Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12396. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_ afterfreeze_TSopt_test1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S -2.06983 -0.27155 -0.27985 O -1.83324 -1.3964 -1.12491 O -1.77266 1.13246 -0.48184 C 1.97306 1.15112 -0.49746 C 0.78403 1.00742 0.34029 C 0.47761 -0.31948 0.87467 C 1.3934 -1.40926 0.54546 C 2.49269 -1.20667 -0.21772 C 2.79284 0.10617 -0.75415 H 2.17516 2.14385 -0.90073 H 1.1527 -2.39508 0.94273 H 3.17954 -2.01915 -0.45554 H 3.68541 0.21266 -1.36707 C -0.0804 2.05128 0.4994 H 0.02179 2.97722 -0.0531 H -0.86828 2.0828 1.24321 C -0.69779 -0.57493 1.53808 H -1.2488 0.19311 2.07058 H -0.94563 -1.57298 1.88009 Add virtual bond connecting atoms C14 and O3 Dist= 4.08D+00. Add virtual bond connecting atoms H16 and O3 Dist= 4.10D+00. Add virtual bond connecting atoms C17 and S1 Dist= 4.34D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4267 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4493 calculate D2E/DX2 analytically ! ! R3 R(1,17) 2.2977 calculate D2E/DX2 analytically ! ! R4 R(3,14) 2.1612 calculate D2E/DX2 analytically ! ! R5 R(3,16) 2.1672 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.4616 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3527 calculate D2E/DX2 analytically ! ! R8 R(4,10) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4629 calculate D2E/DX2 analytically ! ! R10 R(5,14) 1.3646 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.461 calculate D2E/DX2 analytically ! ! R12 R(6,17) 1.3737 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.3535 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.0898 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4496 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.0902 calculate D2E/DX2 analytically ! ! R17 R(9,13) 1.088 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0831 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.084 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0849 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.3359 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 105.3976 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 96.6467 calculate D2E/DX2 analytically ! ! A4 A(1,3,14) 120.6067 calculate D2E/DX2 analytically ! ! A5 A(1,3,16) 113.5432 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 121.7236 calculate D2E/DX2 analytically ! ! A7 A(5,4,10) 116.89 calculate D2E/DX2 analytically ! ! A8 A(9,4,10) 121.3844 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 117.9661 calculate D2E/DX2 analytically ! ! A10 A(4,5,14) 120.4607 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 121.2348 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 117.5771 calculate D2E/DX2 analytically ! ! A13 A(5,6,17) 121.6221 calculate D2E/DX2 analytically ! ! A14 A(7,6,17) 120.4278 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 121.634 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 117.0108 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 121.3552 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 120.8224 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 121.545 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 117.632 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 120.2581 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 121.9023 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 117.8381 calculate D2E/DX2 analytically ! ! A24 A(3,14,5) 96.7686 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 101.8724 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 122.3244 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 124.2411 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.1885 calculate D2E/DX2 analytically ! ! A29 A(1,17,6) 95.9866 calculate D2E/DX2 analytically ! ! A30 A(1,17,18) 89.5179 calculate D2E/DX2 analytically ! ! A31 A(1,17,19) 103.5753 calculate D2E/DX2 analytically ! ! A32 A(6,17,18) 122.6821 calculate D2E/DX2 analytically ! ! A33 A(6,17,19) 121.289 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.3894 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -102.7445 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,16) -134.4613 calculate D2E/DX2 analytically ! ! D3 D(17,1,3,14) 13.9756 calculate D2E/DX2 analytically ! ! D4 D(17,1,3,16) -17.7412 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,6) 71.1979 calculate D2E/DX2 analytically ! ! D6 D(2,1,17,18) -165.9771 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,19) -53.0332 calculate D2E/DX2 analytically ! ! D8 D(3,1,17,6) -63.8745 calculate D2E/DX2 analytically ! ! D9 D(3,1,17,18) 58.9505 calculate D2E/DX2 analytically ! ! D10 D(3,1,17,19) 171.8943 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,5) 39.9791 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 165.0918 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -1.5538 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,14) -174.957 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,6) 178.957 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,14) 5.5537 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,8) 1.2259 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,13) -179.2188 calculate D2E/DX2 analytically ! ! D19 D(10,4,9,8) -179.3078 calculate D2E/DX2 analytically ! ! D20 D(10,4,9,13) 0.2476 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 0.7047 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,17) -172.3099 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,7) 174.0542 calculate D2E/DX2 analytically ! ! D24 D(14,5,6,17) 1.0396 calculate D2E/DX2 analytically ! ! D25 D(4,5,14,3) 114.7832 calculate D2E/DX2 analytically ! ! D26 D(4,5,14,15) 6.1039 calculate D2E/DX2 analytically ! ! D27 D(4,5,14,16) -167.8046 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,3) -58.4016 calculate D2E/DX2 analytically ! ! D29 D(6,5,14,15) -167.0809 calculate D2E/DX2 analytically ! ! D30 D(6,5,14,16) 19.0106 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.4422 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,11) -179.5983 calculate D2E/DX2 analytically ! ! D33 D(17,6,7,8) 173.5442 calculate D2E/DX2 analytically ! ! D34 D(17,6,7,11) -6.4963 calculate D2E/DX2 analytically ! ! D35 D(5,6,17,1) 66.4494 calculate D2E/DX2 analytically ! ! D36 D(5,6,17,18) -26.8312 calculate D2E/DX2 analytically ! ! D37 D(5,6,17,19) 176.3208 calculate D2E/DX2 analytically ! ! D38 D(7,6,17,1) -106.3687 calculate D2E/DX2 analytically ! ! D39 D(7,6,17,18) 160.3506 calculate D2E/DX2 analytically ! ! D40 D(7,6,17,19) 3.5026 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -0.8216 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,12) 179.4789 calculate D2E/DX2 analytically ! ! D43 D(11,7,8,9) 179.2206 calculate D2E/DX2 analytically ! ! D44 D(11,7,8,12) -0.4788 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,4) -0.0174 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,13) -179.5904 calculate D2E/DX2 analytically ! ! D47 D(12,8,9,4) 179.6935 calculate D2E/DX2 analytically ! ! D48 D(12,8,9,13) 0.1204 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 113 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 -2.069832 -0.271550 -0.279849 2 8 0 -1.833239 -1.396404 -1.124906 3 8 0 -1.772664 1.132463 -0.481844 4 6 0 1.973055 1.151123 -0.497455 5 6 0 0.784034 1.007417 0.340288 6 6 0 0.477613 -0.319483 0.874668 7 6 0 1.393399 -1.409258 0.545459 8 6 0 2.492691 -1.206669 -0.217723 9 6 0 2.792837 0.106168 -0.754148 10 1 0 2.175156 2.143848 -0.900734 11 1 0 1.152704 -2.395081 0.942731 12 1 0 3.179541 -2.019150 -0.455536 13 1 0 3.685410 0.212656 -1.367066 14 6 0 -0.080403 2.051283 0.499402 15 1 0 0.021789 2.977221 -0.053096 16 1 0 -0.868281 2.082802 1.243206 17 6 0 -0.697785 -0.574930 1.538075 18 1 0 -1.248796 0.193106 2.070576 19 1 0 -0.945628 -1.572975 1.880085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426672 0.000000 3 O 1.449263 2.610051 0.000000 4 C 4.291420 4.622928 3.745798 0.000000 5 C 3.188241 3.843861 2.688539 1.461587 0.000000 6 C 2.797264 3.240076 3.002002 2.506342 1.462915 7 C 3.737577 3.633384 4.188037 2.824752 2.500748 8 C 4.657781 4.424099 4.871812 2.430526 2.851852 9 C 4.900325 4.878090 4.687348 1.352725 2.458725 10 H 4.923370 5.352651 4.096785 1.090404 2.183307 11 H 4.048311 3.766741 4.799037 3.914419 3.475032 12 H 5.535421 5.095472 5.870067 3.392344 3.941053 13 H 5.877015 5.753538 5.605376 2.137546 3.459001 14 C 3.156044 4.194920 2.161208 2.453712 1.364634 15 H 3.870505 4.870164 2.609026 2.709156 2.148464 16 H 3.050638 4.317867 2.167222 3.459930 2.168377 17 C 2.297695 3.009243 2.854931 3.775716 2.476753 18 H 2.532687 3.616521 2.769779 4.230000 2.790949 19 H 2.760952 3.138312 3.685389 4.646732 3.467150 6 7 8 9 10 6 C 0.000000 7 C 1.461045 0.000000 8 C 2.457836 1.353489 0.000000 9 C 2.862601 2.438016 1.449614 0.000000 10 H 3.478750 3.914994 3.434137 2.134281 0.000000 11 H 2.183687 1.089773 2.134137 3.438849 5.004563 12 H 3.458139 2.136413 1.090157 2.180753 4.305525 13 H 3.949494 3.397304 2.181296 1.087977 2.495563 14 C 2.464293 3.761590 4.212996 3.689223 2.656407 15 H 3.454964 4.634736 4.861830 4.051312 2.459673 16 H 2.778169 4.218593 4.924537 4.615224 3.723267 17 C 1.373653 2.460577 3.696087 4.231149 4.646863 18 H 2.161812 3.445975 4.603738 4.931675 4.935334 19 H 2.146560 2.697976 4.044381 4.871840 5.593480 11 12 13 14 15 11 H 0.000000 12 H 2.490892 0.000000 13 H 4.306977 2.463280 0.000000 14 C 4.635434 5.301657 4.587548 0.000000 15 H 5.579630 5.924279 4.774040 1.083078 0.000000 16 H 4.922002 6.008044 5.571990 1.083969 1.809035 17 C 2.663023 4.592811 5.317192 2.890847 3.958205 18 H 3.706474 5.557471 6.013664 2.699361 3.725005 19 H 2.440797 4.761430 5.931187 3.973682 5.037595 16 17 18 19 16 H 0.000000 17 C 2.679469 0.000000 18 H 2.097685 1.084919 0.000000 19 H 3.711644 1.083739 1.802010 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 -2.069832 -0.271550 -0.279849 2 8 0 -1.833239 -1.396404 -1.124906 3 8 0 -1.772664 1.132463 -0.481844 4 6 0 1.973055 1.151123 -0.497455 5 6 0 0.784034 1.007417 0.340288 6 6 0 0.477613 -0.319483 0.874668 7 6 0 1.393399 -1.409258 0.545459 8 6 0 2.492691 -1.206669 -0.217723 9 6 0 2.792837 0.106168 -0.754148 10 1 0 2.175156 2.143848 -0.900734 11 1 0 1.152704 -2.395081 0.942731 12 1 0 3.179541 -2.019150 -0.455536 13 1 0 3.685410 0.212656 -1.367066 14 6 0 -0.080403 2.051283 0.499402 15 1 0 0.021789 2.977221 -0.053096 16 1 0 -0.868281 2.082802 1.243206 17 6 0 -0.697785 -0.574930 1.538075 18 1 0 -1.248796 0.193106 2.070576 19 1 0 -0.945628 -1.572975 1.880085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6582809 0.8104204 0.6845651 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.911415718646 -0.513155313514 -0.528837496130 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 -3.464319703061 -2.638821304449 -2.125763792808 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 -3.349849633898 2.140044754231 -0.910552726343 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 3.728533446174 2.175307179157 -0.940053241003 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 1.481609395114 1.903742152560 0.643051598739 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 0.902557671674 -0.603735464233 1.652883449630 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 2.633142447365 -2.663111727623 1.030768599149 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 4.710503260120 -2.280273960383 -0.411436370399 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 5.277696952585 0.200628437576 -1.425132711232 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 4.110448951501 4.051285561726 -1.702140106147 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 2.178294851416 -4.526047221816 1.781503879413 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 6.008461683838 -3.815640513749 -0.860837811239 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 6.964415472347 0.401861626253 -2.583379873148 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 -0.151939831721 3.876362980769 0.943733482647 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 0.041175027808 5.626132220492 -0.100336426320 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 -1.640813478985 3.935925230295 2.349319339192 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 -1.318622636241 -1.086460378153 2.906540994270 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 -2.359882550188 0.364917302143 3.912822049757 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.786977994147 -2.972492105401 3.552846228978 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 340.8568350343 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) = -0.535618028744E-02 A.U. after 22 cycles NFock= 21 Conv=0.88D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.36D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.39D-03 Max=1.02D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.16D-03 Max=1.54D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.65D-04 Max=3.75D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=6.94D-05 Max=8.28D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.45D-05 Max=2.16D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.11D-06 Max=9.17D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.10D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.48D-07 Max=6.42D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 41 RMS=1.45D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 16 RMS=2.58D-08 Max=1.90D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.91D-09 Max=5.15D-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 -- -1.16636 -1.09769 -1.08047 -1.01699 -0.99120 Alpha occ. eigenvalues -- -0.90418 -0.84698 -0.77382 -0.74479 -0.71332 Alpha occ. eigenvalues -- -0.63376 -0.61136 -0.59250 -0.56254 -0.54077 Alpha occ. eigenvalues -- -0.53455 -0.52816 -0.51696 -0.51025 -0.49680 Alpha occ. eigenvalues -- -0.47931 -0.45450 -0.43727 -0.43405 -0.42321 Alpha occ. eigenvalues -- -0.40126 -0.38059 -0.34239 -0.31098 Alpha virt. eigenvalues -- -0.03796 -0.00570 0.02370 0.03167 0.04493 Alpha virt. eigenvalues -- 0.09232 0.10503 0.13936 0.14178 0.15665 Alpha virt. eigenvalues -- 0.16785 0.18044 0.18696 0.19308 0.20576 Alpha virt. eigenvalues -- 0.20754 0.21254 0.21405 0.21447 0.22227 Alpha virt. eigenvalues -- 0.22365 0.22562 0.23167 0.28681 0.29612 Alpha virt. eigenvalues -- 0.30237 0.30708 0.33819 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16636 -1.09769 -1.08047 -1.01699 -0.99120 1 1 S 1S 0.62595 -0.06763 0.04969 0.03844 -0.00422 2 1PX 0.12065 0.02245 0.01596 -0.03490 -0.01889 3 1PY 0.01186 0.14069 0.43522 0.07945 -0.00078 4 1PZ -0.18254 0.09182 0.09490 -0.05913 -0.04927 5 1D 0 -0.02774 -0.00496 -0.03174 -0.01099 -0.00171 6 1D+1 -0.01051 0.00684 0.00619 -0.00536 -0.00479 7 1D-1 0.04489 -0.02684 -0.05886 -0.00658 0.00748 8 1D+2 -0.08322 0.01102 -0.02196 -0.01975 -0.00609 9 1D-2 0.00476 0.01125 0.03427 0.00486 0.00160 10 2 O 1S 0.46677 -0.25448 -0.50245 -0.01929 0.06044 11 1PX -0.02675 0.02391 0.03320 -0.00878 -0.00952 12 1PY 0.22659 -0.07265 -0.10033 0.01046 0.01502 13 1PZ 0.14240 -0.05267 -0.10463 -0.01363 -0.00169 14 3 O 1S 0.40010 0.12379 0.59815 0.15619 0.03064 15 1PX -0.02623 0.01587 -0.04260 -0.05490 0.01848 16 1PY -0.23848 -0.01773 -0.17830 -0.06350 0.01170 17 1PZ 0.01478 0.03036 0.04747 -0.02729 0.00114 18 4 C 1S 0.02425 0.31625 -0.13013 0.14909 0.38009 19 1PX -0.01065 -0.03413 -0.00545 0.12921 -0.03373 20 1PY -0.00771 -0.09282 0.04703 -0.11305 0.01558 21 1PZ 0.00688 0.04692 -0.01080 -0.05241 0.01836 22 5 C 1S 0.06952 0.38886 -0.08467 -0.27533 0.29969 23 1PX -0.02365 0.01344 -0.04566 0.16496 0.03986 24 1PY -0.01786 -0.06150 0.03246 -0.04761 0.19014 25 1PZ 0.00536 -0.00576 0.01289 -0.08213 -0.08677 26 6 C 1S 0.10170 0.38748 -0.10132 -0.27670 -0.30397 27 1PX -0.03565 0.04110 -0.04396 0.15019 0.04330 28 1PY 0.00659 0.03297 0.01500 -0.08334 0.18634 29 1PZ -0.00908 -0.04460 0.02231 -0.06042 -0.06125 30 7 C 1S 0.03905 0.31351 -0.14175 0.14615 -0.36803 31 1PX -0.01499 0.01161 -0.01944 0.15597 0.03693 32 1PY 0.01669 0.10685 -0.03777 -0.01076 -0.01993 33 1PZ 0.00066 -0.03468 0.02223 -0.09536 -0.01789 34 8 C 1S 0.01844 0.29117 -0.14996 0.37373 -0.16353 35 1PX -0.00989 -0.07706 0.03284 -0.01287 0.08998 36 1PY 0.00585 0.07675 -0.03469 0.06748 0.07541 37 1PZ 0.00391 0.03026 -0.01249 -0.00797 -0.07772 38 9 C 1S 0.01577 0.28756 -0.14468 0.36828 0.17079 39 1PX -0.00886 -0.09606 0.04027 -0.04104 -0.04577 40 1PY -0.00014 -0.00080 0.00510 -0.04518 0.13665 41 1PZ 0.00508 0.06267 -0.02797 0.03914 -0.00593 42 10 H 1S 0.00680 0.09860 -0.03879 0.03666 0.17646 43 11 H 1S 0.01424 0.09520 -0.04423 0.03558 -0.16779 44 12 H 1S 0.00390 0.08384 -0.04643 0.14281 -0.06630 45 13 H 1S 0.00316 0.08200 -0.04424 0.13923 0.06829 46 14 C 