Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4172. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 05-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels -Alder Endo\ENDO Diels-Alder Xylylene Opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.95808 -0.86045 -0.12904 C -1.71888 -1.44368 0.1268 C -0.55912 -0.65236 0.24417 C -0.66278 0.74114 0.10017 C -1.91799 1.31976 -0.15973 C -3.05956 0.52852 -0.27212 H 0.77054 -2.33298 0.04913 H -3.84619 -1.48379 -0.2196 H -1.64592 -2.52473 0.23446 C 0.72755 -1.34234 0.54388 C 0.51236 1.67915 0.17074 H -2.00002 2.40016 -0.27696 H -4.0256 0.98767 -0.47274 H 0.33075 2.51654 0.87805 O 1.70771 1.0988 0.6913 S 2.20177 -0.38566 0.05954 O 2.22511 -0.31928 -1.40276 H 0.74355 2.09038 -0.83616 H 0.80105 -1.53725 1.63373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 estimate D2E/DX2 ! ! R2 R(1,6) 1.4 estimate D2E/DX2 ! ! R3 R(1,8) 1.0888 estimate D2E/DX2 ! ! R4 R(2,3) 1.4089 estimate D2E/DX2 ! ! R5 R(2,9) 1.0888 estimate D2E/DX2 ! ! R6 R(3,4) 1.4048 estimate D2E/DX2 ! ! R7 R(3,10) 1.4904 estimate D2E/DX2 ! ! R8 R(4,5) 1.4064 estimate D2E/DX2 ! ! R9 R(4,11) 1.5053 estimate D2E/DX2 ! ! R10 R(5,6) 1.3935 estimate D2E/DX2 ! ! R11 R(5,12) 1.0898 estimate D2E/DX2 ! ! R12 R(6,13) 1.0883 estimate D2E/DX2 ! ! R13 R(7,10) 1.1081 estimate D2E/DX2 ! ! R14 R(10,16) 1.8229 estimate D2E/DX2 ! ! R15 R(10,19) 1.1096 estimate D2E/DX2 ! ! R16 R(11,14) 1.1111 estimate D2E/DX2 ! ! R17 R(11,15) 1.4271 estimate D2E/DX2 ! ! R18 R(11,18) 1.1119 estimate D2E/DX2 ! ! R19 R(15,16) 1.6873 estimate D2E/DX2 ! ! R20 R(16,17) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.903 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0726 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0243 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8184 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5611 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.6203 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.201 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.8631 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.9256 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5336 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.7623 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6834 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.827 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6646 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5082 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7166 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1174 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1658 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.9503 estimate D2E/DX2 ! ! A20 A(3,10,16) 113.6882 estimate D2E/DX2 ! ! A21 A(3,10,19) 109.6343 estimate D2E/DX2 ! ! A22 A(7,10,16) 108.6115 estimate D2E/DX2 ! ! A23 A(7,10,19) 106.1961 estimate D2E/DX2 ! ! A24 A(16,10,19) 107.4328 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.8324 estimate D2E/DX2 ! ! A26 A(4,11,15) 114.683 estimate D2E/DX2 ! ! A27 A(4,11,18) 110.508 estimate D2E/DX2 ! ! A28 A(14,11,15) 102.1917 estimate D2E/DX2 ! ! A29 A(14,11,18) 109.3727 estimate D2E/DX2 ! ! A30 A(15,11,18) 107.8514 estimate D2E/DX2 ! ! A31 A(11,15,16) 117.8049 estimate D2E/DX2 ! ! A32 A(10,16,15) 97.2059 estimate D2E/DX2 ! ! A33 A(10,16,17) 107.5821 estimate D2E/DX2 ! ! A34 A(15,16,17) 109.8021 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0136 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8387 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8646 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0396 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1072 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9542 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7711 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0759 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0067 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.8728 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.8316 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.3023 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0925 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.3819 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.8982 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.8123 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 35.2221 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 157.9847 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -81.7592 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -145.9571 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -23.1945 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 97.0616 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1884 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.684 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.5969 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.2755 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -129.201 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -13.4474 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 108.7007 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 52.4647 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 168.2183 