19) 113.0373 -DE/DX = 0.0 ! ! D1 D(3,1,2,8) 106.326 -DE/DX = 0.0 ! ! D2 D(1,2,8,7) 68.5985 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) -51.4338 -DE/DX = 0.0 ! ! D4 D(1,2,8,12) -173.9526 -DE/DX = 0.0 ! ! D5 D(9,4,5,6) 26.8851 -DE/DX = 0.0 ! ! D6 D(9,4,5,11) -174.5921 -DE/DX = 0.0 ! ! D7 D(10,4,5,6) -160.9077 -DE/DX = 0.0 ! ! D8 D(10,4,5,11) -2.3849 -DE/DX = 0.0 ! ! D9 D(5,4,9,8) 0.2317 -DE/DX = 0.0 ! ! D10 D(5,4,9,13) 171.2713 -DE/DX = 0.0 ! ! D11 D(10,4,9,8) -172.0589 -DE/DX = 0.0 ! ! D12 D(10,4,9,13) -1.0193 -DE/DX = 0.0 ! ! D13 D(4,5,6,7) -23.6449 -DE/DX = 0.0 ! ! D14 D(4,5,6,14) 156.0696 -DE/DX = 0.0 ! ! D15 D(11,5,6,7) 177.1247 -DE/DX = 0.0 ! ! D16 D(11,5,6,14) -3.1608 -DE/DX = 0.0 ! ! D17 D(5,6,7,8) -4.1939 -DE/DX = 0.0 ! ! D18 D(5,6,7,17) 174.7755 -DE/DX = 0.0 ! ! D19 D(14,6,7,8) 176.0976 -DE/DX = 0.0 ! ! D20 D(14,6,7,17) -4.933 -DE/DX = 0.0 ! ! D21 D(5,6,14,15) -179.6623 -DE/DX = 0.0 ! ! D22 D(5,6,14,16) -0.4234 -DE/DX = 0.0 ! ! D23 D(7,6,14,15) 0.0285 -DE/DX = 0.0 ! ! D24 D(7,6,14,16) 179.2675 -DE/DX = 0.0 ! ! D25 D(6,7,8,2) -68.4256 -DE/DX = 0.0 ! ! D26 D(6,7,8,9) 30.6411 -DE/DX = 0.0 ! ! D27 D(6,7,8,12) -165.0939 -DE/DX = 0.0 ! ! D28 D(17,7,8,2) 112.5671 -DE/DX = 0.0 ! ! D29 D(17,7,8,9) -148.3662 -DE/DX = 0.0 ! ! D30 D(17,7,8,12) 15.8987 -DE/DX = 0.0 ! ! D31 D(6,7,17,18) -0.651 -DE/DX = 0.0 ! ! D32 D(6,7,17,19) 179.527 -DE/DX = 0.0 ! ! D33 D(8,7,17,18) 178.266 -DE/DX = 0.0 ! ! D34 D(8,7,17,19) -1.556 -DE/DX = 0.0 ! ! D35 D(2,8,9,4) 65.972 -DE/DX = 0.0 ! ! D36 D(2,8,9,13) -104.9748 -DE/DX = 0.0 ! ! D37 D(7,8,9,4) -29.3314 -DE/DX = 0.0 ! ! D38 D(7,8,9,13) 159.7218 -DE/DX = 0.0 ! ! D39 D(12,8,9,4) 167.0481 -DE/DX = 0.0 ! ! D40 D(12,8,9,13) -3.8986 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-145|Freq|RPM6|ZDO|C8H8O2S1|SJP115|13-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,1.4136620772,0.3739511612,-0.7630330925|O,0. 6616642294,-0.8221141921,-1.174324132|O,2.7709881174,0.4674106291,-0.3 238199214|C,0.5525171869,-0.4150857733,1.7311275632|C,0.2030534422,0.7 971200785,1.1523359658|C,-1.0442600075,0.9152437699,0.3686032321|C,-1. 5576472282,-0.3597270004,-0.2014278251|C,-0.6903077537,-1.5494140849,0 .0178852985|C,0.0976537748,-1.6231866652,1.1587850304|H,1.2772295709,- 0.4492622067,2.5472236098|H,0.6247269228,1.7267138652,1.5394786337|H,- 0.8964197777,-2.4353841409,-0.5854725311|H,0.4789348226,-2.5741007697, 1.5173407146|C,-1.6564648297,2.0969445432,0.2008887014|H,-2.5703354104 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 21:14:12 2018.