1S 0.04436 0.20335 0.00660 -0.33149 0.31887 47 1PX -0.00027 0.05464 -0.03364 -0.04047 0.09053 48 1PY -0.02889 -0.08673 0.00133 0.08719 -0.03720 49 1PZ -0.00029 -0.00889 0.00157 -0.01495 -0.03902 50 15 H 1S 0.01093 0.06784 0.00150 -0.11427 0.14722 51 16 H 1S 0.02668 0.07937 0.02174 -0.14744 0.09716 52 17 C 1S 0.10474 0.18427 -0.01496 -0.31504 -0.30311 53 1PX -0.00091 0.08682 -0.02921 -0.07472 -0.09408 54 1PY 0.01509 0.03318 0.01893 -0.05179 0.03099 55 1PZ -0.04814 -0.04869 0.00941 0.04213 0.03981 56 18 H 1S 0.04761 0.07235 0.01291 -0.14127 -0.09353 57 19 H 1S 0.03741 0.05791 -0.01378 -0.10836 -0.13905 6 7 8 9 10 O O O O O Eigenvalues -- -0.90418 -0.84698 -0.77382 -0.74479 -0.71332 1 1 S 1S -0.03859 0.03729 -0.02263 -0.40236 -0.32583 2 1PX -0.01923 0.03037 0.00514 0.01332 0.02106 3 1PY 0.00436 -0.03150 0.01367 -0.00092 -0.00065 4 1PZ -0.05740 0.08152 -0.03137 -0.08963 -0.00513 5 1D 0 -0.00265 0.00694 -0.00204 -0.00303 0.00142 6 1D+1 -0.00554 0.00574 -0.00140 -0.00499 0.00110 7 1D-1 0.00767 0.00406 0.00117 0.01179 -0.00049 8 1D+2 -0.00525 0.01037 0.00009 -0.00852 -0.00679 9 1D-2 0.00227 -0.00054 0.00224 0.00036 -0.00107 10 2 O 1S 0.06464 -0.02307 0.01461 0.38703 0.33080 11 1PX -0.00738 0.00844 0.00059 0.02872 0.03524 12 1PY 0.00639 -0.00624 0.00326 -0.13960 -0.16142 13 1PZ -0.01204 0.02297 -0.01551 -0.13046 -0.11364 14 3 O 1S 0.05731 -0.05724 -0.01428 0.40467 0.31648 15 1PX 0.02897 0.04581 -0.00027 0.06941 0.02256 16 1PY 0.03132 0.03042 -0.02078 0.24012 0.16931 17 1PZ 0.00462 0.05507 -0.01151 -0.02996 -0.04430 18 4 C 1S -0.29986 -0.17543 -0.28748 -0.07156 0.10541 19 1PX -0.14241 0.13956 -0.05319 0.16151 -0.17639 20 1PY 0.07412 -0.04471 -0.17391 -0.07590 0.09174 21 1PZ 0.07070 -0.08396 0.08339 -0.08758 0.09466 22 5 C 1S 0.11669 -0.19371 0.21178 -0.15963 0.15230 23 1PX -0.13284 -0.17375 -0.10964 -0.09089 0.11909 24 1PY 0.14223 0.15327 -0.25755 -0.04632 0.03058 25 1PZ 0.03946 0.06277 0.14745 0.06843 -0.08348 26 6 C 1S -0.13056 -0.18894 0.21073 0.15880 -0.12540 27 1PX 0.15159 -0.22074 0.02184 0.04392 -0.08925 28 1PY 0.01745 0.00812 0.30162 -0.11694 0.12793 29 1PZ -0.08675 0.12431 -0.08086 0.03448 0.05746 30 7 C 1S 0.28274 -0.19641 -0.29725 0.06371 -0.12246 31 1PX 0.15963 0.12488 0.01949 -0.16170 0.17789 32 1PY -0.05552 -0.08000 0.18999 0.06275 -0.06582 33 1PZ -0.08546 -0.06570 -0.05827 0.09697 -0.09187 34 8 C 1S 0.29670 0.28167 0.09856 -0.15448 0.18474 35 1PX -0.09141 0.16953 0.14583 -0.00241 0.04500 36 1PY -0.14169 0.04278 0.14515 0.10757 -0.12457 37 1PZ 0.09727 -0.12251 -0.13065 -0.02432 0.00585 38 9 C 1S -0.27118 0.29578 0.11404 0.17422 -0.18110 39 1PX 0.02724 0.11652 0.06085 0.06064 -0.07160 40 1PY -0.20468 -0.16129 -0.22628 0.07088 -0.08451 41 1PZ 0.03530 -0.03509 0.02121 -0.05795 0.07079 42 10 H 1S -0.12523 -0.06725 -0.25052 -0.03612 0.05797 43 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0.00000 0.85187 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 0.84638 52 17 C 1S 0.00000 1.12858 53 1PX 0.00000 0.00000 1.08871 54 1PY 0.00000 0.00000 0.00000 1.17202 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.13574 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 0.82524 57 19 H 1S 0.00000 0.82564 Gross orbital populations: 1 1 1 S 1S 1.87265 2 1PX 0.82736 3 1PY 0.76919 4 1PZ 0.85692 5 1D 0 0.07194 6 1D+1 0.01504 7 1D-1 0.12233 8 1D+2 0.18882 9 1D-2 0.07950 10 2 O 1S 1.87509 11 1PX 1.64598 12 1PY 1.46836 13 1PZ 1.63782 14 3 O 1S 1.88425 15 1PX 1.62969 16 1PY 1.42008 17 1PZ 1.71677 18 4 C 1S 1.10987 19 1PX 0.96357 20 1PY 1.04643 21 1PZ 0.96447 22 5 C 1S 1.08746 23 1PX 1.00400 24 1PY 0.98286 25 1PZ 1.05165 26 6 C 1S 1.09148 27 1PX 0.90001 28 1PY 0.93472 29 1PZ 0.88624 30 7 C 1S 1.11264 31 1PX 1.01268 32 1PY 1.06435 33 1PZ 1.05148 34 8 C 1S 1.10872 35 1PX 0.99410 36 1PY 1.01260 37 1PZ 0.94393 38 9 C 1S 1.10617 39 1PX 1.06216 40 1PY 0.98443 41 1PZ 1.05232 42 10 H 1S 0.85537 43 11 H 1S 0.83772 44 12 H 1S 0.85681 45 13 H 1S 0.84621 46 14 C 1S 1.13668 47 1PX 0.95816 48 1PY 1.03025 49 1PZ 0.99449 50 15 H 1S 0.85187 51 16 H 1S 0.84638 52 17 C 1S 1.12858 53 1PX 1.08871 54 1PY 1.17202 55 1PZ 1.13574 56 18 H 1S 0.82524 57 19 H 1S 0.82564 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.803749 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.627247 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.650785 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.084340 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125972 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.812454 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 4.241155 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.059352 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.205083 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855368 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.837716 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856806 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 0.846208 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.119584 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.851873 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.846383 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.525042 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.825243 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 0.825641 Mulliken charges: 1 1 S 1.196251 2 O -0.627247 3 O -0.650785 4 C -0.084340 5 C -0.125972 6 C 0.187546 7 C -0.241155 8 C -0.059352 9 C -0.205083 10 H 0.144632 11 H 0.162284 12 H 0.143194 13 H 0.153792 14 C -0.119584 15 H 0.148127 16 H 0.153617 17 C -0.525042 18 H 0.174757 19 H 0.174359 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.196251 2 O -0.627247 3 O -0.650785 4 C 0.060291 5 C -0.125972 6 C 0.187546 7 C -0.078870 8 C 0.083842 9 C -0.051290 14 C 0.182160 17 C -0.175926 APT charges: 1 1 S 1.196251 2 O -0.627247 3 O -0.650785 4 C -0.084340 5 C -0.125972 6 C 0.187546 7 C -0.241155 8 C -0.059352 9 C -0.205083 10 H 0.144632 11 H 0.162284 12 H 0.143194 13 H 0.153792 14 C -0.119584 15 H 0.148127 16 H 0.153617 17 C -0.525042 18 H 0.174757 19 H 0.174359 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.196251 2 O -0.627247 3 O -0.650785 4 C 0.060291 5 C -0.125972 6 C 0.187546 7 C -0.078870 8 C 0.083842 9 C -0.051290 14 C 0.182160 17 C -0.175926 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6240 Y= 1.3225 Z= 2.5864 Tot= 2.9711 N-N= 3.408568350343D+02 E-N=-6.102889008625D+02 KE=-3.438141764357D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166364 -0.911791 2 O -1.097692 -1.081440 3 O -1.080469 -0.891796 4 O -1.016988 -1.015011 5 O -0.991203 -1.004589 6 O -0.904183 -0.910839 7 O -0.846979 -0.860412 8 O -0.773818 -0.777997 9 O -0.744794 -0.668949 10 O -0.713324 -0.672713 11 O -0.633760 -0.623793 12 O -0.611362 -0.581274 13 O -0.592495 -0.609659 14 O -0.562540 -0.456798 15 O -0.540770 -0.417271 16 O -0.534547 -0.442525 17 O -0.528159 -0.521413 18 O -0.516961 -0.431636 19 O -0.510254 -0.510127 20 O -0.496805 -0.483521 21 O -0.479307 -0.446110 22 O -0.454504 -0.444456 23 O -0.437271 -0.332833 24 O -0.434050 -0.427043 25 O -0.423210 -0.284485 26 O -0.401262 -0.381173 27 O -0.380592 -0.372887 28 O -0.342392 -0.298064 29 O -0.310977 -0.330102 30 V -0.037964 -0.292582 31 V -0.005703 -0.176776 32 V 0.023703 -0.146203 33 V 0.031665 -0.270355 34 V 0.044928 -0.189152 35 V 0.092324 -0.229673 36 V 0.105034 -0.040554 37 V 0.139361 -0.217163 38 V 0.141784 -0.211470 39 V 0.156649 -0.230575 40 V 0.167855 -0.198152 41 V 0.180444 -0.210446 42 V 0.186958 -0.208583 43 V 0.193084 -0.211764 44 V 0.205761 -0.224813 45 V 0.207542 -0.236202 46 V 0.212544 -0.245401 47 V 0.214049 -0.241421 48 V 0.214466 -0.256202 49 V 0.222267 -0.220986 50 V 0.223649 -0.224142 51 V 0.225617 -0.233023 52 V 0.231666 -0.240539 53 V 0.286807 -0.065176 54 V 0.296119 -0.120888 55 V 0.302370 -0.095034 56 V 0.307080 -0.103465 57 V 0.338190 -0.038774 Total kinetic energy from orbitals=-3.438141764357D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.015 -5.613 124.968 -19.429 1.304 49.277 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 -0.001772464 0.000466570 -0.002487239 2 8 -0.000023886 0.000078038 0.000040417 3 8 -0.000410199 -0.000332156 -0.000165846 4 6 -0.000001966 -0.000020586 0.000009531 5 6 0.000031349 0.000027417 -0.000019261 6 6 0.000000804 0.000015154 0.000034806 7 6 -0.000005344 0.000008984 -0.000014177 8 6 -0.000005724 -0.000012703 0.000003759 9 6 0.000003854 0.000012875 0.000001175 10 1 -0.000003928 0.000008600 0.000000746 11 1 -0.000004036 -0.000006942 0.000003075 12 1 0.000001688 0.000002658 -0.000001240 13 1 0.000000039 -0.000005160 -0.000004100 14 6 0.000405016 0.000208178 0.000176280 15 1 -0.000004745 -0.000008384 0.000017008 16 1 -0.000046621 -0.000025756 -0.000002878 17 6 0.001779448 -0.000447866 0.002505301 18 1 0.000042989 -0.000004827 -0.000077559 19 1 0.000013724 0.000035907 -0.000019798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002505301 RMS 0.000588785 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002825907 RMS 0.000295089 Search for a saddle point. Step number 1 out of a maximum of 113 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01722 0.00288 0.00567 0.00826 0.01051 Eigenvalues --- 0.01280 0.01355 0.01590 0.01898 0.02008 Eigenvalues --- 0.02062 0.02271 0.02316 0.02747 0.02939 Eigenvalues --- 0.03033 0.03060 0.04061 0.04552 0.05029 Eigenvalues --- 0.05506 0.05937 0.06542 0.08481 0.10342 Eigenvalues --- 0.10885 0.10942 0.11102 0.11169 0.13776 Eigenvalues --- 0.14773 0.14970 0.16443 0.23823 0.25991 Eigenvalues --- 0.26149 0.26236 0.27174 0.27321 0.27755 Eigenvalues --- 0.28021 0.32070 0.36816 0.39373 0.41927 Eigenvalues --- 0.44470 0.51078 0.60983 0.63882 0.64500 Eigenvalues --- 0.71023 Eigenvectors required to have negative eigenvalues: R4 R3 D30 D27 D36 1 -0.68654 -0.43679 0.27765 0.23812 -0.20871 D39 R5 A30 A25 R2 1 -0.15520 -0.15443 0.10074 -0.08726 0.08527 RFO step: Lambda0=1.652157647D-04 Lambda=-2.55715791D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02183901 RMS(Int)= 0.00026892 Iteration 2 RMS(Cart)= 0.00026294 RMS(Int)= 0.00007107 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00007107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69602 -0.00009 0.00000 -0.00126 -0.00126 2.69476 R2 2.73871 -0.00015 0.00000 0.00494 0.00490 2.74362 R3 4.34201 0.00283 0.00000 0.04793 0.04788 4.38989 R4 4.08409 0.00052 0.00000 -0.11445 -0.11449 3.96960 R5 4.09546 0.00014 0.00000 -0.01400 -0.01398 4.08147 R6 2.76200 -0.00001 0.00000 -0.00361 -0.00361 2.75839 R7 2.55628 0.00000 0.00000 0.00161 0.00161 2.55789 R8 2.06057 0.00001 0.00000 -0.00006 -0.00006 2.06050 R9 2.76451 0.00005 0.00000 -0.00505 -0.00501 2.75950 R10 2.57878 0.00004 0.00000 0.00702 0.00707 2.58585 R11 2.76097 0.00000 0.00000 -0.00099 -0.00100 2.75998 R12 2.59583 -0.00001 0.00000 0.00149 0.00149 2.59731 R13 2.55772 0.00000 0.00000 0.00106 0.00106 2.55878 R14 2.05937 0.00001 0.00000 -0.00033 -0.00033 2.05904 R15 2.73937 0.00001 0.00000 -0.00188 -0.00187 2.73750 R16 2.06010 0.00000 0.00000 -0.00007 -0.00007 2.06002 R17 2.05598 0.00000 0.00000 -0.00029 -0.00029 2.05569 R18 2.04672 -0.00002 0.00000 0.00029 0.00029 2.04701 R19 2.04841 0.00001 0.00000 0.00095 0.00107 2.04947 R20 2.05020 -0.00006 0.00000 -0.00214 -0.00214 2.04806 R21 2.04797 -0.00004 0.00000 -0.00189 -0.00189 2.04608 A1 2.27479 0.00006 0.00000 0.00165 0.00158 2.27637 A2 1.83953 0.00014 0.00000 -0.00159 -0.00156 1.83798 A3 1.68680 -0.00030 0.00000 -0.00852 -0.00853 1.67828 A4 2.10498 0.00013 0.00000 0.01358 0.01337 2.11836 A5 1.98170 0.00012 0.00000 0.00477 0.00521 1.98691 A6 2.12448 0.00000 0.00000 -0.00076 -0.00076 2.12372 A7 2.04012 -0.00001 0.00000 0.00130 0.00130 2.04141 A8 2.11856 0.00001 0.00000 -0.00055 -0.00055 2.11800 A9 2.05890 0.00001 0.00000 0.00197 0.00195 2.06084 A10 2.10244 -0.00003 0.00000 0.00082 0.00078 2.10321 A11 2.11595 0.00002 0.00000 -0.00365 -0.00361 2.11234 A12 2.05211 -0.00001 0.00000 0.00003 0.00003 2.05214 A13 2.12271 -0.00002 0.00000 -0.00097 -0.00098 2.12173 A14 2.10186 0.00003 0.00000 0.00050 0.00051 2.10237 A15 2.12291 0.00000 0.00000 -0.00063 -0.00064 2.12228 A16 2.04222 0.00000 0.00000 0.00054 0.00054 2.04276 A17 2.11805 0.00000 0.00000 0.00010 0.00010 2.11815 A18 2.10875 0.00000 0.00000 -0.00013 -0.00013 2.10862 A19 2.12136 0.00000 0.00000 -0.00042 -0.00042 2.12095 A20 2.05306 -0.00001 0.00000 0.00054 0.00054 2.05361 A21 2.09890 0.00000 0.00000 -0.00062 -0.00062 2.09828 A22 2.12760 0.00001 0.00000 -0.00029 -0.00029 2.12731 A23 2.05666 0.00000 0.00000 0.00091 0.00091 2.05757 A24 1.68893 0.00031 0.00000 0.01508 0.01520 1.70413 A25 1.77801 -0.00023 0.00000 -0.03299 -0.03308 1.74493 A26 2.13496 0.00002 0.00000 -0.00188 -0.00195 2.13301 A27 2.16842 -0.00005 0.00000 -0.00379 -0.00403 2.16439 A28 1.97551 0.00003 0.00000 0.00306 0.00296 1.97847 A29 1.67528 -0.00004 0.00000 -0.00933 -0.00925 1.66603 A30 1.56238 -0.00011 0.00000 -0.01114 -0.01115 1.55123 A31 1.80773 0.00012 0.00000 0.01124 0.01120 1.81893 A32 2.14121 -0.00004 0.00000 0.00174 0.00162 2.14282 A33 2.11689 0.00003 0.00000 0.00073 0.00077 2.11766 A34 1.96156 0.00003 0.00000 0.00124 0.00127 1.96283 D1 -1.79323 0.00002 0.00000 0.01144 0.01134 -1.78189 D2 -2.34679 0.00004 0.00000 0.00156 0.00171 -2.34508 D3 0.24392 -0.00005 0.00000 0.00149 0.00142 0.24534 D4 -0.30964 -0.00003 0.00000 -0.00839 -0.00821 -0.31785 D5 1.24264 0.00003 0.00000 0.00183 0.00184 1.24447 D6 -2.89685 -0.00003 0.00000 0.00172 0.00179 -2.89506 D7 -0.92560 -0.00002 0.00000 0.00116 0.00117 -0.92443 D8 -1.11482 0.00005 0.00000 0.00499 0.00500 -1.10982 D9 1.02888 -0.00001 0.00000 0.00488 0.00495 1.03384 D10 3.00012 0.00000 0.00000 0.00432 0.00434 3.00446 D11 0.69777 -0.00010 0.00000 0.00000 0.00012 0.69789 D12 2.88140 -0.00004 0.00000 -0.00653 -0.00658 2.87481 D13 -0.02712 0.00007 0.00000 -0.00825 -0.00823 -0.03535 D14 -3.05358 0.00007 0.00000 0.00032 0.00034 -3.05324 D15 3.12339 0.00003 0.00000 -0.00623 -0.00622 3.11716 D16 0.09693 0.00003 0.00000 0.00234 0.00234 0.09927 D17 0.02140 -0.00001 0.00000 0.00219 0.00218 0.02357 D18 -3.12796 -0.00003 0.00000 0.00224 0.00223 -3.12573 D19 -3.12951 0.00004 0.00000 0.00009 0.00010 -3.12941 D20 0.00432 0.00002 0.00000 0.00015 0.00015 0.00447 D21 0.01230 -0.00009 0.00000 0.00969 0.00967 0.02197 D22 -3.00737 -0.00014 0.00000 0.01376 0.01371 -2.99366 D23 3.03782 -0.00010 0.00000 0.00136 0.00137 3.03919 D24 0.01814 -0.00014 0.00000 0.00544 0.00541 0.02355 D25 2.00335 -0.00017 0.00000 -0.02539 -0.02547 1.97788 D26 0.10653 -0.00011 0.00000 0.00518 0.00516 0.11169 D27 -2.92874 -0.00015 0.00000 0.03730 0.03726 -2.89148 D28 -1.01930 -0.00017 0.00000 -0.01693 -0.01703 -1.03633 D29 -2.91611 -0.00011 0.00000 0.01364 0.01359 -2.90252 D30 0.33180 -0.00015 0.00000 0.04576 0.04570 0.37750 D31 0.00772 0.00006 0.00000 -0.00566 -0.00564 0.00207 D32 -3.13458 0.00002 0.00000 -0.00631 -0.00631 -3.14089 D33 3.02892 0.00010 0.00000 -0.00979 -0.00974 3.01917 D34 -0.11338 0.00006 0.00000 -0.01044 -0.01041 -0.12379 D35 1.15976 -0.00016 0.00000 -0.02547 -0.02544 1.13432 D36 -0.46829 0.00000 0.00000 -0.00633 -0.00631 -0.47461 D37 3.07738 -0.00003 0.00000 -0.01794 -0.01790 3.05948 D38 -1.85648 -0.00020 0.00000 -0.02124 -0.02125 -1.87773 D39 2.79865 -0.00004 0.00000 -0.00210 -0.00212 2.79652 D40 0.06113 -0.00007 0.00000 -0.01371 -0.01371 0.04742 D41 -0.01434 0.00001 0.00000 -0.00040 -0.00039 -0.01473 D42 3.13250 -0.00002 0.00000 -0.00018 -0.00019 3.13231 D43 3.12799 0.00005 0.00000 0.00028 0.00030 3.12829 D44 -0.00836 0.00002 0.00000 0.00050 0.00051 -0.00785 D45 -0.00030 -0.00004 0.00000 0.00228 0.00227 0.00197 D46 -3.13444 -0.00001 0.00000 0.00224 0.00223 -3.13222 D47 3.13624 -0.00001 0.00000 0.00207 0.00207 3.13831 D48 0.00210 0.00001 0.00000 0.00202 0.00203 0.00413 Item Value Threshold Converged? Maximum Force 0.002826 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.078559 0.001800 NO RMS Displacement 0.021813 0.001200 NO Predicted change in Energy=-4.645329D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.064589 -0.239124 -0.300250 2 8 0 -1.830093 -1.354832 -1.156809 3 8 0 -1.741453 1.165600 -0.474113 4 6 0 1.959010 1.143143 -0.506894 5 6 0 0.779794 0.997701 0.341017 6 6 0 0.481980 -0.325099 0.883119 7 6 0 1.404085 -1.411033 0.561277 8 6 0 2.498968 -1.207246 -0.208883 9 6 0 2.785869 0.101634 -0.759361 10 1 0 2.151147 2.133367 -0.920961 11 1 0 1.173149 -2.394429 0.969723 12 1 0 3.191013 -2.016826 -0.441283 13 1 0 3.673482 0.209703 -1.378901 14 6 0 -0.095771 2.037581 0.497480 15 1 0 -0.008285 2.956391 -0.069549 16 1 0 -0.855332 2.079995 1.270450 17 6 0 -0.694994 -0.583443 1.544236 18 1 0 -1.250967 0.181848 2.073218 19 1 0 -0.945410 -1.582342 1.878617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.426004 0.000000 3 O 1.451859 2.612759 0.000000 4 C 4.259426 4.584711 3.700677 0.000000 5 