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -69.6337 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1956 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9575 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.677 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1699 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 45.6417 estimate D2E/DX2 ! ! D38 D(3,10,16,17) -67.8282 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 169.6801 estimate D2E/DX2 ! ! D40 D(7,10,16,17) 56.2101 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -75.849 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 170.6811 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 48.5531 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 169.7533 estimate D2E/DX2 ! ! D45 D(18,11,15,16) -75.0256 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -60.9921 estimate D2E/DX2 ! ! D47 D(11,15,16,17) 50.6703 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958084 -0.860453 -0.129040 2 6 0 -1.718876 -1.443684 0.126795 3 6 0 -0.559117 -0.652359 0.244171 4 6 0 -0.662781 0.741143 0.100170 5 6 0 -1.917989 1.319756 -0.159725 6 6 0 -3.059556 0.528515 -0.272121 7 1 0 0.770540 -2.332978 0.049126 8 1 0 -3.846190 -1.483789 -0.219603 9 1 0 -1.645924 -2.524725 0.234457 10 6 0 0.727549 -1.342339 0.543880 11 6 0 0.512355 1.679150 0.170736 12 1 0 -2.000025 2.400158 -0.276960 13 1 0 -4.025601 0.987672 -0.472735 14 1 0 0.330746 2.516539 0.878050 15 8 0 1.707711 1.098803 0.691301 16 16 0 2.201769 -0.385661 0.059538 17 8 0 2.225108 -0.319279 -1.402764 18 1 0 0.743551 2.090385 -0.836155 19 1 0 0.801046 -1.537250 1.633728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393286 0.000000 3 C 2.436726 1.408905 0.000000 4 C 2.808213 2.426832 1.404753 0.000000 5 C 2.415792 2.785380 2.428766 1.406373 0.000000 6 C 1.400000 2.417876 2.813044 2.434819 1.393510 7 H 4.012818 2.644630 2.151862 3.392231 4.540294 8 H 1.088798 2.155705 3.422165 3.897008 3.403147 9 H 2.150278 1.088835 2.164948 3.413282 3.874201 10 C 3.777423 2.483793 1.490439 2.543775 3.818466 11 C 4.310846 3.838283 2.566979 1.505251 2.478899 12 H 3.401667 3.875201 3.415502 2.163973 1.089836 13 H 2.161778 3.404689 3.901303 3.420169 2.156452 14 H 4.820239 4.522024 3.351951 2.178124 2.750650 15 O 5.126528 4.303999 2.899138 2.469127 3.730786 16 S 5.185082 4.061452 2.779876 3.078471 4.464183 17 O 5.364767 4.377082 3.251960 3.423917 4.625671 18 H 4.786393 4.413668 3.222839 2.162158 2.852231 19 H 4.206716 2.937620 2.136339 3.112180 4.332679 6 7 8 9 10 6 C 0.000000 7 H 4.791761 0.000000 8 H 2.161231 4.701865 0.000000 9 H 3.402536 2.431134 2.476063 0.000000 10 C 4.302106 1.108150 4.639181 2.669673 0.000000 11 C 3.778708 4.022265 5.399395 4.725970 3.052039 12 H 2.150739 5.494082 4.300774 4.964011 4.703161 13 H 1.088262 5.856793 2.490860 4.301153 5.390259 14 H 4.095031 4.939468 5.886787 5.453052 3.893592 15 O 4.896963 3.614941 6.192362 4.958380 2.634696 16 S 5.350444 2.416727 6.153179 4.405784 1.822949 17 O 5.470355 2.877279 6.294173 4.746512 2.660593 18 H 4.149843 4.511163 5.849836 5.306132 3.699777 19 H 4.775342 1.773437 5.003448 2.986759 1.109577 11 12 13 14 15 11 C 0.000000 12 H 2.651855 0.000000 13 H 4.635218 2.477176 0.000000 14 H 1.111078 2.603860 4.810386 0.000000 15 O 1.427118 4.047019 5.851341 1.985166 0.000000 16 S 2.670193 5.052632 6.399179 3.548726 1.687261 17 O 3.066455 5.149225 6.453250 4.102753 2.581427 18 H 1.111933 2.817067 4.908448 1.813977 2.060573 19 H 3.545267 5.196144 5.840286 4.150354 2.942615 16 17 18 19 16 S 0.000000 17 O 1.463994 0.000000 18 H 3.009895 2.884881 0.000000 19 H 2.401303 3.568149 4.389005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958084 -0.860453 0.129040 2 6 0 1.718876 -1.443684 -0.126795 3 6 0 0.559117 -0.652359 -0.244171 4 6 0 0.662781 0.741143 -0.100170 5 6 0 1.917989 1.319756 0.159725 6 6 0 3.059556 0.528515 0.272121 7 1 0 -0.770540 -2.332978 -0.049126 8 1 0 3.846190 -1.483789 0.219603 9 1 0 1.645924 -2.524725 -0.234457 10 6 0 -0.727549 -1.342339 -0.543880 11 6 0 -0.512355 1.679150 -0.170736 12 1 0 2.000025 2.400158 0.276960 13 1 0 4.025601 0.987672 0.472735 14 1 0 -0.330746 2.516539 -0.878050 15 8 0 -1.707711 1.098803 -0.691301 16 16 0 -2.201769 -0.385661 -0.059538 17 8 0 -2.225108 -0.319279 1.402764 18 1 0 -0.743551 2.090385 0.836155 19 1 0 -0.801046 -1.537250 -1.633728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488140 0.7369308 0.6155986 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.589968698059 -1.626020726062 0.243850431981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.248204924261 -2.728167520031 -0.239607653226 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.056578077688 -1.232779924061 -0.461416147800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.252474724264 1.400557215859 -0.189293694938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.624474115934 2.493977253665 0.301836678368 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.781723064702 0.998748395692 0.514234336800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.456109595534 -4.408689494564 -0.092834514211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.268245780706 -2.803955103737 0.414989699753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.110345563884 -4.771038944435 -0.443059348145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.374868324803 -2.536653090376 -1.027784077361 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.968210432977 3.173133621301 -0.322644109231 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.779499748466 4.535641142570 0.523378721557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.607283572030 1.866429324491 0.893339855223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.625019113597 4.755569487991 -1.659273859187 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 O15 Shell 15 SP 6 bf 39 - 42 -3.227105936237 2.076436795084 -1.306369393597 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 S16 Shell 16 SPD 6 bf 43 - 51 -4.160740331744 -0.728793591837 -0.112510342706 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 O17 Shell 17 SP 6 bf 52 - 55 -4.204844646304 -0.603349790399 2.650839960864 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.405107533350 3.950255160289 1.580104126436 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 -1.513757537125 -2.904981496615 -3.087298323834 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 343.1222673979 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082692474E-01 A.U. after 22 cycles NFock= 21 Conv=0.65D-08 -V/T= 0.9977 ********************************************************************** 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 -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02550 0.32914 -0.16875 -0.08301 0.39494 2 1PX -0.01645 -0.10607 0.03765 -0.05667 -0.02485 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01121 0.00360 -0.01929 -0.00332 5 2 C 1S 0.05638 0.33988 -0.14658 0.22393 0.23064 6 1PX -0.02784 0.00078 -0.02544 -0.14495 0.14620 7 1PY 0.02136 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02599 0.02453 9 3 C 1S 0.15952 0.36004 -0.04331 0.37760 -0.14114 10 1PX -0.05298 0.10717 -0.06752 -0.08011 0.09555 11 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 12 1PZ 0.00121 0.01814 -0.01157 -0.03331 0.00316 13 4 C 1S 0.13478 0.37699 0.08382 -0.08709 -0.40042 14 1PX -0.04686 0.08872 -0.12518 -0.08309 0.03698 15 1PY -0.02768 -0.06022 0.06366 -0.18458 -0.07269 16 1PZ -0.00421 0.00774 -0.01762 -0.03349 -0.00507 17 5 C 1S 0.04279 0.35051 -0.06851 -0.31488 -0.17514 18 1PX -0.02222 -0.02265 -0.05803 -0.03072 0.18250 19 1PY -0.01753 -0.12442 0.04708 0.02036 -0.03979 20 1PZ -0.00426 -0.01579 -0.00582 -0.00341 0.02526 21 6 C 1S 0.02333 0.33001 -0.15139 -0.27941 0.21819 22 1PX -0.01520 -0.11704 0.02940 0.05482 0.04724 23 1PY -0.00478 -0.05079 0.03494 -0.03731 -0.14178 24 1PZ -0.00272 -0.02393 0.00789 0.00546 -0.00560 25 7 H 1S 0.08059 0.03205 -0.02511 0.19624 -0.03724 26 8 H 1S 0.00508 0.09403 -0.05571 -0.03070 0.16652 27 9 H 1S 0.01986 0.09966 -0.04914 0.11595 0.09271 28 10 C 1S 0.22076 0.08678 -0.01500 0.45337 -0.10457 29 1PX -0.04334 0.08733 0.00319 0.09113 -0.03332 30 1PY 0.07359 0.02218 0.02649 0.01804 -0.02466 31 1PZ 0.04486 -0.00091 -0.02278 0.00235 -0.01043 32 11 C 1S 0.15978 0.14895 0.36706 -0.17341 -0.25620 33 1PX -0.05354 0.05719 -0.13877 -0.00996 -0.20523 34 1PY -0.07905 -0.04148 -0.08325 -0.02404 -0.00148 35 1PZ -0.00715 -0.00313 -0.06321 -0.00165 -0.04561 36 12 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09343 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08985 38 14 H 1S 0.04352 0.05950 0.13819 -0.08631 -0.11714 39 15 O 1S 0.31774 0.03107 0.63198 -0.07074 0.41982 40 1PX 0.04867 0.05272 0.17329 -0.04225 -0.06533 41 1PY -0.10247 0.02505 0.02511 -0.06976 -0.07063 42 1PZ 0.11084 -0.00211 0.09452 -0.03233 0.02647 43 16 S 1S 0.57490 -0.13889 -0.09916 0.05084 0.06385 44 1PX 0.13586 0.02082 0.06349 0.10844 -0.00648 45 1PY 0.07365 -0.00674 0.12815 -0.07533 0.11864 46 1PZ 0.20562 -0.10463 -0.20834 -0.14428 -0.06383 47 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00943 48 1D+1 -0.01470 0.00181 -0.00189 -0.00673 -0.00253 49 1D-1 -0.00301 0.00013 -0.01003 -0.00015 -0.01585 50 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 51 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01173 52 17 O 1S 0.47687 -0.21009 -0.35817 -0.24804 -0.06458 53 1PX 0.03149 0.00184 0.00815 0.01973 -0.00555 54 1PY -0.00254 0.00491 0.03216 -0.01377 0.02037 55 1PZ -0.27574 0.09665 0.13307 0.05797 0.00459 56 18 H 1S 0.06369 0.05323 0.13145 -0.08098 -0.11106 57 19 H 1S 0.07418 0.03834 0.00243 0.19828 -0.03807 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15428 0.27743 0.24155 -0.07831 0.20995 2 1PX -0.10784 0.12866 0.00819 -0.17042 0.08502 3 1PY -0.17451 0.04813 -0.11568 -0.22935 -0.11945 4 1PZ -0.03354 0.02524 -0.00830 -0.04832 -0.00195 5 2 C 1S 0.35180 -0.09068 -0.01118 0.33027 -0.15381 6 1PX 0.04401 0.14605 0.23189 0.05518 0.21927 7 1PY 0.00382 -0.06534 0.01932 -0.17905 -0.00436 8 1PZ 0.00778 0.01800 0.04313 -0.00649 0.02357 9 3 C 1S 0.09519 -0.20255 -0.15169 -0.24695 -0.13560 10 1PX 0.15673 -0.17952 0.01730 0.10857 -0.12448 11 1PY -0.02407 -0.10235 0.20914 -0.26030 0.11078 12 1PZ 0.02598 -0.03984 0.03574 -0.00274 -0.04650 13 4 C 1S 0.03928 -0.16139 0.23350 -0.15101 0.17304 14 1PX -0.12423 -0.18606 -0.04465 0.16050 0.14676 15 1PY -0.01200 0.16721 0.06167 0.30384 0.07638 16 1PZ -0.02026 -0.01271 0.01568 0.05689 -0.00954 17 5 C 1S -0.30936 -0.14311 -0.11101 