C 3.167250 3.819608 2.655055 1.459677 0.000000 6 C 2.809406 3.250744 3.001319 2.503895 1.460263 7 C 3.761289 3.662634 4.195889 2.823606 2.498050 8 C 4.666010 4.434086 4.866406 2.429957 2.849515 9 C 4.884039 4.856580 4.659403 1.353579 2.457255 10 H 4.877133 5.298437 4.035912 1.090372 2.182415 11 H 4.091591 3.823920 4.822175 3.913106 3.472254 12 H 5.549906 5.114853 5.870105 3.392277 3.938698 13 H 5.855800 5.725944 5.572603 2.138018 3.457237 14 C 3.113840 4.153675 2.100623 2.455791 1.368373 15 H 3.806957 4.804973 2.524773 2.710976 2.150837 16 H 3.050854 4.317382 2.159822 3.457914 2.169988 17 C 2.323030 3.029709 2.868442 3.772529 2.474419 18 H 2.544120 3.623514 2.774390 4.229069 2.791080 19 H 2.793610 3.169896 3.704080 4.642692 3.463692 6 7 8 9 10 6 C 0.000000 7 C 1.460518 0.000000 8 C 2.457415 1.354047 0.000000 9 C 2.861424 2.437535 1.448622 0.000000 10 H 3.476331 3.913809 3.433325 2.134695 0.000000 11 H 2.183424 1.089599 2.134552 3.438158 5.003209 12 H 3.457577 2.136638 1.090118 2.180181 4.305289 13 H 3.948219 3.397240 2.180864 1.087826 2.495535 14 C 2.462675 3.761193 4.214322 3.692071 2.658908 15 H 3.451973 4.633263 4.862263 4.053736 2.462807 16 H 2.779012 4.218432 4.923993 4.614368 3.720759 17 C 1.374440 2.461147 3.696478 4.229929 4.643142 18 H 2.162507 3.445655 4.604300 4.932138 4.934361 19 H 2.146886 2.699047 4.045008 4.870025 5.588631 11 12 13 14 15 11 H 0.000000 12 H 2.491043 0.000000 13 H 4.306879 2.463602 0.000000 14 C 4.634208 5.303059 4.590121 0.000000 15 H 5.577379 5.925081 4.776411 1.083231 0.000000 16 H 4.921955 6.007236 5.570207 1.084535 1.811397 17 C 2.664525 4.593247 5.315768 2.885226 3.950480 18 H 3.705569 5.557704 6.013992 2.694656 3.719382 19 H 2.444149 4.762426 5.929334 3.966518 5.027291 16 17 18 19 16 H 0.000000 17 C 2.682269 0.000000 18 H 2.098553 1.083789 0.000000 19 H 3.713582 1.082737 1.801000 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 -2.064051 -0.280171 -0.289605 2 8 0 -1.814282 -1.381465 -1.160384 3 8 0 -1.766249 1.131928 -0.448303 4 6 0 1.933845 1.174469 -0.498322 5 6 0 0.761416 0.998499 0.353208 6 6 0 0.489271 -0.335583 0.880968 7 6 0 1.428582 -1.401392 0.542063 8 6 0 2.516049 -1.169476 -0.230644 9 6 0 2.777485 0.150596 -0.766894 10 1 0 2.106732 2.172697 -0.901510 11 1 0 1.216756 -2.393405 0.939889 12 1 0 3.220957 -1.964062 -0.475787 13 1 0 3.660103 0.281424 -1.389176 14 6 0 -0.131354 2.021022 0.525989 15 1 0 -0.062591 2.947824 -0.030516 16 1 0 -0.887825 2.041075 1.302883 17 6 0 -0.679847 -0.622193 1.544371 18 1 0 -1.246513 0.127001 2.084924 19 1 0 -0.911234 -1.629175 1.868045 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6579414 0.8114259 0.6894546 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1159762384 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.008414 -0.000765 -0.006284 Ang= -1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540822882078E-02 A.U. after 15 cycles NFock= 14 Conv=0.85D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000073657 -0.000311807 0.000035349 2 8 0.000004256 -0.000019944 -0.000001576 3 8 0.000152613 0.000371960 0.000048595 4 6 -0.000092891 0.000040722 0.000092914 5 6 0.000323397 -0.000367250 -0.000015117 6 6 0.000209356 0.000101495 -0.000160205 7 6 -0.000066310 0.000035045 0.000043279 8 6 0.000049901 0.000061205 -0.000046645 9 6 0.000031167 -0.000099265 0.000005370 10 1 0.000001075 -0.000001932 0.000000736 11 1 -0.000000737 0.000001575 -0.000000468 12 1 -0.000000962 0.000001132 -0.000000217 13 1 -0.000004381 -0.000001118 0.000000459 14 6 -0.000494348 0.000116900 -0.000209375 15 1 0.000088579 0.000088189 0.000043908 16 1 0.000037374 0.000006287 0.000070533 17 6 -0.000191391 -0.000011656 0.000042584 18 1 0.000010985 -0.000003636 0.000029272 19 1 0.000015973 -0.000007901 0.000020605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494348 RMS 0.000132432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374443 RMS 0.000060242 Search for a saddle point. Step number 2 out of a maximum of 113 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 --- -0.01862 0.00288 0.00578 0.00827 0.01052 Eigenvalues --- 0.01296 0.01383 0.01587 0.01900 0.02006 Eigenvalues --- 0.02063 0.02271 0.02316 0.02746 0.02945 Eigenvalues --- 0.03032 0.03062 0.04061 0.04551 0.05029 Eigenvalues --- 0.05507 0.05935 0.06542 0.08468 0.10342 Eigenvalues --- 0.10882 0.10942 0.11101 0.11169 0.13775 Eigenvalues --- 0.14773 0.14970 0.16442 0.23813 0.25991 Eigenvalues --- 0.26148 0.26236 0.27172 0.27319 0.27755 Eigenvalues --- 0.28021 0.32061 0.36801 0.39372 0.41923 Eigenvalues --- 0.44466 0.51078 0.60982 0.63864 0.64495 Eigenvalues --- 0.71021 Eigenvectors required to have negative eigenvalues: R4 R3 D30 D27 D36 1 -0.69551 -0.42428 0.28164 0.24282 -0.20332 R5 D39 A30 R2 D35 1 -0.15445 -0.15256 0.09637 0.08822 -0.08561 RFO step: Lambda0=2.012861244D-06 Lambda=-1.91758245D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175866 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69476 0.00002 0.00000 -0.00026 -0.00026 2.69450 R2 2.74362 0.00033 0.00000 -0.00012 -0.00012 2.74349 R3 4.38989 0.00000 0.00000 0.00519 0.00519 4.39508 R4 3.96960 -0.00011 0.00000 0.00589 0.00589 3.97549 R5 4.08147 -0.00001 0.00000 -0.00016 -0.00016 4.08131 R6 2.75839 -0.00008 0.00000 -0.00001 -0.00001 2.75838 R7 2.55789 0.00005 0.00000 -0.00001 -0.00001 2.55788 R8 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75950 -0.00011 0.00000 0.00019 0.00019 2.75968 R10 2.58585 0.00037 0.00000 0.00007 0.00007 2.58593 R11 2.75998 -0.00005 0.00000 0.00015 0.00015 2.76013 R12 2.59731 0.00020 0.00000 -0.00033 -0.00033 2.59698 R13 2.55878 0.00004 0.00000 -0.00006 -0.00006 2.55872 R14 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R15 2.73750 -0.00007 0.00000 0.00004 0.00004 2.73754 R16 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R17 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R18 2.04701 0.00006 0.00000 0.00009 0.00009 2.04710 R19 2.04947 0.00002 0.00000 -0.00002 -0.00001 2.04946 R20 2.04806 0.00001 0.00000 -0.00012 -0.00012 2.04794 R21 2.04608 0.00001 0.00000 -0.00006 -0.00006 2.04601 A1 2.27637 0.00002 0.00000 0.00081 0.00081 2.27718 A2 1.83798 0.00000 0.00000 -0.00005 -0.00005 1.83793 A3 1.67828 -0.00002 0.00000 -0.00041 -0.00041 1.67787 A4 2.11836 -0.00001 0.00000 -0.00027 -0.00027 2.11809 A5 1.98691 -0.00002 0.00000 0.00010 0.00010 1.98701 A6 2.12372 0.00001 0.00000 0.00006 0.00006 2.12378 A7 2.04141 0.00000 0.00000 -0.00002 -0.00002 2.04140 A8 2.11800 0.00000 0.00000 -0.00005 -0.00005 2.11796 A9 2.06084 0.00002 0.00000 0.00001 0.00001 2.06085 A10 2.10321 0.00000 0.00000 -0.00005 -0.00005 2.10316 A11 2.11234 -0.00001 0.00000 0.00015 0.00015 2.11249 A12 2.05214 0.00001 0.00000 -0.00009 -0.00009 2.05204 A13 2.12173 0.00001 0.00000 0.00039 0.00039 2.12212 A14 2.10237 -0.00002 0.00000 -0.00015 -0.00014 2.10222 A15 2.12228 0.00000 0.00000 0.00006 0.00006 2.12234 A16 2.04276 0.00000 0.00000 -0.00006 -0.00006 2.04270 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.10862 -0.00002 0.00000 0.00000 0.00000 2.10862 A19 2.12095 0.00001 0.00000 0.00002 0.00002 2.12096 A20 2.05361 0.00001 0.00000 -0.00002 -0.00002 2.05359 A21 2.09828 -0.00002 0.00000 -0.00001 -0.00001 2.09828 A22 2.12731 0.00001 0.00000 0.00002 0.00002 2.12732 A23 2.05757 0.00001 0.00000 -0.00001 -0.00001 2.05756 A24 1.70413 0.00002 0.00000 0.00009 0.00009 1.70422 A25 1.74493 0.00006 0.00000 0.00391 0.00391 1.74884 A26 2.13301 0.00000 0.00000 -0.00008 -0.00008 2.13293 A27 2.16439 -0.00003 0.00000 -0.00022 -0.00022 2.16417 A28 1.97847 0.00002 0.00000 0.00012 0.00012 1.97859 A29 1.66603 0.00002 0.00000 -0.00076 -0.00076 1.66527 A30 1.55123 0.00001 0.00000 -0.00093 -0.00093 1.55029 A31 1.81893 0.00001 0.00000 -0.00039 -0.00039 1.81854 A32 2.14282 0.00000 0.00000 0.00036 0.00035 2.14318 A33 2.11766 -0.00002 0.00000 0.00023 0.00023 2.11788 A34 1.96283 0.00000 0.00000 0.00019 0.00019 1.96302 D1 -1.78189 0.00001 0.00000 0.00037 0.00037 -1.78151 D2 -2.34508 0.00000 0.00000 0.00065 0.00065 -2.34443 D3 0.24534 0.00000 0.00000 0.00033 0.00033 0.24567 D4 -0.31785 -0.00001 0.00000 0.00060 0.00060 -0.31725 D5 1.24447 0.00000 0.00000 0.00006 0.00006 1.24453 D6 -2.89506 0.00000 0.00000 0.00029 0.00029 -2.89477 D7 -0.92443 0.00001 0.00000 0.00021 0.00021 -0.92423 D8 -1.10982 -0.00001 0.00000 -0.00063 -0.00063 -1.11045 D9 1.03384 0.00000 0.00000 -0.00039 -0.00039 1.03344 D10 3.00446 0.00000 0.00000 -0.00048 -0.00048 3.00398 D11 0.69789 -0.00002 0.00000 -0.00077 -0.00077 0.69712 D12 2.87481 0.00000 0.00000 0.00029 0.00029 2.87510 D13 -0.03535 0.00001 0.00000 0.00147 0.00147 -0.03388 D14 -3.05324 0.00000 0.00000 0.00054 0.00054 -3.05270 D15 3.11716 0.00000 0.00000 0.00122 0.00122 3.11839 D16 0.09927 0.00000 0.00000 0.00029 0.00029 0.09956 D17 0.02357 0.00000 0.00000 -0.00025 -0.00025 0.02332 D18 -3.12573 0.00000 0.00000 -0.00023 -0.00023 -3.12596 D19 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12941 D20 0.00447 0.00000 0.00000 0.00003 0.00003 0.00450 D21 0.02197 -0.00001 0.00000 -0.00189 -0.00189 0.02008 D22 -2.99366 -0.00002 0.00000 -0.00330 -0.00330 -2.99696 D23 3.03919 0.00000 0.00000 -0.00097 -0.00097 3.03822 D24 0.02355 -0.00001 0.00000 -0.00238 -0.00238 0.02117 D25 1.97788 0.00002 0.00000 0.00210 0.00210 1.97998 D26 0.11169 -0.00007 0.00000 -0.00273 -0.00273 0.10896 D27 -2.89148 0.00008 0.00000 -0.00111 -0.00111 -2.89259 D28 -1.03633 0.00001 0.00000 0.00115 0.00115 -1.03517 D29 -2.90252 -0.00008 0.00000 -0.00368 -0.00368 -2.90620 D30 0.37750 0.00007 0.00000 -0.00206 -0.00206 0.37544 D31 0.00207 0.00000 0.00000 0.00121 0.00121 0.00328 D32 -3.14089 0.00000 0.00000 0.00110 0.00110 -3.13979 D33 3.01917 0.00001 0.00000 0.00264 0.00264 3.02181 D34 -0.12379 0.00001 0.00000 0.00254 0.00254 -0.12125 D35 1.13432 0.00001 0.00000 0.00209 0.00209 1.13641 D36 -0.47461 -0.00002 0.00000 0.00366 0.00366 -0.47095 D37 3.05948 0.00003 0.00000 0.00118 0.00118 3.06066 D38 -1.87773 -0.00001 0.00000 0.00064 0.00064 -1.87710 D39 2.79652 -0.00003 0.00000 0.00220 0.00220 2.79872 D40 0.04742 0.00001 0.00000 -0.00028 -0.00028 0.04714 D41 -0.01473 0.00000 0.00000 0.00001 0.00001 -0.01473 D42 3.13231 0.00000 0.00000 -0.00005 -0.00005 3.13226 D43 3.12829 0.00001 0.00000 0.00011 0.00011 3.12840 D44 -0.00785 0.00000 0.00000 0.00005 0.00005 -0.00780 D45 0.00197 0.00000 0.00000 -0.00051 -0.00051 0.00146 D46 -3.13222 0.00000 0.00000 -0.00054 -0.00054 -3.13275 D47 3.13831 0.00000 0.00000 -0.00046 -0.00046 3.13786 D48 0.00413 0.00000 0.00000 -0.00048 -0.00048 0.00365 Item Value Threshold Converged? Maximum Force 0.000374 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005359 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy= 4.775324D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.066570 -0.240695 -0.300442 2 8 0 -1.832424 -1.357245 -1.155776 3 8 0 -1.744289 1.164062 -0.475078 4 6 0 1.960083 1.143624 -0.506027 5 6 0 0.779885 0.997958 0.340469 6 6 0 0.481833 -0.324915 0.882528 7 6 0 1.403511 -1.411104 0.559968 8 6 0 2.498804 -1.207252 -0.209540 9 6 0 2.786730 0.101997 -0.758664 10 1 0 2.153024 2.134104 -0.919106 11 1 0 1.171868 -2.394729 0.967469 12 1 0 3.190490 -2.017002 -0.442397 13 1 0 3.674933 0.210216 -1.377318 14 6 0 -0.095636 2.037998 0.496461 15 1 0 -0.005744 2.958049 -0.068271 16 1 0 -0.856647 2.079538 1.268041 17 6 0 -0.693897 -0.582996 1.545592 18 1 0 -1.250407 0.182636 2.073379 19 1 0 -0.943946 -1.581658 1.880846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425869 0.000000 3 O 1.451794 2.613064 0.000000 4 C 4.262926 4.589077 3.704558 0.000000 5 C 3.169753 3.822288 2.657849 1.459672 0.000000 6 C 2.810848 3.252103 3.002627 2.503980 1.460362 7 C 3.761864 3.663052 4.196599 2.823606 2.498133 8 C 4.667454 4.435921 4.868006 2.429968 2.849587 9 C 4.886913 4.860418 4.662460 1.353572 2.457288 10 H 4.881331 5.303709 4.040693 1.090372 2.182400 11 H 4.090836 3.822344 4.821816 3.913108 3.472334 12 H 5.550864 5.116038 5.871310 3.392272 3.938766 13 H 5.858996 5.730357 5.576005 2.138016 3.457259 14 C 3.116421 4.156199 2.103737 2.455782 1.368413 15 H 3.812200 4.810528 2.531091 2.710764 2.150869 16 H 3.050825 4.317233 2.159738 3.457921 2.169894 17 C 2.325778 3.032011 2.870304 3.772793 2.474625 18 H 2.545655 3.624557 2.775202 4.228957 2.791024 19 H 2.795798 3.171881 3.705389 4.643028 3.463925 6 7 8 9 10 6 C 0.000000 7 C 1.460596 0.000000 8 C 2.457499 1.354018 0.000000 9 C 2.861523 2.437531 1.448645 0.000000 10 H 3.476427 3.913813 3.433324 2.134662 0.000000 11 H 2.183459 1.089602 2.134528 3.438161 5.003215 12 H 3.457659 2.136619 1.090113 2.180184 4.305260 13 H 3.948311 3.397222 2.180872 1.087819 2.495499 14 C 2.462900 3.761353 4.214404 3.692082 2.658861 15 H 3.452478 4.633593 4.862350 4.053589 2.462334 16 H 2.778766 4.218324 4.923950 4.614368 3.720848 17 C 1.374264 2.460963 3.696420 4.230080 4.643526 18 H 2.162497 3.445824 4.604356 4.932083 4.934222 19 H 2.146832 2.698955 4.045048 4.870282 5.589083 11 12 13 14 15 11 H 0.000000 12 H 2.491030 0.000000 13 H 4.306866 2.463587 0.000000 14 C 4.634381 5.303122 4.590101 0.000000 15 H 5.577792 5.925117 4.776147 1.083281 0.000000 16 H 4.921817 6.007208 5.570234 1.084527 1.811504 17 C 2.664148 4.593140 5.315945 2.885862 3.951849 18 H 3.705842 5.557797 6.013905 2.694909 3.720050 19 H 2.443770 4.762409 5.929628 3.967123 5.028740 16 17 18 19 16 H 0.000000 17 C 2.681904 0.000000 18 H 2.098059 1.083723 0.000000 19 H 3.713153 1.082703 1.801034 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 -2.065721 -0.279449 -0.289206 2 8 0 -1.817498 -1.382279 -1.158261 3 8 0 -1.767443 1.132310 -0.449428 4 6 0 1.936566 1.173314 -0.498281 5 6 0 0.763133 0.998677 0.352129 6 6 0 0.489555 -0.334954 0.880559 7 6 0 1.427351 -1.402093 0.541302 8 6 0 2.515317 -1.171550 -0.231061 9 6 0 2.778959 0.148373 -0.766662 10 1 0 2.111152 2.171432 -0.901012 11 1 0 1.213929 -2.393933 0.938717 12 1 0 3.219055 -1.967108 -0.476388 13 1 0 3.662186 0.278187 -1.388280 14 6 0 -0.128580 2.022314 0.524087 15 1 0 -0.056623 2.950026 -0.030593 16 1 0 -0.886336 2.042603 1.299711 17 6 0 -0.678472 -0.619843 1.546255 18 1 0 -1.244868 0.130513 2.085344 19 1 0 -0.910408 -1.626206 1.871346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575590 0.8106852 0.6887566 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0561305998 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_afterfreeze_TSopt_test1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000391 -0.000145 0.000369 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540824871939E-02 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 0.