0.32576 0.10962 18 1PX -0.13413 0.09448 -0.22511 -0.03823 -0.24274 19 1PY 0.01748 0.04456 -0.01647 0.17714 0.00787 20 1PZ -0.01979 0.02020 -0.03306 0.01074 -0.05330 21 6 C 1S -0.30394 0.20406 -0.19992 -0.18956 -0.19939 22 1PX 0.04543 0.12795 0.01362 -0.14634 -0.07447 23 1PY -0.14226 -0.12138 -0.18580 0.18246 -0.14806 24 1PZ -0.00549 0.00978 -0.01321 -0.00670 -0.03108 25 7 H 1S -0.10369 0.16863 -0.11287 0.10000 0.15514 26 8 H 1S 0.07444 0.17056 0.15004 -0.04169 0.18230 27 9 H 1S 0.15437 -0.00736 -0.02919 0.25347 -0.07625 28 10 C 1S -0.26758 0.31442 -0.13766 0.06770 0.23353 29 1PX 0.10363 -0.08408 -0.19903 -0.10282 -0.03269 30 1PY -0.01934 -0.06455 0.11161 -0.13228 -0.14134 31 1PZ 0.02039 -0.02011 0.01182 -0.01814 -0.11088 32 11 C 1S 0.26723 0.36152 0.00290 0.05395 -0.19463 33 1PX -0.02470 0.00764 0.20672 0.02032 0.03690 34 1PY 0.02921 0.09682 -0.06648 0.12563 -0.10099 35 1PZ -0.01279 0.00906 0.09353 0.02364 -0.12230 36 12 H 1S -0.13637 -0.03096 -0.07229 0.25043 0.03925 37 13 H 1S -0.14866 0.12897 -0.12959 -0.11677 -0.17518 38 14 H 1S 0.12794 0.19476 -0.03866 0.07555 -0.08694 39 15 O 1S -0.05566 -0.26159 -0.17264 0.02039 0.22706 40 1PX 0.13416 0.17681 -0.12973 -0.05775 -0.00499 41 1PY 0.18884 0.14539 -0.27958 -0.01301 0.07407 42 1PZ 0.02182 0.01933 0.03756 0.00463 -0.16484 43 16 S 1S -0.23113 0.01713 0.36660 0.12659 -0.27001 44 1PX -0.10936 0.07922 0.05868 -0.00422 0.01584 45 1PY 0.00996 -0.18427 0.05600 -0.02315 -0.07830 46 1PZ 0.17818 -0.00189 -0.13372 -0.03990 -0.01469 47 1D 0 0.03624 -0.00858 -0.02632 -0.00559 0.00675 48 1D+1 0.01158 -0.00264 -0.00681 -0.00200 -0.00784 49 1D-1 0.01082 0.02525 -0.01418 -0.00082 -0.00017 50 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 51 1D-2 0.01016 -0.02357 0.00515 -0.00659 -0.01474 52 17 O 1S 0.29071 -0.06044 -0.34084 -0.09743 0.30248 53 1PX -0.02054 0.02327 0.01833 -0.00439 -0.00853 54 1PY 0.00571 -0.03953 0.01442 -0.01008 -0.03457 55 1PZ -0.00463 0.00240 -0.09483 -0.03717 0.17967 56 18 H 1S 0.11733 0.17853 0.01149 0.06191 -0.18260 57 19 H 1S -0.13192 0.16041 -0.07204 0.05884 0.19164 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.03272 -0.00293 0.07376 0.14168 -0.09298 2 1PX -0.24329 0.02478 -0.11948 0.30314 0.07663 3 1PY 0.12540 -0.26026 -0.12043 -0.07670 0.06920 4 1PZ -0.02826 -0.02174 0.00225 0.06597 0.08577 5 2 C 1S -0.03040 0.06279 -0.06218 -0.15452 0.05208 6 1PX 0.06117 0.15245 0.19252 -0.13858 -0.11590 7 1PY 0.23947 -0.17705 0.07148 0.09976 -0.23136 8 1PZ 0.03571 0.01028 0.08632 0.03116 0.07365 9 3 C 1S -0.07659 0.01901 0.00059 0.19548 -0.12550 10 1PX 0.18173 -0.12669 -0.15679 -0.07450 0.06236 11 1PY 0.09917 0.17466 0.06661 -0.10955 -0.01093 12 1PZ 0.04987 0.00053 0.07459 0.06750 0.22027 13 4 C 1S -0.06726 0.03188 -0.10500 -0.08021 0.18446 14 1PX 0.19626 -0.14084 -0.04767 0.17810 0.02001 15 1PY -0.12923 -0.14328 -0.14383 -0.05263 0.08510 16 1PZ -0.01035 -0.09707 0.15918 0.07070 0.18043 17 5 C 1S -0.01011 0.07909 0.10514 0.12599 -0.06167 18 1PX 0.00886 0.17095 0.15467 -0.14225 -0.17811 19 1PY -0.24563 0.15305 0.00215 0.21848 -0.17676 20 1PZ -0.03409 0.01513 0.11390 0.02139 0.04547 21 6 C 1S -0.05380 -0.01536 -0.08219 -0.14429 0.08695 22 1PX -0.27350 0.04998 -0.25873 0.05912 0.13658 23 1PY -0.09290 0.24803 0.06115 -0.10823 -0.02857 24 1PZ -0.05768 0.02028 0.00884 0.01678 0.07906 25 7 H 1S 0.06515 -0.11507 0.00399 0.04898 0.30587 26 8 H 1S -0.19255 0.11045 0.01834 0.27642 -0.02794 27 9 H 1S -0.17130 0.13563 -0.09587 -0.14265 0.19530 28 10 C 1S 0.02310 -0.06461 0.06721 -0.01796 -0.00309 29 1PX -0.26120 -0.07558 0.04938 0.19605 -0.11353 30 1PY -0.07667 0.21661 0.06324 0.01938 -0.32560 31 1PZ 0.03147 0.11430 0.04823 0.26715 0.34274 32 11 C 1S 0.00085 -0.08958 -0.00257 -0.06092 -0.05588 33 1PX -0.22519 -0.08763 -0.26003 -0.14941 -0.02639 34 1PY 0.10782 -0.25413 -0.12649 0.19204 -0.25221 35 1PZ -0.15299 -0.26910 0.39492 0.01267 0.15411 36 12 H 1S -0.16355 0.14488 0.06846 0.21091 -0.16606 37 13 H 1S -0.21476 0.09401 -0.17975 -0.06739 0.13180 38 14 H 1S 0.08583 -0.06799 -0.26527 0.05027 -0.23574 39 15 O 1S -0.01350 -0.06314 -0.13124 0.05577 0.05272 40 1PX 0.19500 0.38362 0.07889 -0.09889 0.06314 41 1PY 0.28477 0.10576 -0.01692 0.24660 0.06106 42 1PZ -0.03831 -0.08483 0.38563 0.03598 0.09956 43 16 S 1S 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1.01526 25 7 H 1S 0.80712 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16922 31 1PZ 1.19144 32 11 C 1S 1.09745 33 1PX 0.82937 34 1PY 0.99122 35 1PZ 1.10137 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 O 1S 1.86810 40 1PX 1.47868 41 1PY 1.52044 42 1PZ 1.70504 43 16 S 1S 1.83090 44 1PX 1.04360 45 1PY 0.76783 46 1PZ 0.78733 47 1D 0 0.08239 48 1D+1 0.10892 49 1D-1 0.10134 50 1D+2 0.02250 51 1D-2 0.03925 52 17 O 1S 1.88525 53 1PX 1.77376 54 1PY 1.70567 55 1PZ 1.32691 56 18 H 1S 0.85290 57 19 H 1S 0.80516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092851 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158018 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606989 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019422 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844780 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572252 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784059 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691595 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852904 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805159 Mulliken charges: 1 1 C -0.119036 2 C -0.201232 3 C 0.103067 4 C -0.092851 5 C -0.142143 6 C -0.158018 7 H 0.192882 8 H 0.145599 9 H 0.152071 10 C -0.606989 11 C -0.019422 12 H 0.147639 13 H 0.149182 14 H 0.155220 15 O -0.572252 16 S 1.215941 17 O -0.691595 18 H 0.147096 19 H 0.194841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049160 3 C 0.103067 4 C -0.092851 5 C 0.005497 6 C -0.008836 10 C -0.219266 11 C 0.282893 15 O -0.572252 16 S 1.215941 17 O -0.691595 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4428 Y= -0.9227 Z= -2.6673 Tot= 3.1698 N-N= 3.431222673979D+02 E-N=-6.145751134114D+02 KE=-3.440785715497D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938729 2 O -1.103579 -1.088993 3 O -1.065842 -0.917332 4 O -1.003183 -0.996256 5 O -0.980803 -0.942778 6 O -0.920410 -0.884440 7 O -0.861086 -0.837750 8 O -0.810167 -0.726942 9 O -0.785180 -0.775392 10 O -0.706026 -0.673632 11 O -0.649443 -0.581834 12 O -0.616407 -0.549627 13 O -0.590194 -0.545446 14 O -0.587720 -0.554660 15 O -0.572373 -0.572007 16 O -0.545479 -0.494923 17 O -0.535337 -0.463283 18 O -0.526534 -0.505373 19 O -0.515148 -0.451761 20 O -0.487801 -0.437011 21 O -0.474611 -0.430501 22 O -0.468026 -0.415042 23 O -0.450893 -0.407695 24 O -0.445695 -0.378242 25 O -0.409660 -0.292058 26 O -0.396680 -0.290062 27 O -0.359021 -0.392923 28 O -0.348017 -0.387017 29 O -0.328883 -0.272218 30 V 0.004049 -0.286036 31 V 0.005495 -0.279946 32 V 0.010273 -0.112234 33 V 0.026766 -0.144402 34 V 0.049462 -0.127063 35 V 0.090078 -0.244025 36 V 0.111621 -0.130441 37 V 0.123300 -0.211528 38 V 0.137214 -0.203378 39 V 0.161658 -0.226165 40 V 0.170551 -0.208480 41 V 0.174434 -0.172426 42 V 0.178259 -0.223095 43 V 0.180083 -0.226288 44 V 0.185542 -0.201733 45 V 0.192957 -0.249423 46 V 0.200422 -0.249348 47 V 0.202216 -0.237153 48 V 0.206772 -0.196551 49 V 0.209260 -0.238054 50 V 0.210872 -0.180464 51 V 0.216957 -0.144546 52 V 0.220321 -0.229989 53 V 0.222540 -0.228570 54 V 0.226301 -0.190817 55 V 0.228762 -0.122968 56 V 0.234000 -0.106273 57 V 0.266773 -0.032233 Total kinetic energy from orbitals=-3.440785715497D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007602 -0.000008157 0.000001565 2 6 -0.000012811 -0.000002671 -0.000001548 3 6 0.000006386 0.000003572 0.000001396 4 6 0.000003628 0.000001432 -0.000000120 5 6 -0.000010240 -0.000001454 -0.000000576 6 6 0.000004868 0.000009294 -0.000000218 7 1 0.000001820 0.000002074 -0.000001577 8 1 -0.000001247 0.000001183 0.000000009 9 1 0.000001444 0.000000569 0.000000221 10 6 -0.000004909 -0.000008229 0.000003017 11 6 -0.000011194 0.000007631 -0.000006725 12 1 0.000001315 0.000000018 -0.000000196 13 1 -0.000000565 -0.000001183 -0.000000060 14 1 -0.000000473 -0.000003075 0.000001312 15 8 0.000010253 0.000001256 0.000005327 16 16 -0.000000326 -0.000001249 -0.000009951 17 8 0.000001402 0.000000452 0.000006133 18 1 0.000002300 -0.000003468 0.000001713 19 1 0.000000745 0.000002006 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012811 RMS 0.000004681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009222 RMS 0.000002032 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00755 0.01177 0.01419 0.01630 0.01971 Eigenvalues --- 0.02056 0.02068 0.02084 0.02126 0.02128 Eigenvalues --- 0.02149 0.04225 0.05518 0.06547 0.07136 Eigenvalues --- 0.07737 0.10137 0.10925 0.12029 0.12286 Eigenvalues --- 0.14884 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19886 0.21463 0.22000 0.22659 0.23914 Eigenvalues --- 0.24352 0.24706 0.31212 0.32396 0.32486 Eigenvalues --- 0.32616 0.32645 0.32797 0.34832 0.34948 Eigenvalues --- 0.34952 0.35014 0.35857 0.39862 0.40820 Eigenvalues --- 0.41177 0.44248 0.45122 0.45826 0.46526 Eigenvalues --- 0.89953 RFO step: Lambda= 0.00000000D+00 EMin= 7.54502691D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00001 0.00000 -0.00001 -0.00001 2.63292 R2 2.64562 0.00001 0.00000 0.00001 0.00001 2.64563 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66244 0.00001 0.00000 0.00002 0.00002 2.66246 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65460 0.00000 0.00000 0.00001 0.00001 2.65460 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65766 0.00000 0.00000 0.00001 0.00001 2.65767 R9 2.84451 0.00000 0.00000 0.00000 0.00000 2.84451 R10 2.63335 -0.00001 0.00000 -0.00001 -0.00001 2.63334 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09410 0.00000 0.00000 0.00000 0.00000 2.09410 R14 3.44488 0.00000 0.00000 0.00001 0.00001 3.44489 R15 2.09680 0.00000 0.00000 0.00000 0.00000 2.09680 R16 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69686 0.00001 0.00000 0.00002 0.00002 2.69689 R18 2.10125 0.00000 0.00000 -0.00001 -0.00001 2.10124 R19 3.18846 0.00000 0.00000 0.00001 0.00001 3.18847 R20 2.76655 -0.00001 0.00000 -0.00001 -0.00001 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09566 0.00000 0.00000 0.00001 0.00001 2.09567 A3 2.09482 0.00000 0.00000 -0.00001 -0.00001 2.09481 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08673 0.00000 0.00000 0.00001 0.00001 2.08675 A6 2.08777 0.00000 0.00000 -0.00001 -0.00001 2.08776 