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010271 0.000028952 -0.000023421 2 8 -0.000000918 -0.000001570 -0.000002906 3 8 -0.000014797 -0.000024518 -0.000011997 4 6 0.000007684 -0.000004285 -0.000009308 5 6 -0.000027195 0.000026389 -0.000001637 6 6 -0.000010336 -0.000007831 0.000014174 7 6 0.000004897 -0.000001782 -0.000003420 8 6 -0.000004520 -0.000006120 0.000004058 9 6 -0.000002202 0.000009563 -0.000000977 10 1 -0.000000064 0.000000159 -0.000000113 11 1 0.000000163 -0.000000190 0.000000137 12 1 0.000000147 -0.000000098 0.000000058 13 1 0.000000399 0.000000087 0.000000110 14 6 0.000045897 -0.000008107 0.000023412 15 1 -0.000009436 -0.000007963 -0.000004450 16 1 -0.000005155 0.000001892 -0.000001445 17 6 0.000025459 -0.000004305 0.000011688 18 1 -0.000002289 0.000003040 0.000000525 19 1 0.000002538 -0.000003311 0.000005511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045897 RMS 0.000012169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029898 RMS 0.000005547 Search for a saddle point. Step number 3 out of a maximum of 113 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 --- -0.02143 0.00288 0.00633 0.00828 0.01059 Eigenvalues --- 0.01305 0.01360 0.01585 0.01894 0.02013 Eigenvalues --- 0.02062 0.02272 0.02316 0.02748 0.02953 Eigenvalues --- 0.03046 0.03138 0.04061 0.04547 0.05032 Eigenvalues --- 0.05508 0.05928 0.06544 0.08474 0.10342 Eigenvalues --- 0.10883 0.10942 0.11101 0.11169 0.13776 Eigenvalues --- 0.14773 0.14970 0.16442 0.23815 0.25991 Eigenvalues --- 0.26149 0.26236 0.27173 0.27322 0.27755 Eigenvalues --- 0.28021 0.32070 0.36818 0.39373 0.41927 Eigenvalues --- 0.44468 0.51078 0.60983 0.63875 0.64497 Eigenvalues --- 0.71022 Eigenvectors required to have negative eigenvalues: R4 R3 D30 D27 D36 1 -0.67988 -0.45112 0.27760 0.23846 -0.20813 D39 R5 A30 R2 D35 1 -0.15739 -0.15067 0.09931 0.09093 -0.08322 RFO step: Lambda0=4.036068354D-08 Lambda=-4.33991402D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035959 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 R2 2.74349 -0.00002 0.00000 0.00006 0.00006 2.74355 R3 4.39508 0.00003 0.00000 0.00020 0.00020 4.39529 R4 3.97549 0.00001 0.00000 -0.00132 -0.00132 3.97417 R5 4.08131 0.00001 0.00000 0.00021 0.00021 4.08153 R6 2.75838 0.00001 0.00000 -0.00003 -0.00003 2.75835 R7 2.55788 0.00000 0.00000 0.00001 0.00001 2.55789 R8 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75968 0.00001 0.00000 -0.00005 -0.00005 2.75963 R10 2.58593 -0.00003 0.00000 0.00005 0.00005 2.58598 R11 2.76013 0.00000 0.00000 -0.00002 -0.00002 2.76011 R12 2.59698 -0.00001 0.00000 0.00003 0.00003 2.59701 R13 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R14 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R15 2.73754 0.00001 0.00000 -0.00001 -0.00001 2.73753 R16 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.04710 -0.00001 0.00000 0.00000 0.00000 2.04710 R19 2.04946 0.00000 0.00000 0.00002 0.00002 2.04948 R20 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R21 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.27718 0.00000 0.00000 -0.00003 -0.00003 2.27715 A2 1.83793 0.00000 0.00000 0.00001 0.00001 1.83794 A3 1.67787 0.00000 0.00000 -0.00002 -0.00002 1.67785 A4 2.11809 0.00000 0.00000 0.00008 0.00008 2.11817 A5 1.98701 0.00000 0.00000 -0.00003 -0.00003 1.98698 A6 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A7 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A8 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A9 2.06085 0.00000 0.00000 0.00002 0.00002 2.06087 A10 2.10316 0.00000 0.00000 0.00002 0.00002 2.10318 A11 2.11249 0.00000 0.00000 -0.00004 -0.00004 2.11244 A12 2.05204 0.00000 0.00000 0.00001 0.00001 2.05205 A13 2.12212 0.00000 0.00000 -0.00004 -0.00004 2.12208 A14 2.10222 0.00000 0.00000 0.00002 0.00002 2.10224 A15 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A16 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A19 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A20 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A21 2.09828 0.00000 0.00000 0.00000 0.00000 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A24 1.70422 0.00000 0.00000 0.00005 0.00005 1.70427 A25 1.74884 -0.00001 0.00000 -0.00063 -0.00063 1.74821 A26 2.13293 0.00000 0.00000 0.00000 0.00000 2.13292 A27 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16416 A28 1.97859 0.00000 0.00000 0.00000 0.00000 1.97859 A29 1.66527 0.00000 0.00000 -0.00008 -0.00008 1.66519 A30 1.55029 0.00000 0.00000 -0.00009 -0.00009 1.55020 A31 1.81854 0.00001 0.00000 0.00028 0.00028 1.81882 A32 2.14318 0.00000 0.00000 0.00001 0.00001 2.14318 A33 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A34 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 D1 -1.78151 0.00000 0.00000 -0.00004 -0.00004 -1.78155 D2 -2.34443 0.00000 0.00000 -0.00008 -0.00008 -2.34452 D3 0.24567 0.00000 0.00000 -0.00006 -0.00006 0.24561 D4 -0.31725 0.00000 0.00000 -0.00010 -0.00010 -0.31735 D5 1.24453 0.00000 0.00000 0.00004 0.00004 1.24457 D6 -2.89477 0.00000 0.00000 0.00004 0.00004 -2.89473 D7 -0.92423 0.00000 0.00000 0.00002 0.00002 -0.92421 D8 -1.11045 0.00000 0.00000 0.00008 0.00008 -1.11037 D9 1.03344 0.00000 0.00000 0.00007 0.00007 1.03352 D10 3.00398 0.00000 0.00000 0.00005 0.00005 3.00404 D11 0.69712 0.00000 0.00000 0.00016 0.00016 0.69728 D12 2.87510 0.00000 0.00000 -0.00001 -0.00001 2.87510 D13 -0.03388 0.00000 0.00000 -0.00023 -0.00023 -0.03411 D14 -3.05270 0.00000 0.00000 -0.00013 -0.00013 -3.05283 D15 3.11839 0.00000 0.00000 -0.00019 -0.00019 3.11819 D16 0.09956 0.00000 0.00000 -0.00009 -0.00009 0.09947 D17 0.02332 0.00000 0.00000 0.00004 0.00004 0.02336 D18 -3.12596 0.00000 0.00000 0.00004 0.00004 -3.12592 D19 -3.12941 0.00000 0.00000 0.00000 0.00000 -3.12942 D20 0.00450 0.00000 0.00000 0.00000 0.00000 0.00450 D21 0.02008 0.00000 0.00000 0.00030 0.00030 0.02039 D22 -2.99696 0.00000 0.00000 0.00044 0.00044 -2.99652 D23 3.03822 0.00000 0.00000 0.00020 0.00020 3.03842 D24 0.02117 0.00000 0.00000 0.00034 0.00034 0.02152 D25 1.97998 -0.00001 0.00000 -0.00052 -0.00052 1.97946 D26 0.10896 0.00001 0.00000 0.00022 0.00022 0.10918 D27 -2.89259 -0.00001 0.00000 0.00036 0.00036 -2.89223 D28 -1.03517 -0.00001 0.00000 -0.00042 -0.00042 -1.03559 D29 -2.90620 0.00001 0.00000 0.00032 0.00032 -2.90587 D30 0.37544 -0.00001 0.00000 0.00046 0.00046 0.37590 D31 0.00328 0.00000 0.00000 -0.00020 -0.00020 0.00308 D32 -3.13979 0.00000 0.00000 -0.00018 -0.00018 -3.13997 D33 3.02181 0.00000 0.00000 -0.00034 -0.00034 3.02147 D34 -0.12125 0.00000 0.00000 -0.00033 -0.00033 -0.12158 D35 1.13641 0.00000 0.00000 -0.00041 -0.00041 1.13601 D36 -0.47095 0.00000 0.00000 -0.00025 -0.00025 -0.47119 D37 3.06066 0.00000 0.00000 -0.00013 -0.00013 3.06053 D38 -1.87710 0.00000 0.00000 -0.00026 -0.00026 -1.87736 D39 2.79872 0.00000 0.00000 -0.00010 -0.00010 2.79863 D40 0.04714 0.00000 0.00000 0.00002 0.00002 0.04716 D41 -0.01473 0.00000 0.00000 0.00000 0.00000 -0.01472 D42 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D43 3.12840 0.00000 0.00000 -0.00001 -0.00001 3.12839 D44 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D45 0.00146 0.00000 0.00000 0.00008 0.00008 0.00154 D46 -3.13275 0.00000 0.00000 0.00008 0.00008 -3.13267 D47 3.13786 0.00000 0.00000 0.00007 0.00007 3.13793 D48 0.00365 0.00000 0.00000 0.00007 0.00007 0.00372 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000360 0.001200 YES Predicted change in Energy=-1.519192D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4518 -DE/DX = 0.0 ! ! R3 R(1,17) 2.3258 -DE/DX = 0.0 ! ! R4 R(3,14) 2.1037 -DE/DX = 0.0 ! ! R5 R(3,16) 2.1597 -DE/DX = 0.0 ! ! R6 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3536 -DE/DX = 0.0 ! ! R8 R(4,10) 1.0904 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4604 -DE/DX = 0.0 ! ! R10 R(5,14) 1.3684 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4606 -DE/DX = 0.0 ! ! R12 R(6,17) 1.3743 -DE/DX = 0.0 ! ! R13 R(7,8) 1.354 -DE/DX = 0.0 ! ! R14 R(7,11) 1.0896 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4486 -DE/DX = 0.0 ! ! R16 R(8,12) 1.0901 -DE/DX = 0.0 ! ! R17 R(9,13) 1.0878 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.4726 -DE/DX = 0.0 ! ! A2 A(2,1,17) 105.3054 -DE/DX = 0.0 ! ! A3 A(3,1,17) 96.1348 -DE/DX = 0.0 ! ! A4 A(1,3,14) 121.3575 -DE/DX = 0.0 ! ! A5 A(1,3,16) 113.8473 -DE/DX = 0.0 ! ! A6 A(5,4,9) 121.6837 -DE/DX = 0.0 ! ! A7 A(5,4,10) 116.9634 -DE/DX = 0.0 ! ! A8 A(9,4,10) 121.35 -DE/DX = 0.0 ! ! A9 A(4,5,6) 118.078 -DE/DX = 0.0 ! ! A10 A(4,5,14) 120.5021 -DE/DX = 0.0 ! ! A11 A(6,5,14) 121.0366 -DE/DX = 0.0 ! ! A12 A(5,6,7) 117.5735 -DE/DX = 0.0 ! ! A13 A(5,6,17) 121.5885 -DE/DX = 0.0 ! ! A14 A(7,6,17) 120.4485 -DE/DX = 0.0 ! ! A15 A(6,7,8) 121.6009 -DE/DX = 0.0 ! ! A16 A(6,7,11) 117.0383 -DE/DX = 0.0 ! ! A17 A(8,7,11) 121.3608 -DE/DX = 0.0 ! ! A18 A(7,8,9) 120.8151 -DE/DX = 0.0 ! ! A19 A(7,8,12) 121.5223 -DE/DX = 0.0 ! ! A20 A(9,8,12) 117.6619 -DE/DX = 0.0 ! ! A21 A(4,9,8) 120.2224 -DE/DX = 0.0 ! ! A22 A(4,9,13) 121.8866 -DE/DX = 0.0 ! ! A23 A(8,9,13) 117.8895 -DE/DX = 0.0 ! ! A24 A(3,14,5) 97.6444 -DE/DX = 0.0 ! ! A25 A(3,14,15) 100.201 -DE/DX = 0.0 ! ! A26 A(5,14,15) 122.2078 -DE/DX = 0.0 ! ! A27 A(5,14,16) 123.998 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.3648 -DE/DX = 0.0 ! ! A29 A(1,17,6) 95.413 -DE/DX = 0.0 ! ! A30 A(1,17,18) 88.8253 -DE/DX = 0.0 ! ! A31 A(1,17,19) 104.1949 -DE/DX = 0.0 ! ! A32 A(6,17,18) 122.795 -DE/DX = 0.0 ! ! A33 A(6,17,19) 121.3459 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.473 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -102.0732 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) -134.3262 -DE/DX = 0.0 ! ! D3 D(17,1,3,14) 14.0757 -DE/DX = 0.0 ! ! D4 D(17,1,3,16) -18.1773 -DE/DX = 0.0 ! ! D5 D(2,1,17,6) 71.3063 -DE/DX = 0.0 ! ! D6 D(2,1,17,18) -165.858 -DE/DX = 0.0 ! ! D7 D(2,1,17,19) -52.9543 -DE/DX = 0.0 ! ! D8 D(3,1,17,6) -63.6238 -DE/DX = 0.0 ! ! D9 D(3,1,17,18) 59.2119 -DE/DX = 0.0 ! ! D10 D(3,1,17,19) 172.1156 -DE/DX = 0.0 ! ! D11 D(1,3,14,5) 39.9419 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 164.7312 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -1.9413 -DE/DX = 0.0 ! ! D14 D(9,4,5,14) -174.907 -DE/DX = 0.0 ! ! D15 D(10,4,5,6) 178.6703 -DE/DX = 0.0 ! ! D16 D(10,4,5,14) 5.7046 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 1.3362 -DE/DX = 0.0 ! ! D18 D(5,4,9,13) -179.1041 -DE/DX = 0.0 ! ! D19 D(10,4,9,8) -179.3021 -DE/DX = 0.0 ! ! D20 D(10,4,9,13) 0.2576 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 1.1507 -DE/DX = 0.0 ! ! D22 D(4,5,6,17) -171.7133 -DE/DX = 0.0 ! ! D23 D(14,5,6,7) 174.077 -DE/DX = 0.0 ! ! D24 D(14,5,6,17) 1.213 -DE/DX = 0.0 ! ! D25 D(4,5,14,3) 113.4444 -DE/DX = 0.0 ! ! D26 D(4,5,14,15) 6.2427 -DE/DX = 0.0 ! ! D27 D(4,5,14,16) -165.7333 -DE/DX = 0.0 ! ! D28 D(6,5,14,3) -59.3111 -DE/DX = 0.0 ! ! D29 D(6,5,14,15) -166.5128 -DE/DX = 0.0 ! ! D30 D(6,5,14,16) 21.5112 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.1878 -DE/DX = 0.0 ! ! D32 D(5,6,7,11) -179.8966 -DE/DX = 0.0 ! ! D33 D(17,6,7,8) 173.1372 -DE/DX = 0.0 ! ! D34 D(17,6,7,11) -6.9472 -DE/DX = 0.0 ! ! D35 D(5,6,17,1) 65.1118 -DE/DX = 0.0 ! ! D36 D(5,6,17,18) -26.9833 -DE/DX = 0.0 ! ! D37 D(5,6,17,19) 175.3627 -DE/DX = 0.0 ! ! D38 D(7,6,17,1) -107.5498 -DE/DX = 0.0 ! ! D39 D(7,6,17,18) 160.3551 -DE/DX = 0.0 ! ! D40 D(7,6,17,19) 2.7011 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -0.8438 -DE/DX = 0.0 ! ! D42 D(6,7,8,12) 179.4651 -DE/DX = 0.0 ! ! D43 D(11,7,8,9) 179.2443 -DE/DX = 0.0 ! ! D44 D(11,7,8,12) -0.4468 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) 0.0834 -DE/DX = 0.0 ! ! D46 D(7,8,9,13) -179.4936 -DE/DX = 0.0 ! ! D47 D(12,8,9,4) 179.7861 -DE/DX = 0.0 ! ! D48 D(12,8,9,13) 0.2091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.066570 -0.240695 -0.300442 2 8 0 -1.832424 -1.357245 -1.155776 3 8 0 -1.744289 1.164062 -0.475078 4 6 0 1.960083 1.143624 -0.506027 5 6 0 0.779885 0.997958 0.340469 6 6 0 0.481833 -0.324915 0.882528 7 6 0 1.403511 -1.411104 0.559968 8 6 0 2.498804 -1.207252 -0.209540 9 6 0 2.786730 0.101997 -0.758664 10 1 0 2.153024 2.134104 -0.919106 11 1 0 1.171868 -2.394729 0.967469 12 1 0 3.190490 -2.017002 -0.442397 13 1 0 3.674933 0.210216 -1.377318 14 6 0 -0.095636 2.037998 0.496461 15 1 0 -0.005744 2.958049 -0.068271 16 1 0 -0.856647 2.079538 1.268041 17 6 0 -0.693897 -0.582996 1.545592 18 1 0 -1.250407 0.182636 2.073379 19 1 0 -0.943946 -1.581658 1.880846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425869 0.000000 3 O 1.451794 2.613064 0.000000 4 C 4.262926 4.589077 3.704558 0.000000 5 C 3.169753 3.822288 2.657849 1.459672 0.000000 6 C 2.810848 3.252103 3.002627 2.503980 1.460362 7 C 3.761864 3.663052 4.196599 2.823606 2.498133 8 C 4.667454 4.435921 4.868006 2.429968 2.849587 9 C 4.886913 4.860418 4.662460 1.353572 2.457288 10 H 4.881331 5.303709 4.040693 1.090372 2.182400 11 H 4.090836 3.822344 4.821816 3.913108 3.472334 12 H 5.550864 5.116038 5.871310 3.392272 3.938766 13 H 5.858996 5.730357 5.576005 2.138016 3.457259 14 C 3.116421 4.156199 2.103737 2.455782 1.368413 15 H 3.812200 4.810528 2.531091 2.710764 2.150869 16 H 3.050825 4.317233 2.159738 3.457921 2.169894 17 C 2.325778 3.032011 2.870304 3.772793 2.474625 18 H 2.545655 3.624557 2.775202 4.228957 2.791024 19 H 2.795798 3.171881 3.705389 4.643028 3.463925 6 7 8 9 10 6 C 0.000000 7 C 1.460596 0.000000 8 C 2.457499 1.354018 0.000000 9 C 2.861523 2.437531 1.448645 0.000000 10 H 3.476427 3.913813 3.433324 2.134662 0.000000 11 H 2.183459 1.089602 2.134528 3.438161 5.003215 12 H 3.457659 2.136619 1.090113 2.180184 4.305260 13 H 3.948311 3.397222 2.180872 1.087819 2.495499 14 C 2.462900 3.761353 4.214404 3.692082 2.658861 15 H 3.452478 4.633593 4.862350 4.053589 2.462334 16 H 2.778766 4.218324 4.923950 4.614368 3.720848 17 C 1.374264 2.460963 3.696420 4.230080 4.643526 18 H 2.162497 3.445824 4.604356 4.932083 4.934222 19 H 2.146832 2.698955 4.045048 4.870282 5.589083 11 12 13 14 15 11 H 0.000000 12 H 2.491030 0.000000 13 H 4.306866 2.463587 0.000000 14 C 4.634381 5.303122 4.590101 0.000000 15 H 5.577792 5.925117 4.776147 1.083281 0.000000 16 H 4.921817 6.007208 5.570234 1.084527 1.811504 17 C 2.664148 4.593140 5.315945 2.885862 3.951849 18 H 3.705842 5.557797 6.013905 2.694909 3.720050 19 H 2.443770 4.762409 5.929628 3.967123 5.028740 16 17 18 19 16 H 0.000000 17 C 2.681904 0.000000 18 H 2.098059 1.083723 0.000000 19 H 3.713153 1.082703 1.801034 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 -2.065721 -0.279449 -0.289206 2 8 0 -1.817498 -1.382279 -1.158261 3 8 0 -1.767443 1.132310 -0.449428 4 6 0 1.936566 1.173314 -0.498281 5 6 0 0.763133 0.998677 0.352129 6 6 0 0.489555 -0.334954 0.880559 7 6 0 1.427351 -1.402093 0.541302 8 6 0 2.515317 -1.171550 -0.231061 9 6 0 2.778959 0.148373 -0.766662 10 1 0 2.111152 2.171432 -0.901012 11 1 0 1.213929 -2.393933 0.938717 12 1 0 3.219055 -1.967108 -0.476388 13 1 0 3.662186 0.278187 -1.388280 14 6 0 -0.128580 2.022314 0.524087 15 1 0 -0.056623 2.950026 -0.030593 16 1 0 -0.886336 2.042603 1.299711 17 6 0 -0.678472 -0.619843 1.546255 18 1 0 -1.244868 0.130513 2.085344 19 1 0 -0.910408 -1.626206 1.871346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575590 0.8106852 0.6887566 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98978 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74637 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56406 -0.54221 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49623 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43957 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37831 -0.34188 -0.31063 Alpha virt. eigenvalues -- -0.03550 -0.00811 0.02268 0.03184 0.04511 Alpha virt. eigenvalues -- 0.09320 0.10420 0.14091 0.14310 0.15864 Alpha virt. eigenvalues -- 0.16927 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22496 0.22675 0.23312 0.28460 0.29404 Alpha virt. eigenvalues -- 0.30008 0.30522 0.33601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98978 1 1 S 1S 0.62513 -0.05902 0.05839 0.03920 -0.00584 2 1PX 0.12194 0.02340 0.01404 -0.03445 -0.01739 3 1PY 0.01074 0.16702 0.42137 0.08136 -0.00053 4 1PZ -0.18348 0.09967 0.09825 -0.05429 -0.04740 5 1D 0 -0.02562 -0.00849 -0.03369 -0.01124 -0.00119 6 1D+1 -0.01120 0.00764 0.00700 -0.00485 -0.00459 7 1D-1 0.04957 -0.02974 -0.05376 -0.00611 0.00755 8 1D+2 -0.08192 0.00797 -0.02459 -0.01970 -0.00527 9 1D-2 0.00390 0.01387 0.03386 0.00481 0.00161 10 2 O 1S 0.47505 -0.28162 -0.47914 -0.02369 0.05896 11 1PX -0.02952 0.02661 0.03268 -0.00839 -0.00905 12 1PY 0.22487 -0.07525 -0.09064 0.00982 0.01409 13 1PZ 0.14898 -0.05973 -0.10118 -0.01353 -0.00150 14 3 O 1S 0.39512 0.16882 0.59374 0.15443 0.03064 15 1PX -0.02489 0.01490 -0.04290 -0.05869 0.02193 16 1PY -0.23579 -0.03162 -0.17859 -0.06505 0.01463 17 1PZ 0.00755 0.03340 0.04036 -0.03081 0.00262 18 4 C 1S 0.02352 0.30734 -0.15126 0.14495 0.38237 19 1PX -0.01036 -0.03232 -0.00477 0.13178 -0.03110 20 1PY -0.00766 -0.09036 0.05322 -0.10980 0.01352 21 1PZ 0.00673 0.04646 -0.01381 -0.05435 0.01747 22 5 C 1S 0.06814 0.38386 -0.10949 -0.27885 0.29221 23 1PX -0.02352 0.01065 -0.04865 0.16610 0.03753 24 1PY -0.01770 -0.05943 0.03619 -0.04587 0.19153 25 1PZ 0.00483 -0.00585 0.01386 -0.08307 -0.08852 26 6 C 1S 0.09724 0.38054 -0.12654 -0.27210 -0.30986 27 1PX -0.03425 0.03690 -0.04710 0.15041 0.04026 28 1PY 0.00676 0.03567 0.01154 -0.08262 0.18565 29 1PZ -0.00916 -0.04392 0.02566 -0.06014 -0.06060 30 7 C 1S 0.03679 0.30311 -0.16211 0.14992 -0.36711 31 1PX -0.01453 0.00731 -0.01905 0.15426 0.03996 32 1PY 0.01570 0.10462 -0.04548 -0.00658 -0.01963 33 1PZ 0.00064 -0.03301 0.02460 -0.09603 -0.01959 34 8 C 1S 0.01744 0.28031 -0.16915 0.37490 -0.15809 35 1PX -0.00948 -0.07614 0.03866 -0.01531 0.08774 36 1PY 0.00541 0.07253 -0.03897 0.06651 0.07884 37 1PZ 0.00375 0.03008 -0.01483 -0.00706 -0.07867 38 9 C 1S 0.01504 0.27706 -0.16382 0.36629 0.17663 39 1PX -0.00850 -0.09264 0.04624 -0.03905 -0.04923 40 1PY -0.00031 -0.00291 0.00633 -0.04766 0.13502 41 1PZ 0.00493 0.06168 -0.03265 0.03946 -0.00473 42 10 H 1S 0.00663 0.09600 -0.04534 0.03484 0.17744 43 11 H 1S 0.01327 0.09192 -0.05026 0.03750 -0.16770 44 12 H 1S 0.00366 0.08048 -0.05194 0.14333 -0.06416 45 13 H 1S 0.00299 0.07876 -0.04969 0.13848 0.07082 46 14 C 1S 0.04403 0.20563 -0.00357 -0.33835 0.31406 47 1PX -0.00053 0.05323 -0.03956 -0.04405 0.08913 48 1PY -0.02945 -0.08544 0.00444 0.08568 -0.03177 49 1PZ -0.00115 -0.00992 0.00109 -0.01458 -0.04004 50 15 H 1S 0.01077 0.06882 -0.00173 -0.11753 0.14627 51 16 H 1S 0.02620 0.08189 0.01767 -0.15040 0.09585 52 17 C 1S 0.09888 0.18265 -0.02656 -0.30881 -0.30679 53 1PX -0.00116 0.08347 -0.03493 -0.07200 -0.09599 54 1PY 0.01568 0.03640 0.01520 -0.05431 0.02759 55 1PZ -0.04587 -0.04856 0.01267 0.04144 0.04128 56 18 H 1S 0.04546 0.07305 0.00807 -0.13950 -0.09540 57 19 H 1S 0.03503 0.05695 -0.01688 -0.10558 -0.14016 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74637 -0.71336 1 1 S 1S -0.04020 0.03300 -0.00720 -0.41624 -0.31026 2 1PX -0.01676 0.03053 0.00519 0.01561 0.02092 3 1PY 0.00278 -0.03429 