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05710 0.00000 0.00000 0.00000 0.00000 2.05709 A9 2.14546 0.00000 0.00000 0.00001 0.00001 2.14546 A10 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08854 0.00000 0.00000 -0.00001 -0.00001 2.08853 A15 2.08581 0.00000 0.00000 0.00001 0.00001 2.08582 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09644 0.00000 0.00000 -0.00001 -0.00001 2.09643 A18 2.09729 0.00000 0.00000 0.00001 0.00001 2.09730 A19 1.93645 0.00000 0.00000 0.00001 0.00001 1.93646 A20 1.98423 0.00000 0.00000 -0.00001 -0.00001 1.98423 A21 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.89563 0.00000 0.00000 -0.00002 -0.00002 1.89561 A23 1.85347 0.00000 0.00000 0.00002 0.00002 1.85349 A24 1.87506 0.00000 0.00000 -0.00001 -0.00001 1.87505 A25 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A26 2.00160 0.00000 0.00000 0.00000 0.00000 2.00160 A27 1.92873 0.00000 0.00000 0.00001 0.00001 1.92874 A28 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78358 A29 1.90891 0.00000 0.00000 0.00003 0.00003 1.90894 A30 1.88236 0.00000 0.00000 -0.00003 -0.00003 1.88233 A31 2.05608 0.00000 0.00000 -0.00002 -0.00002 2.05606 A32 1.69656 0.00000 0.00000 0.00001 0.00001 1.69657 A33 1.87766 0.00000 0.00000 0.00002 0.00002 1.87768 A34 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13878 D3 3.13923 0.00000 0.00000 0.00000 0.00000 3.13923 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D6 3.14079 0.00000 0.00000 0.00000 0.00000 3.14079 D7 -3.13760 0.00000 0.00000 -0.00001 -0.00001 -3.13761 D8 0.00133 0.00000 0.00000 -0.00001 -0.00001 0.00132 D9 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D10 3.12192 0.00000 0.00000 0.00001 0.00001 3.12193 D11 3.13865 0.00000 0.00000 0.00000 0.00000 3.13866 D12 -0.02273 0.00000 0.00000 0.00001 0.00001 -0.02272 D13 -0.00161 0.00000 0.00000 0.00000 0.00000 -0.00161 D14 -3.11335 0.00000 0.00000 -0.00002 -0.00002 -3.11337 D15 -3.12236 0.00000 0.00000 -0.00001 -0.00001 -3.12237 D16 0.04908 0.00000 0.00000 -0.00002 -0.00002 0.04906 D17 0.61474 0.00000 0.00000 0.00003 0.00003 0.61477 D18 2.75735 0.00000 0.00000 0.00001 0.00001 2.75737 D19 -1.42697 0.00000 0.00000 0.00000 0.00000 -1.42697 D20 -2.54743 0.00000 0.00000 0.00004 0.00004 -2.54739 D21 -0.40482 0.00000 0.00000 0.00002 0.00002 -0.40480 D22 1.69404 0.00000 0.00000 0.00000 0.00000 1.69405 D23 0.00329 0.00000 0.00000 0.00000 0.00000 0.00328 D24 -3.13608 0.00000 0.00000 0.00001 0.00001 -3.13607 D25 3.11710 0.00000 0.00000 0.00001 0.00001 3.11711 D26 -0.02226 0.00000 0.00000 0.00002 0.00002 -0.02224 D27 -2.25498 0.00000 0.00000 0.00002 0.00002 -2.25496 D28 -0.23470 0.00000 0.00000 0.00001 0.00001 -0.23469 D29 1.89718 0.00000 0.00000 -0.00002 -0.00002 1.89717 D30 0.91568 0.00000 0.00000 0.00000 0.00000 0.91569 D31 2.93596 0.00000 0.00000 -0.00001 -0.00001 2.93595 D32 -1.21534 0.00000 0.00000 -0.00003 -0.00003 -1.21537 D33 -0.00341 0.00000 0.00000 0.00001 0.00001 -0.00341 D34 3.14085 0.00000 0.00000 0.00000 0.00000 3.14085 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13595 D36 -0.00297 0.00000 0.00000 -0.00001 -0.00001 -0.00297 D37 0.79660 0.00000 0.00000 0.00000 0.00000 0.79660 D38 -1.18383 0.00000 0.00000 -0.00001 -0.00001 -1.18383 D39 2.96148 0.00000 0.00000 0.00000 0.00000 2.96147 D40 0.98105 0.00000 0.00000 -0.00001 -0.00001 0.98104 D41 -1.32381 0.00000 0.00000 0.00001 0.00001 -1.32380 D42 2.97895 0.00000 0.00000 0.00000 0.00000 2.97895 D43 0.84741 0.00000 0.00000 0.00000 0.00000 0.84741 D44 2.96275 0.00000 0.00000 -0.00001 -0.00001 2.96274 D45 -1.30944 0.00000 0.00000 0.00001 0.00001 -1.30944 D46 -1.06451 0.00000 0.00000 -0.00001 -0.00001 -1.06452 D47 0.88436 0.00000 0.00000 0.00002 0.00002 0.88438 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-8.127222D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0243 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8184 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5611 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6203 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8631 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9256 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5336 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7623 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6834 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6646 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5082 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1174 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1658 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9503 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6882 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6343 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.6115 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1961 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.4328 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8324 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.683 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.508 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1917 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3727 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8514 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8049 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2059 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5821 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8021 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8387 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0396 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1072 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9542 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7711 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0759 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0067 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8728 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8316 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3023 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0925 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3819 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8982 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8123 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2221 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9847 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7592 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9571 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.1945 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.0616 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1884 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.684 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5969 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2755 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.201 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4474 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.7007 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4647 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2183 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6337 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1956 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9575 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.677 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1699 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6417 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -67.8282 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.6801 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 56.2101 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -75.849 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 170.6811 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.5531 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.7533 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -75.0256 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -60.9921 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 50.6703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958084 -0.860453 -0.129040 2 6 0 -1.718876 -1.443684 0.126795 3 6 0 -0.559117 -0.652359 0.244171 4 6 0 -0.662781 0.741143 0.100170 5 6 0 -1.917989 1.319756 -0.159725 6 6 0 -3.059556 0.528515 -0.272121 7 1 0 0.770540 -2.332978 0.049126 8 1 0 -3.846190 -1.483789 -0.219603 9 1 0 -1.645924 -2.524725 0.234457 10 6 0 0.727549 -1.342339 0.543880 11 6 0 0.512355 1.679150 0.170736 12 1 0 -2.000025 2.400158 -0.276960 13 1 0 -4.025601 0.987672 -0.472735 14 1 0 0.330746 2.516539 0.878050 15 8 0 1.707711 1.098803 0.691301 16 16 0 2.201769 -0.385661 0.059538 17 8 0 2.225108 -0.319279 -1.402764 18 1 0 0.743551 2.090385 -0.836155 19 1 0 0.801046 -1.537250 1.633728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393286 0.000000 3 C 2.436726 1.408905 0.000000 4 C 2.808213 2.426832 1.404753 0.000000 5 C 2.415792 2.785380 2.428766 1.406373 0.000000 6 C 1.400000 2.417876 2.813044 2.434819 1.393510 7 H 4.012818 2.644630 2.151862 3.392231 4.540294 8 H 1.088798 2.155705 3.422165 3.897008 3.403147 9 H 2.150278 1.088835 2.164948 3.413282 3.874201 10 C 3.777423 2.483793 1.490439 2.543775 3.818466 11 C 4.310846 3.838283 2.566979 1.505251 2.478899 12 H 3.401667 3.875201 3.415502 2.163973 1.089836 13 H 2.161778 3.404689 3.901303 3.420169 2.156452 14 H 4.820239 4.522024 3.351951 2.178124 2.750650 15 O 5.126528 4.303999 2.899138 2.469127 3.730786 16 S 5.185082 4.061452 2.779876 3.078471 4.464183 17 O 5.364767 4.377082 3.251960 3.423917 4.625671 18 H 4.786393 4.413668 3.222839 2.162158 2.852231 19 H 4.206716 2.937620 2.136339 3.112180 4.332679 6 7 8 9 10 6 C 0.000000 7 H 4.791761 0.000000 8 H 2.161231 4.701865 0.000000 9 H 3.402536 2.431134 2.476063 0.000000 10 C 4.302106 1.108150 4.639181 2.669673 0.000000 11 C 3.778708 4.022265 5.399395 4.725970 3.052039 12 H 2.150739 5.494082 4.300774 4.964011 4.703161 13 H 1.088262 5.856793 2.490860 4.301153 5.390259 14 H 4.095031 4.939468 5.886787 5.453052 3.893592 15 O 4.896963 3.614941 6.192362 4.958380 2.634696 16 S 5.350444 2.416727 6.153179 4.405784 1.822949 17 O 5.470355 2.877279 6.294173 4.746512 2.660593 18 H 4.149843 4.511163 5.849836 5.306132 3.699777 19 H 4.775342 1.773437 5.003448 2.986759 1.109577 11 12 13 14 15 11 C 0.000000 12 H 2.651855 0.000000 13 H 4.635218 2.477176 0.000000 14 H 1.111078 2.603860 4.810386 0.000000 15 O 1.427118 4.047019 5.851341 1.985166 0.000000 16 S 2.670193 5.052632 6.399179 3.548726 1.687261 17 O 3.066455 