0.01490 -0.00274 -0.00061 4 1PZ -0.05382 0.07898 -0.02605 -0.08777 -0.00341 5 1D 0 -0.00180 0.00709 -0.00204 -0.00192 0.00133 6 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 7 1D-1 0.00821 0.00405 0.00036 0.01272 -0.00115 8 1D+2 -0.00411 0.01051 0.00028 -0.00767 -0.00643 9 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 10 2 O 1S 0.06565 -0.01850 -0.00103 0.40022 0.31380 11 1PX -0.00670 0.00849 0.00029 0.03158 0.03583 12 1PY 0.00566 -0.00713 0.00752 -0.14194 -0.15223 13 1PZ -0.01141 0.02218 -0.01056 -0.13644 -0.11187 14 3 O 1S 0.05730 -0.05202 -0.03124 0.41795 0.29743 15 1PX 0.03513 0.04905 -0.00424 0.07432 0.01836 16 1PY 0.03707 0.03391 -0.03225 0.25295 0.15728 17 1PZ 0.00890 0.05780 -0.01114 -0.02197 -0.04158 18 4 C 1S -0.30080 -0.17148 -0.28635 -0.07340 0.10649 19 1PX -0.13941 0.14434 -0.05283 0.15117 -0.18564 20 1PY 0.06903 -0.04316 -0.17305 -0.07628 0.08893 21 1PZ 0.07017 -0.08809 0.08584 -0.08121 0.10126 22 5 C 1S 0.10900 -0.19981 0.21721 -0.14622 0.16038 23 1PX 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0.01953 0.23753 0.01685 -0.17201 -0.02070 45 13 H 1S 0.04239 -0.24989 -0.07395 -0.12847 -0.06250 46 14 C 1S 0.00243 0.03787 0.02875 -0.02397 -0.01990 47 1PX 0.18275 0.15987 0.14521 -0.05424 0.04849 48 1PY 0.14394 -0.09788 0.07655 0.13253 0.01234 49 1PZ -0.00627 -0.21858 0.17730 -0.08441 -0.15186 50 15 H 1S 0.10694 0.05581 0.00500 0.12886 0.06985 51 16 H 1S -0.11051 -0.18920 0.02607 -0.05188 -0.11258 52 17 C 1S -0.01312 -0.05461 -0.01162 -0.02088 -0.01031 53 1PX 0.09840 -0.16796 -0.10458 -0.05106 -0.02999 54 1PY -0.10088 0.12063 0.04546 -0.17559 -0.06268 55 1PZ 0.01523 0.19109 -0.02767 -0.00365 0.00902 56 18 H 1S -0.10207 0.16662 0.04973 -0.10168 -0.02819 57 19 H 1S 0.05071 -0.04615 -0.02490 0.13927 0.04935 26 27 28 29 30 O O O O V Eigenvalues -- -0.39987 -0.37831 -0.34188 -0.31063 -0.03550 1 1 S 1S -0.12804 -0.12388 0.40065 0.22307 0.06949 2 1PX 0.05683 0.10176 -0.09561 -0.19450 -0.18875 3 1PY 0.01820 -0.02371 -0.07408 0.03685 -0.04974 4 1PZ -0.07154 -0.01432 0.26016 0.00820 -0.01156 5 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19 1PX 0.96210 20 1PY 1.04600 21 1PZ 0.96200 22 5 C 1S 1.08720 23 1PX 1.00760 24 1PY 0.98687 25 1PZ 1.06000 26 6 C 1S 1.09042 27 1PX 0.90025 28 1PY 0.93297 29 1PZ 0.88486 30 7 C 1S 1.11259 31 1PX 1.01257 32 1PY 1.06602 33 1PZ 1.05180 34 8 C 1S 1.10848 35 1PX 0.99534 36 1PY 1.01002 37 1PZ 0.94450 38 9 C 1S 1.10591 39 1PX 1.06236 40 1PY 0.98567 41 1PZ 1.05505 42 10 H 1S 0.85647 43 11 H 1S 0.83821 44 12 H 1S 0.85744 45 13 H 1S 0.84640 46 14 C 1S 1.13724 47 1PX 0.94330 48 1PY 1.02698 49 1PZ 0.99424 50 15 H 1S 0.85258 51 16 H 1S 0.84882 52 17 C 1S 1.12810 53 1PX 1.09152 54 1PY 1.17044 55 1PZ 1.13947 56 18 H 1S 0.82666 57 19 H 1S 0.82641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.808444 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.621926 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.645491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079368 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141676 0.000000 6 C 0.000000 0.000000 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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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101761 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852582 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848823 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529537 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826661 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 0.826406 Mulliken charges: 1 1 S 1.191556 2 O -0.621926 3 O -0.645491 4 C -0.079368 5 C -0.141676 6 C 0.191495 7 C -0.242978 8 C -0.058332 9 C -0.208988 10 H 0.143531 11 H 0.161789 12 H 0.142556 13 H 0.153602 14 C -0.101761 15 H 0.147418 16 H 0.151177 17 C -0.529537 18 H 0.173339 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191556 2 O -0.621926 3 O -0.645491 4 C 0.064163 5 C -0.141676 6 C 0.191495 7 C -0.081189 8 C 0.084224 9 C -0.055386 14 C 0.196834 17 C -0.182605 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4357 Y= 1.3966 Z= 2.4959 Tot= 2.8931 N-N= 3.410561305998D+02 E-N=-6.106924912524D+02 KE=-3.438836044564D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910247 2 O -1.097432 -1.073424 3 O -1.081538 -0.901367 4 O -1.015905 -1.014818 5 O -0.989779 -1.004422 6 O -0.902943 -0.910541 7 O -0.846325 -0.860944 8 O -0.773038 -0.778208 9 O -0.746369 -0.663280 10 O -0.713357 -0.678473 11 O -0.633009 -0.623534 12 O -0.610612 -0.581182 13 O -0.591280 -0.608816 14 O -0.564062 -0.456991 15 O -0.542214 -0.411893 16 O -0.534579 -0.438570 17 O -0.527154 -0.524020 18 O -0.517159 -0.439317 19 O -0.510286 -0.510922 20 O -0.496230 -0.483941 21 O -0.478674 -0.444179 22 O -0.454120 -0.442703 23 O -0.439573 -0.332684 24 O -0.433494 -0.429616 25 O -0.424417 -0.287681 26 O -0.399870 -0.381552 27 O -0.378309 -0.372117 28 O -0.341881 -0.293120 29 O -0.310630 -0.335617 30 V -0.035495 -0.293181 31 V -0.008113 -0.172486 32 V 0.022684 -0.138796 33 V 0.031840 -0.272263 34 V 0.045110 -0.197302 35 V 0.093202 -0.224351 36 V 0.104203 -0.046575 37 V 0.140909 -0.216705 38 V 0.143098 -0.210929 39 V 0.158637 -0.229729 40 V 0.169269 -0.198190 41 V 0.181681 -0.213825 42 V 0.187313 -0.207660 43 V 0.193699 -0.211948 44 V 0.206806 -0.223446 45 V 0.208172 -0.236772 46 V 0.212834 -0.253225 47 V 0.214346 -0.248357 48 V 0.214707 -0.242330 49 V 0.223186 -0.221087 50 V 0.224963 -0.220850 51 V 0.226746 -0.233524 52 V 0.233118 -0.242226 53 V 0.284600 -0.064571 54 V 0.294036 -0.120916 55 V 0.300078 -0.096006 56 V 0.305225 -0.103165 57 V 0.336005 -0.038828 Total kinetic energy from orbitals=-3.438836044564D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C8H8O2S1|LH3115|20-Feb-201 8|0||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint||Title Card Required||0,1|S,-2.0665696003,-0.2406 950912,-0.3004424081|O,-1.8324237516,-1.357244571,-1.1557758176|O,-1.7 442894377,1.1640621211,-0.4750777142|C,1.9600827731,1.1436242344,-0.50 60268423|C,0.7798848884,0.997958236,0.3404693005|C,0.481833212,-0.3249 151582,0.8825279991|C,1.4035107575,-1.4111039009,0.5599675774|C,2.4988 038434,-1.2072522043,-0.2095397947|C,2.7867296071,0.1019973492,-0.7586 640596|H,2.1530244836,2.1341043338,-0.9191059204|H,1.171868134,-2.3947 28945,0.9674685111|H,3.1904895098,-2.0170018386,-0.4423973985|H,3.6749 333349,0.210215629,-1.3773184012|C,-0.0956358552,2.0379982234,0.496461 2624|H,-0.0057441348,2.9580491009,-0.0682713686|H,-0.856646901,2.07953 76846,1.2680408719|C,-0.6938968212,-0.5829959475,1.5455921689|H,-1.250 4073685,0.182636058,2.0733790773|H,-0.9439456736,-1.5816583137,1.88084 59566||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0054082|RMSD=8.624e-00 9|RMSF=1.217e-005|Dipole=0.175787,0.5576717,0.9765597|PG=C01 [X(C8H8O2 S1)]||@ TIME GOES, YOU SAY? AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:21:27 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_afterfreeze_TSopt_test1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,-2.0665696003,-0.2406950912,-0.3004424081 O,0,-1.8324237516,-1.357244571,-1.1557758176 O,0,-1.7442894377,1.1640621211,-0.4750777142 C,0,1.9600827731,1.1436242344,-0.5060268423 C,0,0.7798848884,0.997958236,0.3404693005 C,0,0.481833212,-0.3249151582,0.8825279991 C,0,1.4035107575,-1.4111039009,0.5599675774 C,0,2.4988038434,-1.2072522043,-0.2095397947 C,0,2.7867296071,0.1019973492,-0.7586640596 H,0,2.1530244836,2.1341043338,-0.9191059204 H,0,1.171868134,-2.394728945,0.9674685111 H,0,3.1904895098,-2.0170018386,-0.4423973985 H,0,3.6749333349,0.210215629,-1.3773184012 C,0,-0.0956358552,2.0379982234,0.4964612624 H,0,-0.0057441348,2.9580491009,-0.0682713686 H,0,-0.856646901,2.0795376846,1.2680408719 C,0,-0.6938968212,-0.5829959475,1.5455921689 H,0,-1.2504073685,0.182636058,2.0733790773 H,0,-0.9439456736,-1.5816583137,1.8808459566 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4518 calculate D2E/DX2 analytically ! ! R3 R(1,17) 2.3258 calculate D2E/DX2 analytically ! ! R4 R(3,14) 2.1037 calculate D2E/DX2 analytically ! ! R5 R(3,16) 2.1597 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.4597 calculate D2E/DX2 analytically ! ! R7 R(4,9) 1.3536 calculate D2E/DX2 analytically ! ! R8 R(4,10) 1.0904 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4604 calculate D2E/DX2 analytically ! ! R10 R(5,14) 1.3684 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.4606 calculate D2E/DX2 analytically ! ! R12 R(6,17) 1.3743 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.354 calculate D2E/DX2 analytically ! ! R14 R(7,11) 1.0896 calculate D2E/DX2 analytically ! ! R15 R(8,9) 1.4486 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.0901 calculate D2E/DX2 analytically ! ! R17 R(9,13) 1.0878 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0845 calculate D2E/DX2 analytically ! ! R20 R(17,18) 1.0837 calculate D2E/DX2 analytically ! ! R21 R(17,19) 1.0827 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 130.4726 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 105.3054 calculate D2E/DX2 analytically ! ! A3 A(3,1,17) 96.1348 calculate D2E/DX2 analytically ! ! A4 A(1,3,14) 121.3575 calculate D2E/DX2 analytically ! ! A5 A(1,3,16) 113.8473 calculate D2E/DX2 analytically ! ! A6 A(5,4,9) 121.6837 calculate D2E/DX2 analytically ! ! A7 A(5,4,10) 116.9634 calculate D2E/DX2 analytically ! ! A8 A(9,4,10) 121.35 calculate D2E/DX2 analytically ! ! A9 A(4,5,6) 118.078 calculate D2E/DX2 analytically ! ! A10 A(4,5,14) 120.5021 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 121.0366 calculate D2E/DX2 analytically ! ! A12 A(5,6,7) 117.5735 calculate D2E/DX2 analytically ! ! A13 A(5,6,17) 121.5885 calculate D2E/DX2 analytically ! ! A14 A(7,6,17) 120.4485 calculate D2E/DX2 analytically ! ! A15 A(6,7,8) 121.6009 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 117.0383 calculate D2E/DX2 analytically ! ! A17 A(8,7,11) 121.3608 calculate D2E/DX2 analytically ! ! A18 A(7,8,9) 120.8151 calculate D2E/DX2 analytically ! ! A19 A(7,8,12) 121.5223 calculate D2E/DX2 analytically ! ! A20 A(9,8,12) 117.6619 calculate D2E/DX2 analytically ! ! A21 A(4,9,8) 120.2224 calculate D2E/DX2 analytically ! ! A22 A(4,9,13) 121.8866 calculate D2E/DX2 analytically ! ! A23 A(8,9,13) 117.8895 calculate D2E/DX2 analytically ! ! A24 A(3,14,5) 97.6444 calculate D2E/DX2 analytically ! ! A25 A(3,14,15) 100.201 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 122.2078 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 123.998 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.3648 calculate D2E/DX2 analytically ! ! A29 A(1,17,6) 95.413 calculate D2E/DX2 analytically ! ! A30 A(1,17,18) 88.8253 calculate D2E/DX2 analytically ! ! A31 A(1,17,19) 104.1949 calculate D2E/DX2 analytically ! ! A32 A(6,17,18) 122.795 calculate D2E/DX2 analytically ! ! A33 A(6,17,19) 121.3459 calculate D2E/DX2 analytically ! ! A34 A(18,17,19) 112.473 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,14) -102.0732 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,16) -134.3262 calculate D2E/DX2 analytically ! ! D3 D(17,1,3,14) 14.0757 calculate D2E/DX2 analytically ! ! D4 D(17,1,3,16) -18.1773 calculate D2E/DX2 analytically ! ! D5 D(2,1,17,6) 71.3063 calculate D2E/DX2 analytically ! ! D6 D(2,1,17,18) -165.858 calculate D2E/DX2 analytically ! ! D7 D(2,1,17,19) -52.9543 calculate D2E/DX2 analytically ! ! D8 D(3,1,17,6) -63.6238 calculate D2E/DX2 analytically ! ! D9 D(3,1,17,18) 59.2119 calculate D2E/DX2 analytically ! ! D10 D(3,1,17,19) 172.1156 calculate D2E/DX2 analytically ! ! D11 D(1,3,14,5) 39.9419 calculate D2E/DX2 analytically ! ! D12 D(1,3,14,15) 164.7312 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,6) -1.9413 calculate D2E/DX2 analytically ! ! D14 D(9,4,5,14) -174.907 calculate D2E/DX2 analytically ! ! D15 D(10,4,5,6) 178.6703 calculate D2E/DX2 analytically ! ! D16 D(10,4,5,14) 5.7046 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,8) 1.3362 calculate D2E/DX2 analytically ! ! D18 D(5,4,9,13) -179.1041 calculate D2E/DX2 analytically ! ! D19 D(10,4,9,8) -179.3021 calculate D2E/DX2 analytically ! ! D20 D(10,4,9,13) 0.2576 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,7) 1.1507 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,17) -171.7133 calculate D2E/DX2 analytically ! ! D23 D(14,5,6,7) 174.077 calculate D2E/DX2 analytically ! ! D24 D(14,5,6,17) 1.213 calculate D2E/DX2 analytically ! ! D25 D(4,5,14,3) 113.4444 calculate D2E/DX2 analytically ! ! D26 D(4,5,14,15) 6.2427 calculate D2E/DX2 analytically ! ! D27 D(4,5,14,16) -165.7333 calculate D2E/DX2 analytically ! ! D28 D(6,5,14,3) -59.3111 calculate D2E/DX2 analytically ! ! D29 D(6,5,14,15) -166.5128 calculate D2E/DX2 analytically ! ! D30 D(6,5,14,16) 21.5112 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.1878 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,11) -179.8966 calculate D2E/DX2 analytically ! ! D33 D(17,6,7,8) 173.1372 calculate D2E/DX2 analytically ! ! D34 D(17,6,7,11) -6.9472 calculate D2E/DX2 analytically ! ! D35 D(5,6,17,1) 65.1118 calculate D2E/DX2 analytically ! ! D36 D(5,6,17,18) -26.9833 calculate D2E/DX2 analytically ! ! D37 D(5,6,17,19) 175.3627 calculate D2E/DX2 analytically ! ! D38 D(7,6,17,1) -107.5498 calculate D2E/DX2 analytically ! ! D39 D(7,6,17,18) 160.3551 calculate D2E/DX2 analytically ! ! D40 D(7,6,17,19) 2.7011 calculate D2E/DX2 analytically ! ! D41 D(6,7,8,9) -0.8438 calculate D2E/DX2 analytically ! ! D42 D(6,7,8,12) 179.4651 calculate D2E/DX2 analytically ! ! D43 D(11,7,8,9) 179.2443 calculate D2E/DX2 analytically ! ! D44 D(11,7,8,12) -0.4468 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,4) 0.0834 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,13) -179.4936 calculate D2E/DX2 analytically ! ! D47 D(12,8,9,4) 179.7861 calculate D2E/DX2 analytically ! ! D48 D(12,8,9,13) 0.2091 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 -2.066570 -0.240695 -0.300442 2 8 0 -1.832424 -1.357245 -1.155776 3 8 0 -1.744289 1.164062 -0.475078 4 6 0 1.960083 1.143624 -0.506027 5 6 0 0.779885 0.997958 0.340469 6 6 0 0.481833 -0.324915 0.882528 7 6 0 1.403511 -1.411104 0.559968 8 6 0 2.498804 -1.207252 -0.209540 9 6 0 2.786730 0.101997 -0.758664 10 1 0 2.153024 2.134104 -0.919106 11 1 0 1.171868 -2.394729 0.967469 12 1 0 3.190490 -2.017002 -0.442397 13 1 0 3.674933 0.210216 -1.377318 14 6 0 -0.095636 2.037998 0.496461 15 1 0 -0.005744 2.958049 -0.068271 16 1 0 -0.856647 2.079538 1.268041 17 6 0 -0.693897 -0.582996 1.545592 18 1 0 -1.250407 0.182636 2.073379 19 1 0 -0.943946 -1.581658 1.880846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.425869 0.000000 3 O 1.451794 2.613064 0.000000 4 C 4.262926 4.589077 3.704558 0.000000 5 C 3.169753 3.822288 2.657849 1.459672 0.000000 6 C 2.810848 3.252103 3.002627 2.503980 1.460362 7 C 3.761864 3.663052 4.196599 2.823606 2.498133 8 C 4.667454 4.435921 4.868006 2.429968 2.849587 9 C 4.886913 4.860418 4.662460 1.353572 2.457288 10 H 4.881331 5.303709 4.040693 1.090372 2.182400 11 H 4.090836 3.822344 4.821816 3.913108 3.472334 12 H 5.550864 5.116038 5.871310 3.392272 3.938766 13 H 5.858996 5.730357 5.576005 2.138016 3.457259 14 C 3.116421 4.156199 2.103737 2.455782 1.368413 15 H 3.812200 4.810528 2.531091 2.710764 2.150869 16 H 3.050825 4.317233 2.159738 3.457921 2.169894 17 C 2.325778 3.032011 2.870304 3.772793 2.474625 18 H 2.545655 3.624557 2.775202 4.228957 2.791024 19 H 2.795798 3.171881 3.705389 4.643028 3.463925 6 7 8 9 10 6 C 0.000000 7 C 1.460596 0.000000 8 C 2.457499 1.354018 0.000000 9 C 2.861523 2.437531 1.448645 0.000000 10 H 3.476427 3.913813 3.433324 2.134662 0.000000 11 H 2.183459 1.089602 2.134528 3.438161 5.003215 12 H 3.457659 2.136619 1.090113 2.180184 4.305260 13 H 3.948311 3.397222 2.180872 1.087819 2.495499 14 C 2.462900 3.761353 4.214404 3.692082 2.658861 15 H 3.452478 4.633593 4.862350 4.053589 2.462334 16 H 2.778766 4.218324 4.923950 4.614368 3.720848 17 C 1.374264 2.460963 3.696420 4.230080 4.643526 18 H 2.162497 3.445824 4.604356 4.932083 4.934222 19 H 2.146832 2.698955 4.045048 4.870282 5.589083 11 12 13 14 15 11 H 0.000000 12 H 2.491030 0.000000 13 H 4.306866 2.463587 0.000000 14 C 4.634381 5.303122 4.590101 0.000000 15 H 5.577792 5.925117 4.776147 1.083281 0.000000 16 H 4.921817 6.007208 5.570234 1.084527 1.811504 17 C 2.664148 4.593140 5.315945 2.885862 3.951849 18 H 3.705842 5.557797 6.013905 2.694909 3.720050 19 H 2.443770 4.762409 5.929628 3.967123 5.028740 16 17 18 19 16 H 0.000000 17 C 2.681904 0.000000 18 H 2.098059 1.083723 0.000000 19 H 3.713153 1.082703 1.801034 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 -2.065721 -0.279449 -0.289206 2 8 0 -1.817498 -1.382279 -1.158261 3 8 0 -1.767443 1.132310 -0.449428 4 6 0 1.936566 1.173314 -0.498281 5 6 0 0.763133 0.998677 0.352129 6 6 0 0.489555 -0.334954 0.880559 7 6 0 1.427351 -1.402093 0.541302 8 6 0 2.515317 -1.171550 -0.231061 9 6 0 2.778959 0.148373 -0.766662 10 1 0 2.111152 2.171432 -0.901012 11 1 0 1.213929 -2.393933 0.938717 12 1 0 3.219055 -1.967108 -0.476388 13 1 0 3.662186 0.278187 -1.388280 14 6 0 -0.128580 2.022314 0.524087 15 1 0 -0.056623 2.950026 -0.030593 16 1 0 -0.886336 2.042603 1.299711 17 6 0 -0.678472 -0.619843 1.546255 18 1 0 -1.244868 0.130513 2.085344 19 1 0 -0.910408 -1.626206 1.871346 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575590 0.8106852 0.6887566 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -3.903646649369 -0.528083022786 -0.546520865308 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 -3.434573836834 -2.612128292979 -2.188795520214 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 -3.339982526275 2.139755251676 -0.849295213494 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 3.659579654279 2.217241483953 -0.941615550007 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 1.442112265512 1.887226676661 0.665427403949 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 0.925125512070 -0.632971750212 1.664015954581 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 2.697301744422 -2.649571577469 1.022911774166 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 4.753260000159 -2.213908674280 -0.436641386817 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 5.251471330248 0.280384423496 -1.448781718262 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 3.989499001311 4.103411360195 -1.702665518380 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 2.293993874095 -4.523877163963 1.773917309514 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 6.083132889281 -3.717295613934 -0.900243741733 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 6.920528693242 0.525697139710 -2.623468779303 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 -0.242980234001 3.821619991818 0.990380998817 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 -0.107001702013 5.574741718372 -0.057811847999 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 -1.674932433721 3.859959999024 2.456097147580 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 -1.282127016873 -1.171332911359 2.921998398996 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 -2.352460277989 0.246634016384 3.940729387948 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.720422284318 -3.073084736437 3.536330504440 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0561305998 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\lh3115\computational lab\3rdyear\TSS\ex3\ex3_endoform_afterfreeze_TSopt_test1.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) = -0.540824871797E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.75D-02 Max=8.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.76D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.80D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.90D-05 Max=9.21D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.25D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.61D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.31D-07 Max=5.56D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.26D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.30D-09 Max=4.01D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98978 Alpha occ. eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74637 -0.71336 Alpha occ. eigenvalues -- -0.63301 -0.61061 -0.59128 -0.56406 -0.54221 Alpha occ. eigenvalues -- -0.53458 -0.52715 -0.51716 -0.51029 -0.49623 Alpha occ. eigenvalues -- -0.47867 -0.45412 -0.43957 -0.43349 -0.42442 Alpha occ. eigenvalues -- -0.39987 -0.37831 -0.34188 -0.31063 Alpha virt. eigenvalues -- -0.03550 -0.00811 0.02268 0.03184 0.04511 Alpha virt. eigenvalues -- 0.09320 0.10420 0.14091 0.14310 0.15864 Alpha virt. eigenvalues -- 0.16927 0.18168 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21471 0.22319 Alpha virt. eigenvalues -- 0.22496 0.22675 0.23312 0.28460 0.29404 Alpha virt. eigenvalues -- 0.30008 0.30522 0.33601 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08154 -1.01591 -0.98978 1 1 S 1S 0.62513 -0.05902 0.05839 0.03920 -0.00584 2 1PX 0.12194 0.02340 0.01404 -0.03445 -0.01739 3 1PY 0.01074 0.16702 0.42137 0.08136 -0.00053 4 1PZ -0.18348 0.09967 0.09825 -0.05429 -0.04740 5 1D 0 -0.02562 -0.00849 -0.03369 -0.01124 -0.00119 6 1D+1 -0.01120 0.00764 0.00700 -0.00485 -0.00459 7 1D-1 0.04957 -0.02974 -0.05376 -0.00611 0.00755 8 1D+2 -0.08192 0.00797 -0.02459 -0.01970 -0.00527 9 1D-2 0.00390 0.01387 0.03386 0.00481 0.00161 10 2 O 1S 0.47505 -0.28162 -0.47914 -0.02369 0.05896 11 1PX -0.02952 0.02661 0.03268 -0.00839 -0.00905 12 1PY 0.22487 -0.07525 -0.09064 0.00982 0.01409 13 1PZ 0.14898 -0.05973 -0.10118 -0.01353 -0.00150 14 3 O 1S 0.39512 0.16882 0.59374 0.15443 0.03064 15 1PX -0.02489 0.01490 -0.04290 -0.05869 0.02193 16 1PY -0.23579 -0.03162 -0.17859 -0.06505 0.01463 17 1PZ 0.00755 0.03340 0.04036 -0.03081 0.00262 18 4 C 1S 0.02352 0.30734 -0.15126 0.14495 0.38237 19 1PX -0.01036 -0.03232 -0.00477 0.13178 -0.03110 20 1PY -0.00766 -0.09036 0.05322 -0.10980 0.01352 21 1PZ 0.00673 0.04646 -0.01381 -0.05435 0.01747 22 5 C 1S 0.06814 0.38386 -0.10949 -0.27885 0.29221 23 1PX -0.02352 0.01065 -0.04865 0.16611 0.03753 24 1PY -0.01770 -0.05943 0.03619 -0.04587 0.19153 25 1PZ 0.00483 -0.00585 0.01386 -0.08307 -0.08852 26 6 C 1S 0.09724 0.38054 -0.12654 -0.27210 -0.30986 27 1PX -0.03425 0.03690 -0.04710 0.15041 0.04026 28 1PY 0.00676 0.03567 0.01154 -0.08262 0.18565 29 1PZ -0.00916 -0.04392 0.02566 -0.06014 -0.06060 30 7 C 1S 0.03679 0.30311 -0.16211 0.14992 -0.36711 31 1PX -0.01453 0.00731 -0.01905 0.15426 0.03996 32 1PY 0.01570 0.10462 -0.04548 -0.00658 -0.01963 33 1PZ 0.00064 -0.03301 0.02460 -0.09603 -0.01959 34 8 C 1S 0.01744 0.28031 -0.16915 0.37490 -0.15809 35 1PX -0.00948 -0.07614 0.03866 -0.01531 0.08774 36 1PY 0.00541 0.07253 -0.03897 0.06651 0.07884 37 1PZ 0.00375 0.03008 -0.01483 -0.00706 -0.07867 38 9 C 1S 0.01504 0.27706 -0.16382 0.36629 0.17663 39 1PX -0.00850 -0.09264 0.04624 -0.03905 -0.04923 40 1PY -0.00031 -0.00291 0.00633 -0.04766 0.13502 41 1PZ 0.00493 0.06168 -0.03265 0.03946 -0.00473 42 10 H 1S 0.00663 0.09600 -0.04534 0.03484 0.17744 43 11 H 1S 0.01327 0.09192 -0.05026 0.03750 -0.16770 44 12 H 1S 0.00366 0.08048 -0.05194 0.14333 -0.06416 45 13 H 1S 0.00299 0.07876 -0.04969 0.13848 0.07082 46 14 C 1S 0.04403 0.20563 -0.00357 -0.33835 0.31406 47 1PX -0.00053 0.05323 -0.03956 -0.04405 0.08913 48 1PY -0.02945 -0.08544 0.00444 0.08568 -0.03177 49 1PZ -0.00115 -0.00992 0.00109 -0.01458 -0.04004 50 15 H 1S 0.01077 0.06882 -0.00173 -0.11753 0.14627 51 16 H 1S 0.02620 0.08189 0.01767 -0.15040 0.09585 52 17 C 1S 0.09888 0.18265 -0.02656 -0.30881 -0.30679 53 1PX -0.00116 0.08347 -0.03493 -0.07200 -0.09599 54 1PY 0.01568 0.03640 0.01520 -0.05431 0.02759 55 1PZ -0.04587 -0.04856 0.01267 0.04144 0.04128 56 18 H 1S 0.04546 0.07305 0.00807 -0.13950 -0.09540 57 19 H 1S 0.03503 0.05695 -0.01688 -0.10558 -0.14016 6 7 8 9 10 O O O O O Eigenvalues -- -0.90294 -0.84632 -0.77304 -0.74637 -0.71336 1 1 S 1S -0.04020 0.03300 -0.00720 -0.41624 -0.31026 2 1PX -0.01676 0.03053 0.00519 0.01561 0.02092 3 1PY 0.00278 -0.03429 0.01490 -0.00274 -0.00061 4 1PZ -0.05382 0.07898 -0.02605 -0.08777 -0.00341 5 1D 0 -0.00180 0.00709 -0.00204 -0.00192 0.00133 6 1D+1 -0.00519 0.00551 -0.00104 -0.00489 0.00107 7 1D-1 0.00821 0.00405 0.00036 0.01272 -0.00115 8 1D+2 -0.00411 0.01051 0.00028 -0.00767 -0.00643 9 1D-2 0.00227 -0.00062 0.00223 0.00006 -0.00124 10 2 O 1S 0.06565 -0.01850 -0.00103 0.40022 0.31380 11 1PX -0.00670 0.00849 0.00029 0.03158 0.03583 12 1PY 0.00566 -0.00713 0.00752 -0.14194 -0.15223 13 1PZ -0.01141 0.02218 -0.01056 -0.13644 -0.11187 14 3 O 1S 0.05730 -0.05202 -0.03124 0.41795 0.29743 15 1PX 0.03513 0.04905 -0.00424 0.07432 0.01836 16 1PY 0.03707 0.03391 -0.03225 0.25295 0.15728 17 1PZ 0.00890 0.05780 -0.01114 -0.02197 -0.04158 18 4 C 1S -0.30080 -0.17148 -0.28635 -0.07340 0.10649 19 1PX -0.13941 0.14434 -0.05283 0.15117 -0.18564 20 1PY 0.06903 -0.04316 -0.17305 -0.07628 0.08893 21 1PZ 0.07017 -0.08809 0.08584 -0.08121 0.10126 22 5 C 1S 0.10900 -0.19981 0.21721 -0.14622 0.16038 23 1PX -0.13700 -0.17438 -0.10176 -0.08230 0.11984 24 1PY 0.14118 0.14461 -0.25722 -0.06302 0.03440 25 1PZ 0.04164 0.06547 0.14593 0.06731 -0.08908 26 6 C 1S -0.13611 -0.18346 0.20374 0.16164 -0.13084 27 1PX 0.14829 -0.22225 0.01416 0.04669 -0.09423 28 1PY 0.01976 -0.00018 0.30590 -0.10023 0.13131 29 1PZ -0.08524 0.12749 -0.08086 0.02874 0.05407 30 7 C 1S 0.28027 -0.19859 -0.29881 0.04922 -0.12700 31 1PX 0.16261 0.12123 0.01987 -0.15541 0.18482 32 1PY -0.05315 -0.07516 0.18808 0.06577 -0.06207 33 1PZ -0.08800 -0.06446 -0.06068 0.09170 -0.09866 34 8 C 1S 0.30181 0.27577 0.10335 -0.14682 0.19176 35 1PX -0.08475 0.16806 0.14123 -0.00152 0.04878 36 1PY -0.14292 0.05051 0.14544 0.10884 -0.12682 37 1PZ 0.09581 -0.12545 -0.13062 -0.02693 0.00520 38 9 C 1S -0.26376 0.30212 0.10921 0.16773 -0.18828 39 1PX 0.03367 0.11951 0.06536 0.05370 -0.07114 40 1PY -0.20567 -0.15410 -0.22694 0.06331 -0.09161 41 1PZ 0.03406 -0.03764 0.02124 -0.05291 0.07410 42 10 H 1S -0.12567 -0.06558 -0.24988 -0.04239 0.05753 43 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0.00000 0.85258 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 0.84882 52 17 C 1S 0.00000 1.12810 53 1PX 0.00000 0.00000 1.09152 54 1PY 0.00000 0.00000 0.00000 1.17044 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.13947 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 0.82666 57 19 H 1S 0.00000 0.82641 Gross orbital populations: 1 1 1 S 1S 1.87477 2 1PX 0.83035 3 1PY 0.77141 4 1PZ 0.85483 5 1D 0 0.07089 6 1D+1 0.01592 7 1D-1 0.12713 8 1D+2 0.18498 9 1D-2 0.07816 10 2 O 1S 1.87481 11 1PX 1.64451 12 1PY 1.47304 13 1PZ 1.62958 14 3 O 1S 1.88458 15 1PX 1.62495 16 1PY 1.42173 17 1PZ 1.71422 18 4 C 1S 1.10927 19 1PX 0.96210 20 1PY 1.04600 21 1PZ 0.96200 22 5 C 1S 1.08720 23 1PX 1.00760 24 1PY 0.98687 25 1PZ 1.06000 26 6 C 1S 1.09042 27 1PX 0.90025 28 1PY 0.93297 29 1PZ 0.88486 30 7 C 1S 1.11259 31 1PX 1.01257 32 1PY 1.06602 33 1PZ 1.05180 34 8 C 1S 1.10848 35 1PX 0.99534 36 1PY 1.01002 37 1PZ 0.94450 38 9 C 1S 1.10591 39 1PX 1.06236 40 1PY 0.98567 41 1PZ 1.05505 42 10 H 1S 0.85647 43 11 H 1S 0.83821 44 12 H 1S 0.85744 45 13 H 1S 0.84640 46 14 C 1S 1.13724 47 1PX 0.94330 48 1PY 1.02698 49 1PZ 0.99424 50 15 H 1S 0.85258 51 16 H 1S 0.84882 52 17 C 1S 1.12810 53 1PX 1.09152 54 1PY 1.17044 55 1PZ 1.13947 56 18 H 1S 0.82666 57 19 H 1S 0.82641 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 4.808444 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.621926 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.645491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.079368 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141676 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.808505 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 4.242978 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.058332 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.208988 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856469 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.838211 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857444 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 0.846398 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.101761 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.852582 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.848823 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.529537 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.826661 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 0.826406 Mulliken charges: 1 1 S 1.191556 2 O -0.621926 3 O -0.645491 4 C -0.079368 5 C -0.141676 6 C 0.191495 7 C -0.242978 8 C -0.058332 9 C -0.208988 10 H 0.143531 11 H 0.161789 12 H 0.142556 13 H 0.153602 14 C -0.101761 15 H 0.147418 16 H 0.151177 17 C -0.529537 18 H 0.173339 19 H 0.173594 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.191556 2 O -0.621926 3 O -0.645491 4 C 0.064163 5 C -0.141676 6 C 0.191495 7 C -0.081189 8 C 0.084224 9 C -0.055386 14 C 0.196834 17 C -0.182605 APT charges: 1 1 S 1.084018 2 O -0.584801 3 O -0.518663 4 C 0.002062 5 C -0.388839 6 C 0.421621 7 C -0.377223 8 C 0.092081 9 C -0.388638 10 H 0.161291 11 H 0.181016 12 H 0.172882 13 H 0.194627 14 C 0.034762 15 H 0.187715 16 H 0.133696 17 C -0.820234 18 H 0.186413 19 H 0.226203 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.084018 2 O -0.584801 3 O -0.518663 4 C 0.163353 5 C -0.388839 6 C 0.421621 7 C -0.196207 8 C 0.264964 9 C -0.194012 14 C 0.356173 17 C -0.407617 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4357 Y= 1.3966 Z= 2.4959 Tot= 2.8931 N-N= 3.410561305998D+02 E-N=-6.106924912741D+02 KE=-3.438836044522D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166872 -0.910247 2 O -1.097432 -1.073424 3 O -1.081538 -0.901367 4 O -1.015905 -1.014818 5 O -0.989779 -1.004422 6 O -0.902943 -0.910541 7 O -0.846325 -0.860944 8 O -0.773038 -0.778208 9 O -0.746369 -0.663280 10 O -0.713357 -0.678473 11 O -0.633009 -0.623534 12 O -0.610612 -0.581182 13 O -0.591280 -0.608816 14 O -0.564062 -0.456991 15 O -0.542214 -0.411893 16 O -0.534579 -0.438570 17 O -0.527154 -0.524020 18 O -0.517159 -0.439317 19 O -0.510286 -0.510922 20 O -0.496230 -0.483941 21 O -0.478674 -0.444179 22 O -0.454120 -0.442703 23 O -0.439573 -0.332684 24 O -0.433494 -0.429616 25 O -0.424417 -0.287681 26 O -0.399870 -0.381552 27 O -0.378309 -0.372117 28 O -0.341881 -0.293120 29 O -0.310630 -0.335617 30 V -0.035495 -0.293181 31 V -0.008113 -0.172486 32 V 0.022684 -0.138796 33 V 0.031840 -0.272263 34 V 0.045110 -0.197302 35 V 0.093202 -0.224351 36 V 0.104203 -0.046575 37 V 0.140909 -0.216705 38 V 0.143098 -0.210929 39 V 0.158637 -0.229729 40 V 0.169269 -0.198190 41 V 0.181681 -0.213825 42 V 0.187313 -0.207660 43 V 0.193698 -0.211948 44 V 0.206806 -0.223446 45 V 0.208172 -0.236772 46 V 0.212834 -0.253225 47 V 0.214346 -0.248357 48 V 0.214707 -0.242330 49 V 0.223186 -0.221087 50 V 0.224963 -0.220850 51 V 0.226746 -0.233524 52 V 0.233118 -0.242226 53 V 0.284600 -0.064571 54 V 0.294036 -0.120916 55 V 0.300078 -0.096006 56 V 0.305225 -0.103165 57 V 0.336005 -0.038828 Total kinetic energy from orbitals=-3.438836044522D+01 Exact polarizability: 132.270 -0.508 127.188 -18.924 -2.750 59.965 Approx polarizability: 99.462 -5.280 124.281 -19.039 1.577 50.882 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 --- -332.8352 -1.7755 -1.5504 -0.2502 0.0098 0.6418 Low frequencies --- 2.0299 63.4554 84.0944 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2295760 16.0879435 44.7318601 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 -- -332.8352 63.4554 84.0944 Red. masses -- 7.0568 7.4364 5.2933 Frc consts -- 0.4606 0.0176 0.0221 IR Inten -- 32.6912 1.6163 0.0353 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 0.01 0.13 0.10 -0.02 -0.04 -0.08 0.02 0.00 2 8 0.03 0.05 0.02 0.42 0.14 -0.16 -0.17 0.14 -0.16 3 8 0.30 0.10 0.15 -0.08 0.04 0.14 -0.11 0.04 0.13 4 6 -0.05 -0.01 0.01 -0.16 -0.09 -0.15 -0.06 -0.07 -0.16 5 6 -0.03 -0.07 -0.04 -0.06 -0.01 0.02 -0.01 -0.06 -0.08 6 6 0.00 0.00 -0.06 -0.03 0.02 0.10 0.06 -0.05 -0.01 7 6 -0.01 0.02 0.02 -0.03 0.01 0.15 0.20 0.02 0.17 8 6 0.01 0.02 0.01 -0.12 -0.06 0.00 0.22 0.04 0.20 9 6 0.00 0.00 0.02 -0.21 -0.11 -0.18 0.06 -0.01 -0.01 10 1 -0.05 0.00 0.02 -0.21 -0.12 -0.26 -0.18 -0.11 -0.32 11 1 0.00 0.02 0.02 0.04 0.05 0.29 0.30 0.05 0.31 12 1 0.00 0.01 0.02 -0.13 -0.07 0.01 0.34 0.10 0.38 13 1 0.00 0.04 0.04 -0.30 -0.18 -0.32 0.03 -0.01 -0.04 14 6 -0.32 -0.17 -0.22 -0.01 0.02 0.07 0.01 -0.06 -0.03 15 1 -0.44 -0.26 -0.40 -0.04 0.00 0.04 -0.04 -0.06 -0.05 16 1 0.05 0.00 0.14 0.04 0.05 0.12 0.09 -0.04 0.05 17 6 -0.22 -0.01 -0.26 -0.03 0.04 0.10 0.05 -0.08 -0.05 18 1 0.03 -0.04 0.06 -0.07 0.06 0.03 -0.01 -0.10 -0.09 19 1 -0.15 -0.02 -0.25 -0.03 0.06 0.15 0.08 -0.09 -0.04 4 5 6 A A A Frequencies -- 115.0483 176.7440 224.0053 Red. masses -- 6.5560 8.9316 4.8676 Frc consts -- 0.0511 0.1644 0.1439 IR Inten -- 2.6424 1.3649 19.1833 Atom AN X Y Z X Y Z X Y Z 1 16 0.08 0.07 -0.10 -0.10 0.18 -0.03 0.02 0.06 -0.01 2 8 -0.21 -0.10 0.04 0.31 -0.05 0.38 -0.01 0.11 -0.06 3 8 0.28 0.01 -0.18 -0.10 0.16 -0.18 -0.05 0.06 -0.11 4 6 -0.16 0.01 -0.05 -0.11 -0.05 -0.09 -0.02 -0.01 0.08 5 6 -0.03 -0.01 0.13 -0.08 -0.11 -0.06 -0.07 -0.07 -0.01 6 6 0.03 -0.02 0.13 -0.03 -0.15 -0.10 0.07 -0.05 0.12 7 6 0.10 0.03 0.15 0.06 -0.08 -0.07 0.04 -0.06 -0.03 8 6 -0.02 0.04 -0.02 0.14 0.03 0.08 -0.02 -0.03 -0.09 9 6 -0.19 0.02 -0.17 0.03 0.04 0.02 0.02 0.03 0.06 10 1 -0.25 0.00 -0.11 -0.24 -0.07 -0.18 0.00 0.03 0.17 11 1 0.25 0.06 0.29 0.09 -0.10 -0.12 0.03 -0.08 -0.09 12 1 0.01 0.08 -0.03 0.27 0.11 0.19 -0.08 -0.03 -0.24 13 1 -0.32 0.01 -0.36 0.04 0.10 0.05 0.08 0.10 0.16 14 6 -0.04 -0.03 0.19 -0.03 -0.11 0.09 -0.20 -0.15 -0.20 15 1 -0.06 0.00 0.23 -0.01 -0.03 0.22 -0.27 -0.22 -0.34 16 1 -0.02 -0.08 0.21 -0.03 -0.19 0.09 -0.15 -0.06 -0.15 17 6 0.02 -0.08 0.06 -0.01 -0.16 -0.08 0.20 -0.03 0.31 18 1 -0.08 -0.12 0.01 0.01 -0.20 0.00 0.14 -0.01 0.19 19 1 0.02 -0.10 0.00 -0.04 -0.19 -0.19 0.21 -0.01 0.36 7 8 9 A A A Frequencies -- 242.6565 295.1976 304.6757 Red. masses -- 3.9078 14.1932 9.0981 Frc consts -- 0.1356 0.7287 0.4976 IR Inten -- 0.1944 59.8687 71.4189 Atom AN X Y Z X Y Z X Y Z 1 16 -0.12 0.01 -0.01 -0.21 -0.09 0.32 0.31 0.00 0.18 2 8 0.06 0.01 0.03 0.15 0.34 -0.22 -0.12 0.06 -0.02 3 8 -0.08 0.01 -0.03 0.27 -0.22 -0.48 -0.34 0.09 -0.25 4 6 0.14 0.04 0.16 -0.05 0.01 -0.05 -0.01 -0.01 0.07 5 6 0.10 0.02 0.11 0.01 -0.01 0.04 -0.06 0.02 0.03 6 6 0.09 0.02 0.09 -0.04 -0.04 -0.02 -0.04 -0.02 -0.04 7 6 0.15 0.05 0.16 -0.02 0.00 -0.04 0.01 -0.01 0.05 8 6 -0.03 -0.03 -0.12 0.04 0.06 0.06 -0.01 -0.03 0.02 9 6 -0.04 -0.04 -0.13 -0.02 0.04 -0.03 -0.07 -0.04 -0.02 10 1 0.27 0.09 0.36 -0.15 -0.01 -0.15 0.04 0.00 0.11 11 1 0.28 0.10 0.37 -0.02 -0.03 -0.10 0.06 0.02 0.14 12 1 -0.12 -0.07 -0.25 0.12 0.09 0.15 0.03 -0.01 0.07 13 1 -0.14 -0.07 -0.27 -0.07 0.02 -0.11 -0.12 -0.04 -0.09 14 6 -0.02 -0.04 -0.09 0.09 0.02 0.09 0.04 0.09 -0.04 15 1 -0.04 -0.09 -0.18 0.20 0.09 0.21 0.22 0.11 0.02 16 1 -0.07 -0.01 -0.14 -0.09 -0.07 -0.09 -0.18 0.11 -0.26 17 6 -0.04 -0.04 -0.13 -0.03 -0.01 0.03 -0.08 -0.18 -0.16 18 1 -0.07 -0.08 -0.11 0.10 0.00 0.15 -0.05 -0.33 0.09 19 1 -0.05 -0.07 -0.24 -0.01 0.00 0.07 -0.02 -0.27 -0.36 10 11 12 A A A Frequencies -- 348.7476 420.3095 434.6964 Red. masses -- 2.7510 2.6371 2.5783 Frc consts -- 0.1971 0.2745 0.2870 IR Inten -- 15.2267 2.6974 9.3434 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 -0.01 2 8 0.03 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.00 3 8 0.09 -0.02 0.07 0.02 -0.01 -0.03 -0.01 0.01 0.01 4 6 -0.05 -0.01 0.01 0.03 -0.02 -0.09 0.06 0.01 0.05 5 6 -0.05 0.01 0.03 0.00 0.13 -0.09 0.09 0.11 0.12 6 6 -0.06 0.01 0.04 0.06 0.15 -0.01 0.03 0.07 -0.03 7 6 -0.03 0.03 -0.01 -0.03 0.06 0.06 -0.10 -0.01 -0.13 8 6 -0.02 0.02 0.01 -0.07 -0.10 -0.03 0.09 -0.01 0.15 9 6 -0.02 0.02 0.01 0.04 -0.07 0.10 -0.08 -0.08 -0.10 10 1 -0.06 -0.01 -0.01 0.10 -0.07 -0.17 0.07 -0.03 -0.02 11 1 -0.03 0.01 -0.04 -0.12 0.10 0.12 -0.26 -0.04 -0.27 12 1 -0.02 0.02 0.02 -0.22 -0.19 -0.15 0.26 0.05 0.46 13 1 -0.02 0.04 0.02 0.16 -0.09 0.26 -0.29 -0.19 -0.41 14 6 0.10 0.17 -0.16 -0.11 0.02 0.09 -0.10 -0.02 -0.02 15 1 0.29 0.05 -0.34 -0.32 0.10 0.21 -0.21 -0.04 -0.08 16 1 0.04 0.44 -0.24 -0.01 -0.21 0.20 -0.11 -0.07 -0.03 17 6 0.02 -0.24 0.05 0.11 -0.11 -0.05 0.08 -0.02 0.02 18 1 -0.12 -0.43 0.14 -0.06 -0.33 0.07 0.09 -0.11 0.14 19 1 0.17 -0.34 -0.15 0.32 -0.22 -0.22 0.11 -0.07 -0.12 13 14 15 A A A Frequencies -- 448.0210 490.0671 558.0216 Red. masses -- 2.8207 4.8925 6.7872 Frc consts -- 0.3336 0.6923 1.2452 IR Inten -- 6.0991 0.6670 1.6878 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 2 8 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 3 8 -0.06 0.01 -0.03 -0.03 0.01 -0.01 0.00 0.00 0.01 4 6 -0.09 -0.05 -0.12 0.17 0.04 -0.10 0.02 0.34 -0.11 5 6 0.11 0.01 0.19 0.15 -0.10 -0.08 0.15 -0.04 -0.07 6 6 0.12 0.03 0.21 -0.16 0.04 0.11 0.14 -0.07 -0.05 7 6 -0.02 -0.01 -0.06 -0.13 0.16 0.02 -0.11 -0.30 0.15 8 6 0.00 0.01 -0.03 -0.11 0.18 0.05 -0.24 0.08 0.14 9 6 0.07 0.04 0.07 0.16 0.05 -0.14 -0.22 0.12 0.12 10 1 -0.36 -0.14 -0.46 0.10 0.08 -0.02 0.01 0.31 -0.13 11 1 -0.19 -0.09 -0.37 -0.05 0.11 -0.03 -0.13 -0.30 0.09 12 1 -0.13 -0.04 -0.23 -0.16 0.07 0.18 -0.10 0.23 0.00 13 1 0.09 0.07 0.10 0.16 -0.12 -0.15 -0.17 -0.14 0.13 14 6 0.03 -0.02 -0.02 0.07 -0.21 0.00 0.12 -0.10 -0.07 15 1 -0.07 -0.16 -0.26 -0.12 -0.15 0.09 0.07 -0.11 -0.10 16 1 0.08 0.11 0.02 0.14 -0.40 0.09 0.13 -0.12 -0.07 17 6 -0.06 0.03 -0.07 -0.13 -0.12 0.13 0.14 -0.03 -0.10 18 1 -0.04 0.01 -0.02 -0.27 -0.30 0.23 0.14 -0.03 -0.10 19 1 -0.18 0.00 -0.23 0.02 -0.21 -0.01 0.11 -0.03 -0.13 16 17 18 A A A Frequencies -- 702.7133 711.0712 747.8228 Red. masses -- 1.1900 2.2705 1.1286 Frc consts -- 0.3462 0.6764 0.3719 IR Inten -- 23.5544 0.2387 5.8965 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 2 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 3 8 0.02 0.00 0.03 0.01 -0.01 0.01 -0.01 0.01 -0.01 4 6 0.01 0.00 -0.01 0.02 0.01 0.03 0.01 0.01 0.01 5 6 0.03 0.02 0.05 -0.12 -0.05 -0.17 0.03 0.02 0.04 6 6 -0.02 -0.01 -0.04 0.12 0.04 0.20 -0.03 -0.01 -0.05 7 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.01 0.00 0.01 8 6 -0.01 0.00 -0.01 0.04 0.01 0.05 0.00 0.00 0.01 9 6 0.03 0.01 0.02 -0.02 -0.01 -0.04 0.01 0.00 0.01 10 1 -0.17 -0.08 -0.27 0.13 0.06 0.22 -0.06 -0.03 -0.11 11 1 -0.01 0.00 0.00 -0.32 -0.15 -0.53 -0.05 -0.02 -0.07 12 1 -0.10 -0.04 -0.13 -0.04 -0.01 -0.08 -0.06 -0.03 -0.09 13 1 -0.05 -0.04 -0.10 -0.12 -0.04 -0.18 -0.06 -0.03 -0.10 14 6 -0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 15 1 0.36 0.21 0.41 0.17 0.17 0.29 -0.15 -0.09 -0.18 16 1 -0.46 -0.23 -0.45 -0.08 -0.10 -0.08 0.12 0.07 0.12 17 6 0.00 -0.01 0.00 -0.02 -0.01 -0.06 -0.01 -0.05 -0.03 18 1 -0.03 0.01 -0.06 -0.28 -0.02 -0.30 -0.35 0.04 -0.49 19 1 0.06 0.02 0.10 0.10 0.01 0.10 0.35 0.08 0.59 19 20 21 A A A Frequencies -- 812.6033 821.9174 854.0250 Red. masses -- 1.2637 5.8139 2.9238 Frc consts -- 0.4916 2.3141 1.2564 IR Inten -- 41.5779 3.1802 32.3769 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.03 -0.01 2 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.08 0.05 3 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.12 0.02 4 6 0.04 0.02 0.05 -0.02 0.23 -0.06 0.11 0.08 -0.08 5 6 -0.02 -0.01 -0.05 0.10 -0.03 -0.05 -0.01 0.14 -0.01 6 6 -0.03 -0.01 -0.05 -0.10 0.05 0.06 -0.06 -0.10 0.07 7 6 0.03 0.01 0.05 0.10 0.17 -0.12 0.05 -0.16 0.00 8 6 0.03 0.01 0.04 0.22 -0.26 -0.08 0.03 -0.03 -0.01 9 6 0.03 0.01 0.05 -0.28 -0.04 0.20 0.06 0.01 -0.03 10 1 -0.17 -0.07 -0.26 0.10 0.16 -0.13 0.15 0.03 -0.18 11 1 -0.13 -0.05 -0.20 -0.01 0.23 0.00 0.17 -0.18 0.00 12 1 -0.27 -0.12 -0.43 0.28 -0.16 -0.11 0.10 0.05 -0.08 13 1 -0.33 -0.13 -0.48 -0.26 0.07 0.19 0.06 -0.13 -0.06 14 6 0.01 0.02 0.01 0.11 -0.11 -0.05 -0.07 0.13 -0.01 15 1 -0.09 -0.02 -0.06 0.02 -0.05 0.05 -0.51 0.14 -0.02 16 1 0.16 0.05 0.15 0.13 -0.29 -0.02 -0.12 -0.15 -0.03 17 6 0.00 0.00 0.03 -0.14 0.00 0.09 -0.10 -0.07 0.07 18 1 0.20 0.00 0.24 -0.30 -0.15 0.12 -0.11 0.12 -0.17 19 1 -0.11 -0.02 -0.13 -0.04 -0.05 0.02 -0.55 0.02 -0.03 22 23 24 A A A Frequencies -- 894.1612 898.3086 948.7488 Red. masses -- 2.8200 2.0031 1.5131 Frc consts -- 1.3284 0.9524 0.8025 IR Inten -- 58.1662 45.6324 4.0346 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 0.04 -0.03 0.02 0.03 -0.02 0.00 0.00 0.00 2 8 -0.02 0.13 0.09 -0.01 0.08 0.05 0.00 0.00 0.00 3 8 -0.01 -0.20 0.02 -0.01 -0.13 0.02 0.00 -0.01 0.00 4 6 -0.02 -0.05 0.11 -0.06 -0.03 -0.05 0.03 0.04 -0.08 5 6 -0.04 -0.06 -0.05 0.02 0.00 0.05 -0.02 -0.01 0.00 6 6 0.03 0.04 0.01 -0.04 0.00 -0.09 -0.02 0.02 0.00 7 6 -0.07 0.05 -0.08 0.04 0.08 0.08 0.01 -0.08 -0.02 8 6 -0.04 0.01 -0.02 0.03 0.02 0.07 0.04 -0.02 0.02 9 6 0.02 0.02 0.07 -0.05 -0.02 -0.04 0.05 0.02 0.00 10 1 -0.31 -0.12 -0.20 0.22 0.10 0.41 0.16 0.09 0.12 11 1 0.20 0.19 0.42 -0.35 -0.06 -0.45 0.10 -0.04 0.11 12 1 0.03 0.02 0.17 -0.26 -0.12 -0.30 -0.03 -0.02 -0.17 13 1 -0.26 -0.01 -0.33 0.15 0.08 0.25 -0.04 -0.12 -0.15 14 6 0.05 -0.06 0.00 0.01 -0.05 0.01 -0.07 -0.04 0.09 15 1 -0.08 -0.15 -0.15 -0.01 -0.14 -0.15 0.32 -0.21 -0.22 16 1 0.01 -0.10 -0.04 -0.10 -0.01 -0.11 -0.22 0.48 -0.12 17 6 0.07 0.05 -0.05 0.04 0.00 -0.01 -0.04 0.09 0.02 18 1 -0.20 -0.02 -0.25 0.10 0.07 -0.04 -0.35 -0.27 0.13 19 1 0.03 -0.02 -0.30 -0.09 0.01 -0.10 0.28 -0.08 -0.16 25 26 27 A A A Frequencies -- 958.9796 962.0457 985.2742 Red. masses -- 1.5530 1.5215 1.6856 Frc consts -- 0.8415 0.8297 0.9641 IR Inten -- 3.9078 2.9467 2.9912 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 4 6 0.00 -0.03 0.08 -0.10 -0.07 -0.06 -0.05 -0.02 -0.06 5 6 0.02 0.00 0.00 0.04 0.02 0.03 0.01 0.01 0.02 6 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.02 7 6 0.05 -0.09 0.06 -0.03 -0.05 -0.06 0.06 0.01 0.09 8 6 0.00 0.01 -0.02 0.04 0.04 0.05 -0.08 -0.03 -0.13 9 6 -0.02 0.01 -0.06 0.03 0.02 0.05 0.07 0.03 0.11 10 1 -0.23 -0.09 -0.17 0.25 0.10 0.49 0.16 0.07 0.25 11 1 -0.06 -0.16 -0.22 0.22 0.03 0.27 -0.21 -0.10 -0.34 12 1 0.13 0.11 -0.03 -0.17 -0.03 -0.33 0.36 0.16 0.51 13 1 0.14 0.19 0.22 -0.19 0.03 -0.25 -0.27 -0.09 -0.41 14 6 0.03 0.03 -0.05 0.04 0.03 -0.07 0.01 0.00 -0.01 15 1 -0.19 0.11 0.11 -0.22 0.16 0.17 -0.03 0.01 0.01 16 1 0.14 -0.24 0.09 0.10 -0.36 0.03 0.00 -0.05 -0.01 17 6 -0.03 0.12 0.02 0.00 0.02 0.01 -0.01 0.01 0.00 18 1 -0.37 -0.34 0.22 -0.13 -0.08 0.00 0.01 -0.04 0.08 19 1 0.39 -0.10 -0.21 0.10 -0.02 -0.04 0.07 -0.01 0.02 28 29 30 A A A Frequencies -- 1037.4979 1054.7516 1106.2001 Red. masses -- 1.3557 1.2912 1.7957 Frc consts -- 0.8598 0.8463 1.2947 IR Inten -- 112.2511 6.1954 5.1968 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 8 -0.01 0.04 0.03 0.01 -0.04 -0.03 0.00 0.00 0.00 3 8 -0.02 -0.07 0.00 0.02 0.04 0.01 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.06 0.01 5 6 0.00 0.00 0.00 -0.02 -0.01 -0.04 0.02 0.02 -0.02 6 6 0.03 0.01 0.04 0.00 0.00 0.01 0.01 -0.04 0.00 7 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 0.05 -0.03 8 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.16 -0.02 9 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.11 0.09 10 1 0.02 0.01 0.00 -0.04 -0.02 -0.02 0.46 -0.25 -0.25 11 1 0.07 0.00 0.07 0.00 0.00 -0.01 0.50 -0.15 -0.30 12 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 0.27 -0.12 13 1 0.01 -0.01 0.01 -0.01 0.04 0.01 -0.03 -0.32 0.11 14 6 0.00 0.02 0.00 0.09 0.03 0.08 -0.01 -0.01 0.01 15 1 0.01 0.03 0.03 -0.43 -0.23 -0.41 0.05 -0.02 -0.02 16 1 0.02 0.01 0.03 -0.50 -0.29 -0.47 -0.02 0.05 0.00 17 6 -0.09 -0.01 -0.08 -0.01 0.01 -0.02 0.00 0.02 0.00 18 1 0.46 -0.05 0.56 0.05 -0.01 0.08 -0.05 -0.03 0.00 19 1 0.39 0.06 0.52 0.08 0.00 0.05 0.05 -0.02 -0.04 31 32 33 A A A Frequencies -- 1167.2147 1185.8065 1194.5137 Red. masses -- 1.3587 13.5160 1.0619 Frc consts -- 1.0906 11.1977 0.8927 IR Inten -- 6.2927 185.2172 2.8782 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.01 -0.01 -0.01 0.40 0.16 0.00 -0.01 0.00 2 8 0.00 0.02 0.01 0.10 -0.45 -0.35 0.00 0.01 0.01 3 8 0.00 0.01 0.00 -0.06 -0.34 0.05 0.00 0.00 0.00 4 6 -0.01 -0.07 0.03 0.00 -0.03 0.01 -0.01 0.01 0.00 5 6 0.05 0.05 -0.06 0.00 0.05 0.00 0.02 0.03 -0.02 6 6 -0.02 0.08 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 7 6 -0.01 -0.06 0.02 -0.01 -0.01 0.00 -0.02 0.00 0.01 8 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 10 1 0.27 -0.17 -0.14 0.22 -0.11 -0.12 0.25 -0.09 -0.15 11 1 -0.28 0.06 0.16 -0.05 0.02 0.07 0.24 -0.12 -0.12 12 1 0.31 0.38 -0.31 0.05 0.08 -0.05 -0.34 -0.41 0.34 13 1 -0.13 0.54 -0.06 -0.07 0.31 -0.04 -0.14 0.62 -0.08 14 6 0.00 -0.04 0.02 -0.04 -0.07 -0.04 -0.01 0.00 0.01 15 1 0.16 -0.09 -0.07 0.16 0.01 0.11 0.03 -0.01 -0.01 16 1 -0.02 0.05 -0.02 0.21 0.15 0.18 -0.01 0.04 0.00 17 6 -0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 18 1 0.05 0.04 -0.02 -0.01 0.01 -0.04 -0.03 -0.03 0.02 19 1 -0.18 0.03 0.09 0.01 0.03 0.13 0.02 -0.01 -0.01 34 35 36 A A A Frequencies -- 1272.7785 1307.3361 1322.7784 Red. masses -- 1.3231 1.1620 1.1884 Frc consts -- 1.2628 1.1701 1.2251 IR Inten -- 1.4723 20.4019 25.6325 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 -0.03 0.01 -0.04 -0.02 0.03 0.03 -0.01 -0.02 5 6 0.06 0.05 -0.06 0.03 0.04 -0.03 0.04 -0.03 -0.02 6 6 -0.04 0.10 0.00 0.04 0.02 -0.03 0.03 -0.06 -0.01 7 6 -0.01 -0.03 0.01 0.03 -0.03 -0.01 -0.01 0.04 0.00 8 6 -0.01 -0.03 0.01 0.01 0.04 -0.01 -0.01 0.02 0.00 9 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.05 0.02 10 1 -0.54 0.19 0.31 -0.08 0.00 0.05 -0.20 0.07 0.11 11 1 0.57 -0.27 -0.30 -0.07 0.03 0.04 -0.08 0.06 0.04 12 1 0.05 0.04 -0.04 -0.14 -0.15 0.13 0.05 0.10 -0.06 13 1 -0.03 0.08 0.00 0.03 -0.19 0.03 -0.07 0.20 -0.01 14 6 -0.01 -0.03 0.02 0.00 0.00 0.01 0.02 -0.02 0.00 15 1 0.10 -0.05 -0.03 0.18 -0.08 -0.12 -0.47 0.22 0.32 16 1 -0.01 0.08 -0.01 0.03 -0.14 0.03 -0.12 0.58 -0.16 17 6 -0.01 -0.03 0.01 0.02 0.00 -0.01 0.02 0.01 -0.01 18 1 0.09 0.11 -0.05 -0.30 -0.44 0.26 -0.13 -0.20 0.10 19 1 -0.07 0.00 0.02 -0.52 0.24 0.34 -0.14 0.08 0.10 37 38 39 A A A Frequencies -- 1359.2509 1382.5911 1446.7228 Red. masses -- 1.8921 1.9372 6.5348 Frc consts -- 2.0596 2.1817 8.0585 IR Inten -- 5.7137 10.9543 22.8237 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 -0.01 0.00 0.00 0.00 0.00 4 6 -0.09 -0.04 0.07 0.05 -0.03 -0.03 0.20 0.03 -0.15 5 6 0.08 0.04 -0.07 0.06 0.06 -0.05 -0.23 -0.24 0.22 6 6 -0.04 0.09 0.01 0.04 -0.09 0.01 -0.11 0.36 -0.02 7 6 0.08 -0.10 -0.02 0.05 -0.02 -0.03 0.16 -0.18 -0.06 8 6 0.04 0.06 -0.04 0.01 0.13 -0.04 0.00 0.18 -0.05 9 6 -0.03 0.07 0.00 -0.04 -0.13 0.06 -0.06 -0.16 0.08 10 1 0.13 -0.11 -0.05 -0.46 0.17 0.25 -0.01 0.05 0.00 11 1 -0.20 0.04 0.12 -0.42 0.20 0.22 -0.05 -0.02 0.04 12 1 -0.25 -0.31 0.25 -0.13 -0.06 0.10 -0.26 -0.20 0.23 13 1 0.08 -0.42 0.06 -0.09 0.17 0.01 -0.15 0.39 -0.01 14 6 0.04 -0.07 0.00 -0.06 0.06 0.02 0.05 0.00 -0.03 15 1 -0.24 0.08 0.20 0.26 -0.08 -0.18 -0.22 0.05 0.11 16 1 -0.06 0.42 -0.13 0.00 -0.18 0.07 0.02 -0.11 0.01 17 6 -0.06 -0.03 0.04 -0.07 0.00 0.05 0.05 -0.03 -0.03 18 1 0.15 0.24 -0.11 0.04 0.16 -0.09 0.06 0.04 -0.02 19 1 0.14 -0.11 -0.10 0.23 -0.15 -0.15 -0.23 0.12 0.10 40 41 42 A A A Frequencies -- 1575.3641 1650.1812 1661.9293 Red. masses -- 8.4172 9.6653 9.8385 Frc consts -- 12.3078 15.5070 16.0105 IR Inten -- 116.1285 76.0123 9.7525 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 8 0.04 0.06 0.01 0.01 0.01 0.00 0.00 0.00 0.00 4 6 0.14 -0.11 -0.05 0.04 0.00 -0.02 0.24 -0.29 -0.08 5 6 -0.21 0.38 0.00 -0.35 0.30 0.11 0.15 -0.18 -0.03 6 6 -0.34 -0.20 0.24 0.43 0.03 -0.24 0.08 0.02 -0.04 7 6 0.16 -0.01 -0.10 0.06 0.05 -0.06 0.31 0.07 -0.22 8 6 -0.09 -0.02 0.06 -0.14 -0.04 0.10 -0.31 -0.18 0.25 9 6 -0.07 0.08 0.02 0.04 -0.02 -0.02 -0.21 0.40 0.03 10 1 -0.19 0.03 0.10 -0.07 0.03 0.03 0.03 -0.19 0.05 11 1 -0.21 0.13 0.09 0.11 0.01 -0.06 0.05 0.15 -0.07 12 1 -0.08 -0.02 0.05 -0.01 0.10 -0.02 -0.18 0.03 0.11 13 1 -0.07 0.08 0.01 0.00 0.11 -0.04 -0.17 0.10 0.09 14 6 0.13 -0.25 -0.05 0.23 -0.28 -0.06 -0.14 0.16 0.04 15 1 0.08 -0.16 0.05 -0.07 -0.14 0.12 0.01 0.08 -0.06 16 1 0.21 0.06 0.01 0.18 0.04 -0.10 -0.11 -0.02 0.07 17 6 0.21 0.10 -0.21 -0.32 -0.07 0.20 -0.08 -0.01 0.05 18 1 0.16 -0.15 0.15 -0.15 0.15 0.03 -0.05 0.04 0.02 19 1 0.13 0.13 0.02 0.01 -0.19 0.00 0.00 -0.04 0.00 43 44 45 A A A Frequencies -- 1735.5669 2708.0722 2717.1099 Red. masses -- 9.6085 1.0961 1.0949 Frc consts -- 17.0526 4.7361 4.7626 IR Inten -- 37.1147 39.7880 50.7795 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 -0.32 0.29 0.13 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.09 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.09 0.03 0.05 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.37 0.01 -0.24 0.00 0.00 0.00 0.00 -0.01 0.00 8 6 -0.34 -0.07 0.24 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.27 -0.32 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.10 0.13 -0.10 -0.01 -0.05 0.02 0.00 0.01 0.00 11 1 -0.04 0.18 -0.03 0.00 -0.01 0.00 0.01 0.06 -0.02 12 1 0.02 0.26 -0.08 0.00 0.00 0.00 0.01 -0.02 0.00 13 1 0.08 0.22 -0.12 0.01 0.00 -0.01 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 -0.05 -0.04 0.07 0.00 0.00 0.00 15 1 0.01 0.02 -0.01 0.01 0.53 -0.29 0.00 0.00 0.00 16 1 -0.01 0.01 -0.02 0.56 -0.06 -0.56 0.01 0.00 -0.01 17 6 0.02 0.01 -0.02 0.00 0.00 0.00 -0.02 0.08 0.02 18 1 0.01 0.01 0.01 0.00 0.01 0.00 0.44 -0.52 -0.42 19 1 0.00 0.02 0.00 0.00 0.01 0.00 -0.16 -0.53 0.20 46 47 48 A A A Frequencies -- 2744.2723 2747.3608 2756.1400 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8990 53.2099 80.6196 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 -0.01 -0.05 0.02 0.00 -0.01 0.00 5 6 0.00 0.00 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 -0.01 -0.03 0.01 0.01 0.02 -0.01 -0.01 -0.05 0.02 8 6 -0.03 0.03 0.01 0.03 -0.03 -0.01 0.02 -0.03 0.00 9 6 0.02 0.00 -0.02 0.01 -0.01 0.00 -0.03 0.00 0.02 10 1 0.09 0.55 -0.22 0.11 0.65 -0.26 0.02 0.13 -0.05 11 1 0.08 0.37 -0.15 -0.07 -0.32 0.13 0.15 0.69 -0.28 12 1 0.37 -0.41 -0.13 -0.38 0.43 0.13 -0.25 0.28 0.09 13 1 -0.30 -0.04 0.21 -0.12 -0.02 0.08 0.38 0.05 -0.27 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 16 1 0.03 0.00 -0.03 0.04 0.00 -0.04 0.04 0.00 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.06 0.08 0.06 19 1 0.01 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.7796 2765.5171 2775.9115 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7550 4.8365 4.7822 IR Inten -- 212.3788 203.1003 125.4520 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 0.01 0.00 -0.01 -0.02 0.01 0.00 0.01 0.00 5 6 0.00 0.00 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 -0.01 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 8 6 0.01 -0.01 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 9 6 0.02 0.00 -0.01 -0.05 0.00 0.03 0.01 0.00 -0.01 10 1 -0.01 -0.07 0.03 0.05 0.29 -0.12 -0.01 -0.08 0.03 11 1 0.04 0.17 -0.07 -0.05 -0.22 0.09 0.03 0.15 -0.06 12 1 -0.14 0.16 0.05 0.21 -0.23 -0.07 -0.08 0.09 0.03 13 1 -0.23 -0.03 0.16 0.59 0.08 -0.41 -0.10 -0.01 0.07 14 6 0.03 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 15 1 0.04 0.61 -0.36 0.02 0.24 -0.14 -0.01 -0.15 0.09 16 1 -0.38 0.01 0.40 -0.15 0.00 0.15 0.09 0.00 -0.10 17 6 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.04 -0.02 0.04 18 1 0.03 -0.04 -0.03 0.10 -0.13 -0.09 0.29 -0.39 -0.27 19 1 0.02 0.08 -0.03 0.05 0.21 -0.07 0.17 0.70 -0.23 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 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 -- 1088.794532226.192432620.28897 X 0.99948 -0.01442 -0.02896 Y 0.01346 0.99936 -0.03323 Z 0.02942 0.03283 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65756 0.81069 0.68876 1 imaginary frequencies ignored. Zero-point vibrational energy 346558.5 (Joules/Mol) 82.82947 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.30 120.99 165.53 254.29 322.29 (Kelvin) 349.13 424.72 438.36 501.77 604.73 625.43 644.60 705.10 802.87 1011.05 1023.07 1075.95 1169.15 1182.55 1228.75 1286.50 1292.46 1365.04 1379.76 1384.17 1417.59 1492.73 1517.55 1591.57 1679.36 1706.11 1718.64 1831.24 1880.96 1903.18 1955.66 1989.24 2081.51 2266.59 2374.24 2391.14 2497.09 3896.31 3909.31 3948.39 3952.83 3965.47 3973.58 3978.96 3993.91 Zero-point correction= 0.131997 (Hartree/Particle) Thermal correction to Energy= 0.142192 Thermal correction to Enthalpy= 0.143136 Thermal correction to Gibbs Free Energy= 0.095966 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136784 Sum of electronic and thermal Enthalpies= 0.137728 Sum of electronic and thermal Free Energies= 0.090558 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.227 38.188 99.278 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.226 27.783 Vibration 1 0.597 1.972 4.347 Vibration 2 0.601 1.960 3.793 Vibration 3 0.608 1.937 3.182 Vibration 4 0.628 1.871 2.363 Vibration 5 0.649 1.805 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.395 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.722601D-44 -44.141102 -101.638643 Total V=0 0.374326D+17 16.573250 38.161318 Vib (Bot) 0.935640D-58 -58.028891 -133.616460 Vib (Bot) 1 0.325295D+01 0.512278 1.179563 Vib (Bot) 2 0.244737D+01 0.388699 0.895013 Vib (Bot) 3 0.177827D+01 0.249998 0.575643 Vib (Bot) 4 0.113766D+01 0.056012 0.128973 Vib (Bot) 5 0.881538D+00 -0.054759 -0.126087 Vib (Bot) 6 0.807077D+00 -0.093085 -0.214336 Vib (Bot) 7 0.645966D+00 -0.189790 -0.437008 Vib (Bot) 8 0.622542D+00 -0.205832 -0.473945 Vib (Bot) 9 0.529464D+00 -0.276163 -0.635890 Vib (Bot) 10 0.417663D+00 -0.379174 -0.873080 Vib (Bot) 11 0.399356D+00 -0.398640 -0.917902 Vib (Bot) 12 0.383380D+00 -0.416370 -0.958728 Vib (Bot) 13 0.338313D+00 -0.470681 -1.083782 Vib (Bot) 14 0.279060D+00 -0.554302 -1.276327 Vib (V=0) 0.484686D+03 2.685461 6.183501 Vib (V=0) 1 0.379116D+01 0.578772 1.332671 Vib (V=0) 2 0.299792D+01 0.476820 1.097919 Vib (V=0) 3 0.234723D+01 0.370555 0.853236 Vib (V=0) 4 0.174269D+01 0.241219 0.555428 Vib (V=0) 5 0.151346D+01 0.179972 0.414401 Vib (V=0) 6 0.144941D+01 0.161190 0.371154 Vib (V=0) 7 0.131687D+01 0.119542 0.275256 Vib (V=0) 8 0.129847D+01 0.113433 0.261189 Vib (V=0) 9 0.122824D+01 0.089283 0.205582 Vib (V=0) 10 0.115149D+01 0.061261 0.141059 Vib (V=0) 11 0.113991D+01 0.056871 0.130950 Vib (V=0) 12 0.113006D+01 0.053103 0.122274 Vib (V=0) 13 0.110370D+01 0.042852 0.098670 Vib (V=0) 14 0.107260D+01 0.030439 0.070089 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902143D+06 5.955275 13.712528 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000010270 0.000028956 -0.000023422 2 8 -0.000000918 -0.000001573 -0.000002903 3 8 -0.000014799 -0.000024519 -0.000011999 4 6 0.000007681 -0.000004284 -0.000009307 5 6 -0.000027193 0.000026390 -0.000001638 6 6 -0.000010335 -0.000007834 0.000014174 7 6 0.000004896 -0.000001781 -0.000003415 8 6 -0.000004518 -0.000006117 0.000004057 9 6 -0.000002201 0.000009559 -0.000000976 10 1 -0.000000065 0.000000159 -0.000000114 11 1 0.000000163 -0.000000190 0.000000138 12 1 0.000000147 -0.000000099 0.000000058 13 1 0.000000398 0.000000087 0.000000109 14 6 0.000045898 -0.000008107 0.000023412 15 1 -0.000009435 -0.000007963 -0.000004449 16 1 -0.000005155 0.000001892 -0.000001445 17 6 0.000025458 -0.000004305 0.000011687 18 1 -0.000002291 0.000003040 0.000000523 19 1 0.000002539 -0.000003311 0.000005512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045898 RMS 0.000012169 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029897 RMS 0.000005547 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 --- -0.02324 0.00302 0.00602 0.00838 0.01068 Eigenvalues --- 0.01305 0.01408 0.01568 0.01893 0.02007 Eigenvalues --- 0.02047 0.02275 0.02318 0.02726 0.02926 Eigenvalues --- 0.03033 0.03086 0.04083 0.04552 0.05105 Eigenvalues --- 0.05436 0.05722 0.06582 0.08494 0.10332 Eigenvalues --- 0.10931 0.10985 0.11104 0.11193 0.13821 Eigenvalues --- 0.14791 0.14998 0.16424 0.23650 0.26026 Eigenvalues --- 0.26167 0.26245 0.27147 0.27331 0.27780 Eigenvalues --- 0.28032 0.32125 0.36531 0.39519 0.41760 Eigenvalues --- 0.44322 0.51168 0.60588 0.63255 0.64201 Eigenvalues --- 0.70897 Eigenvectors required to have negative eigenvalues: R4 R3 D30 D27 D36 1 -0.68413 -0.46286 0.27731 0.24321 -0.19440 R5 D39 A30 R2 R10 1 -0.15217 -0.14783 0.10205 0.09696 0.07738 Angle between quadratic step and forces= 87.46 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038349 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69450 0.00000 0.00000 0.00001 0.00001 2.69451 R2 2.74349 -0.00002 0.00000 0.00006 0.00006 2.74355 R3 4.39508 0.00003 0.00000 0.00028 0.00028 4.39536 R4 3.97549 0.00001 0.00000 -0.00136 -0.00136 3.97413 R5 4.08131 0.00001 0.00000 0.00022 0.00022 4.08153 R6 2.75838 0.00001 0.00000 -0.00003 -0.00003 2.75835 R7 2.55788 0.00000 0.00000 0.00001 0.00001 2.55789 R8 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R9 2.75968 0.00001 0.00000 -0.00005 -0.00005 2.75963 R10 2.58593 -0.00003 0.00000 0.00006 0.00006 2.58598 R11 2.76013 0.00000 0.00000 -0.00002 -0.00002 2.76011 R12 2.59698 -0.00001 0.00000 0.00003 0.00003 2.59701 R13 2.55872 0.00000 0.00000 0.00001 0.00001 2.55873 R14 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R15 2.73754 0.00001 0.00000 -0.00001 -0.00001 2.73753 R16 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R17 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R18 2.04710 -0.00001 0.00000 0.00000 0.00000 2.04710 R19 2.04946 0.00000 0.00000 0.00002 0.00002 2.04948 R20 2.04794 0.00000 0.00000 0.00000 0.00000 2.04794 R21 2.04601 0.00000 0.00000 0.00000 0.00000 2.04601 A1 2.27718 0.00000 0.00000 -0.00003 -0.00003 2.27715 A2 1.83793 0.00000 0.00000 0.00001 0.00001 1.83794 A3 1.67787 0.00000 0.00000 -0.00002 -0.00002 1.67785 A4 2.11809 0.00000 0.00000 0.00008 0.00008 2.11817 A5 1.98701 0.00000 0.00000 -0.00003 -0.00003 1.98698 A6 2.12378 0.00000 0.00000 -0.00001 -0.00001 2.12377 A7 2.04140 0.00000 0.00000 0.00001 0.00001 2.04141 A8 2.11796 0.00000 0.00000 0.00000 0.00000 2.11796 A9 2.06085 0.00000 0.00000 0.00002 0.00002 2.06087 A10 2.10316 0.00000 0.00000 0.00002 0.00002 2.10318 A11 2.11249 0.00000 0.00000 -0.00005 -0.00005 2.11244 A12 2.05204 0.00000 0.00000 0.00000 0.00000 2.05205 A13 2.12212 0.00000 0.00000 -0.00004 -0.00004 2.12208 A14 2.10222 0.00000 0.00000 0.00002 0.00002 2.10224 A15 2.12234 0.00000 0.00000 -0.00001 -0.00001 2.12233 A16 2.04270 0.00000 0.00000 0.00001 0.00001 2.04271 A17 2.11815 0.00000 0.00000 0.00000 0.00000 2.11815 A18 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A19 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A20 2.05359 0.00000 0.00000 0.00000 0.00000 2.05359 A21 2.09828 0.00000 0.00000 -0.00001 -0.00001 2.09827 A22 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A23 2.05756 0.00000 0.00000 0.00001 0.00001 2.05757 A24 1.70422 0.00000 0.00000 0.00006 0.00006 1.70428 A25 1.74884 -0.00001 0.00000 -0.00065 -0.00065 1.74819 A26 2.13293 0.00000 0.00000 0.00000 0.00000 2.13293 A27 2.16417 0.00000 0.00000 -0.00002 -0.00002 2.16416 A28 1.97859 0.00000 0.00000 0.00001 0.00001 1.97860 A29 1.66527 0.00000 0.00000 -0.00008 -0.00008 1.66519 A30 1.55029 0.00000 0.00000 -0.00012 -0.00012 1.55018 A31 1.81854 0.00001 0.00000 0.00030 0.00030 1.81885 A32 2.14318 0.00000 0.00000 0.00001 0.00001 2.14319 A33 2.11788 0.00000 0.00000 -0.00002 -0.00002 2.11786 A34 1.96302 0.00000 0.00000 -0.00002 -0.00002 1.96300 D1 -1.78151 0.00000 0.00000 -0.00003 -0.00004 -1.78155 D2 -2.34443 0.00000 0.00000 -0.00008 -0.00008 -2.34451 D3 0.24567 0.00000 0.00000 -0.00005 -0.00005 0.24561 D4 -0.31725 0.00000 0.00000 -0.00010 -0.00010 -0.31735 D5 1.24453 0.00000 0.00000 0.00005 0.00005 1.24458 D6 -2.89477 0.00000 0.00000 0.00004 0.00004 -2.89472 D7 -0.92423 0.00000 0.00000 0.00002 0.00002 -0.92421 D8 -1.11045 0.00000 0.00000 0.00008 0.00008 -1.11036 D9 1.03344 0.00000 0.00000 0.00008 0.00008 1.03352 D10 3.00398 0.00000 0.00000 0.00005 0.00005 3.00404 D11 0.69712 0.00000 0.00000 0.00016 0.00016 0.69728 D12 2.87510 0.00000 0.00000 -0.00001 -0.00001 2.87509 D13 -0.03388 0.00000 0.00000 -0.00025 -0.00025 -0.03413 D14 -3.05270 0.00000 0.00000 -0.00014 -0.00014 -3.05284 D15 3.11839 0.00000 0.00000 -0.00021 -0.00021 3.11818 D16 0.09956 0.00000 0.00000 -0.00010 -0.00010 0.09946 D17 0.02332 0.00000 0.00000 0.00003 0.00003 0.02336 D18 -3.12596 0.00000 0.00000 0.00004 0.00004 -3.12592 D19 -3.12941 0.00000 0.00000 -0.00001 -0.00001 -3.12942 D20 0.00450 0.00000 0.00000 0.00000 0.00000 0.00449 D21 0.02008 0.00000 0.00000 0.00033 0.00033 0.02041 D22 -2.99696 0.00000 0.00000 0.00047 0.00047 -2.99649 D23 3.03822 0.00000 0.00000 0.00023 0.00023 3.03844 D24 0.02117 0.00000 0.00000 0.00037 0.00037 0.02154 D25 1.97998 -0.00001 0.00000 -0.00055 -0.00055 1.97943 D26 0.10896 0.00001 0.00000 0.00021 0.00021 0.10917 D27 -2.89259 -0.00001 0.00000 0.00035 0.00035 -2.89224 D28 -1.03517 -0.00001 0.00000 -0.00044 -0.00044 -1.03562 D29 -2.90620 0.00001 0.00000 0.00032 0.00032 -2.90588 D30 0.37544 -0.00001 0.00000 0.00046 0.00046 0.37590 D31 0.00328 0.00000 0.00000 -0.00022 -0.00022 0.00306 D32 -3.13979 0.00000 0.00000 -0.00021 -0.00021 -3.14000 D33 3.02181 0.00000 0.00000 -0.00036 -0.00036 3.02145 D34 -0.12125 0.00000 0.00000 -0.00036 -0.00036 -0.12161 D35 1.13641 0.00000 0.00000 -0.00044 -0.00044 1.13598 D36 -0.47095 0.00000 0.00000 -0.00025 -0.00025 -0.47120 D37 3.06066 0.00000 0.00000 -0.00013 -0.00013 3.06052 D38 -1.87710 0.00000 0.00000 -0.00029 -0.00029 -1.87739 D39 2.79872 0.00000 0.00000 -0.00010 -0.00010 2.79862 D40 0.04714 0.00000 0.00000 0.00001 0.00001 0.04716 D41 -0.01473 0.00000 0.00000 0.00001 0.00001 -0.01472 D42 3.13226 0.00000 0.00000 0.00001 0.00001 3.13227 D43 3.12840 0.00000 0.00000 0.00000 0.00000 3.12840 D44 -0.00780 0.00000 0.00000 0.00000 0.00000 -0.00780 D45 0.00146 0.00000 0.00000 0.00009 0.00009 0.00155 D46 -3.13275 0.00000 0.00000 0.00009 0.00009 -3.13267 D47 3.13786 0.00000 0.00000 0.00009 0.00009 3.13795 D48 0.00365 0.00000 0.00000 0.00008 0.00008 0.00373 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001180 0.001800 YES RMS Displacement 0.000383 0.001200 YES Predicted change in Energy=-2.783574D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4259 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4518 -DE/DX = 0.0 ! ! R3 R(1,17) 2.3258 -DE/DX = 0.0 ! ! R4 R(3,14) 2.1037 -DE/DX = 0.0 ! ! R5 R(3,16) 2.1597 -DE/DX = 0.0 ! ! R6 R(4,5) 1.4597 -DE/DX = 0.0 ! ! R7 R(4,9) 1.3536 -DE/DX = 0.0 ! ! R8 R(4,10) 1.0904 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4604 -DE/DX = 0.0 ! ! R10 R(5,14) 1.3684 -DE/DX = 0.0 ! ! R11 R(6,7) 1.4606 -DE/DX = 0.0 ! ! R12 R(6,17) 1.3743 -DE/DX = 0.0 ! ! R13 R(7,8) 1.354 -DE/DX = 0.0 ! ! R14 R(7,11) 1.0896 -DE/DX = 0.0 ! ! R15 R(8,9) 1.4486 -DE/DX = 0.0 ! ! R16 R(8,12) 1.0901 -DE/DX = 0.0 ! ! R17 R(9,13) 1.0878 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0845 -DE/DX = 0.0 ! ! R20 R(17,18) 1.0837 -DE/DX = 0.0 ! ! R21 R(17,19) 1.0827 -DE/DX = 0.0 ! ! A1 A(2,1,3) 130.4726 -DE/DX = 0.0 ! ! A2 A(2,1,17) 105.3054 -DE/DX = 0.0 ! ! A3 A(3,1,17) 96.1348 -DE/DX = 0.0 ! ! A4 A(1,3,14) 121.3575 -DE/DX = 0.0 ! ! A5 A(1,3,16) 113.8473 -DE/DX = 0.0 ! ! A6 A(5,4,9) 121.6837 -DE/DX = 0.0 ! ! A7 A(5,4,10) 116.9634 -DE/DX = 0.0 ! ! A8 A(9,4,10) 121.35 -DE/DX = 0.0 ! ! A9 A(4,5,6) 118.078 -DE/DX = 0.0 ! ! A10 A(4,5,14) 120.5021 -DE/DX = 0.0 ! ! A11 A(6,5,14) 121.0366 -DE/DX = 0.0 ! ! A12 A(5,6,7) 117.5735 -DE/DX = 0.0 ! ! A13 A(5,6,17) 121.5885 -DE/DX = 0.0 ! ! A14 A(7,6,17) 120.4485 -DE/DX = 0.0 ! ! A15 A(6,7,8) 121.6009 -DE/DX = 0.0 ! ! A16 A(6,7,11) 117.0383 -DE/DX = 0.0 ! ! A17 A(8,7,11) 121.3608 -DE/DX = 0.0 ! ! A18 A(7,8,9) 120.8151 -DE/DX = 0.0 ! ! A19 A(7,8,12) 121.5223 -DE/DX = 0.0 ! ! A20 A(9,8,12) 117.6619 -DE/DX = 0.0 ! ! A21 A(4,9,8) 120.2224 -DE/DX = 0.0 ! ! A22 A(4,9,13) 121.8866 -DE/DX = 0.0 ! ! A23 A(8,9,13) 117.8895 -DE/DX = 0.0 ! ! A24 A(3,14,5) 97.6444 -DE/DX = 0.0 ! ! A25 A(3,14,15) 100.201 -DE/DX = 0.0 ! ! A26 A(5,14,15) 122.2078 -DE/DX = 0.0 ! ! A27 A(5,14,16) 123.998 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.3648 -DE/DX = 0.0 ! ! A29 A(1,17,6) 95.413 -DE/DX = 0.0 ! ! A30 A(1,17,18) 88.8253 -DE/DX = 0.0 ! ! A31 A(1,17,19) 104.1949 -DE/DX = 0.0 ! ! A32 A(6,17,18) 122.795 -DE/DX = 0.0 ! ! A33 A(6,17,19) 121.3459 -DE/DX = 0.0 ! ! A34 A(18,17,19) 112.473 -DE/DX = 0.0 ! ! D1 D(2,1,3,14) -102.0732 -DE/DX = 0.0 ! ! D2 D(2,1,3,16) -134.3262 -DE/DX = 0.0 ! ! D3 D(17,1,3,14) 14.0757 -DE/DX = 0.0 ! ! D4 D(17,1,3,16) -18.1773 -DE/DX = 0.0 ! ! D5 D(2,1,17,6) 71.3063 -DE/DX = 0.0 ! ! D6 D(2,1,17,18) -165.858 -DE/DX = 0.0 ! ! D7 D(2,1,17,19) -52.9543 -DE/DX = 0.0 ! ! D8 D(3,1,17,6) -63.6238 -DE/DX = 0.0 ! ! D9 D(3,1,17,18) 59.2119 -DE/DX = 0.0 ! ! D10 D(3,1,17,19) 172.1156 -DE/DX = 0.0 ! ! D11 D(1,3,14,5) 39.9419 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 164.7312 -DE/DX = 0.0 ! ! D13 D(9,4,5,6) -1.9413 -DE/DX = 0.0 ! ! D14 D(9,4,5,14) -174.907 -DE/DX = 0.0 ! ! D15 D(10,4,5,6) 178.6703 -DE/DX = 0.0 ! ! D16 D(10,4,5,14) 5.7046 -DE/DX = 0.0 ! ! D17 D(5,4,9,8) 1.3362 -DE/DX = 0.0 ! ! D18 D(5,4,9,13) -179.1041 -DE/DX = 0.0 ! ! D19 D(10,4,9,8) -179.3021 -DE/DX = 0.0 ! ! D20 D(10,4,9,13) 0.2576 -DE/DX = 0.0 ! ! D21 D(4,5,6,7) 1.1507 -DE/DX = 0.0 ! ! D22 D(4,5,6,17) -171.7133 -DE/DX = 0.0 ! ! D23 D(14,5,6,7) 174.077 -DE/DX = 0.0 ! ! D24 D(14,5,6,17) 1.213 -DE/DX = 0.0 ! ! D25 D(4,5,14,3) 113.4444 -DE/DX = 0.0 ! ! D26 D(4,5,14,15) 6.2427 -DE/DX = 0.0 ! ! D27 D(4,5,14,16) -165.7333 -DE/DX = 0.0 ! ! D28 D(6,5,14,3) -59.3111 -DE/DX = 0.0 ! ! D29 D(6,5,14,15) -166.5128 -DE/DX = 0.0 ! ! D30 D(6,5,14,16) 21.5112 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.1878 -DE/DX = 0.0 ! ! D32 D(5,6,7,11) -179.8966 -DE/DX = 0.0 ! ! D33 D(17,6,7,8) 173.1372 -DE/DX = 0.0 ! ! D34 D(17,6,7,11) -6.9472 -DE/DX = 0.0 ! ! D35 D(5,6,17,1) 65.1118 -DE/DX = 0.0 ! ! D36 D(5,6,17,18) -26.9833 -DE/DX = 0.0 ! ! D37 D(5,6,17,19) 175.3627 -DE/DX = 0.0 ! ! D38 D(7,6,17,1) -107.5498 -DE/DX = 0.0 ! ! D39 D(7,6,17,18) 160.3551 -DE/DX = 0.0 ! ! D40 D(7,6,17,19) 2.7011 -DE/DX = 0.0 ! ! D41 D(6,7,8,9) -0.8438 -DE/DX = 0.0 ! ! D42 D(6,7,8,12) 179.4651 -DE/DX = 0.0 ! ! D43 D(11,7,8,9) 179.2443 -DE/DX = 0.0 ! ! D44 D(11,7,8,12) -0.4468 -DE/DX = 0.0 ! ! D45 D(7,8,9,4) 0.0834 -DE/DX = 0.0 ! ! D46 D(7,8,9,13) -179.4936 -DE/DX = 0.0 ! ! D47 D(12,8,9,4) 179.7861 -DE/DX = 0.0 ! ! D48 D(12,8,9,13) 0.2091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C8H8O2S1|LH3115|20-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|S,-2.0665696003,-0.2406950912,-0.3004424081|O, -1.8324237516,-1.357244571,-1.1557758176|O,-1.7442894377,1.1640621211, -0.4750777142|C,1.9600827731,1.1436242344,-0.5060268423|C,0.7798848884 ,0.997958236,0.3404693005|C,0.481833212,-0.3249151582,0.8825279991|C,1 .4035107575,-1.4111039009,0.5599675774|C,2.4988038434,-1.2072522043,-0 .2095397947|C,2.7867296071,0.1019973492,-0.7586640596|H,2.1530244836,2 .1341043338,-0.9191059204|H,1.171868134,-2.394728945,0.9674685111|H,3. 1904895098,-2.0170018386,-0.4423973985|H,3.6749333349,0.210215629,-1.3 773184012|C,-0.0956358552,2.0379982234,0.4964612624|H,-0.0057441348,2. 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AH NO! ALAS, TIME STAYS, WE GO. -- A. DOBSON (1840-1921) Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 12:21:30 2018.