5.149225 6.453250 4.102753 2.581427 18 H 1.111933 2.817067 4.908448 1.813977 2.060573 19 H 3.545267 5.196144 5.840286 4.150354 2.942615 16 17 18 19 16 S 0.000000 17 O 1.463994 0.000000 18 H 3.009895 2.884881 0.000000 19 H 2.401303 3.568149 4.389005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958084 -0.860453 0.129040 2 6 0 1.718876 -1.443684 -0.126795 3 6 0 0.559117 -0.652359 -0.244171 4 6 0 0.662781 0.741143 -0.100170 5 6 0 1.917989 1.319756 0.159725 6 6 0 3.059556 0.528515 0.272121 7 1 0 -0.770540 -2.332978 -0.049126 8 1 0 3.846190 -1.483789 0.219603 9 1 0 1.645924 -2.524725 -0.234457 10 6 0 -0.727549 -1.342339 -0.543880 11 6 0 -0.512355 1.679150 -0.170736 12 1 0 2.000025 2.400158 0.276960 13 1 0 4.025601 0.987672 0.472735 14 1 0 -0.330746 2.516539 -0.878050 15 8 0 -1.707711 1.098803 -0.691301 16 16 0 -2.201769 -0.385661 -0.059538 17 8 0 -2.225108 -0.319279 1.402764 18 1 0 -0.743551 2.090385 0.836155 19 1 0 -0.801046 -1.537250 -1.633728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488140 0.7369308 0.6155986 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.958084,-0.860453,-0.12904|C,- 1.718876,-1.443684,0.126795|C,-0.559117,-0.652359,0.244171|C,-0.662781 ,0.741143,0.10017|C,-1.917989,1.319756,-0.159725|C,-3.059556,0.528515, -0.272121|H,0.77054,-2.332978,0.049126|H,-3.84619,-1.483789,-0.219603| H,-1.645924,-2.524725,0.234457|C,0.727549,-1.342339,0.54388|C,0.512355 ,1.67915,0.170736|H,-2.000025,2.400158,-0.27696|H,-4.025601,0.987672,- 0.472735|H,0.330746,2.516539,0.87805|O,1.707711,1.098803,0.691301|S,2. 201769,-0.385661,0.059538|O,2.225108,-0.319279,-1.402764|H,0.743551,2. 090385,-0.836155|H,0.801046,-1.53725,1.633728||Version=EM64W-G09RevD.0 1|State=1-A|HF=-0.0780083|RMSD=6.509e-009|RMSF=4.681e-006|Dipole=-0.56 76426,-0.3630242,1.0494109|PG=C01 [X(C8H8O2S1)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 21:43:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Endo\ENDO Diels-Alder Xylylene Opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.958084,-0.860453,-0.12904 C,0,-1.718876,-1.443684,0.126795 C,0,-0.559117,-0.652359,0.244171 C,0,-0.662781,0.741143,0.10017 C,0,-1.917989,1.319756,-0.159725 C,0,-3.059556,0.528515,-0.272121 H,0,0.77054,-2.332978,0.049126 H,0,-3.84619,-1.483789,-0.219603 H,0,-1.645924,-2.524725,0.234457 C,0,0.727549,-1.342339,0.54388 C,0,0.512355,1.67915,0.170736 H,0,-2.000025,2.400158,-0.27696 H,0,-4.025601,0.987672,-0.472735 H,0,0.330746,2.516539,0.87805 O,0,1.707711,1.098803,0.691301 S,0,2.201769,-0.385661,0.059538 O,0,2.225108,-0.319279,-1.402764 H,0,0.743551,2.090385,-0.836155 H,0,0.801046,-1.53725,1.633728 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0888 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4089 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4048 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4904 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4064 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5053 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3935 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0898 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0883 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1081 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8229 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.1096 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.1111 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4271 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6873 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.903 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0726 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0243 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8184 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5611 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6203 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.201 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8631 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9256 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5336 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7623 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6834 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6646 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5082 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1174 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1658 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9503 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6882 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.6343 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.6115 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 106.1961 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 107.4328 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8324 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.683 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 110.508 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.1917 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 109.3727 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 107.8514 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.8049 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.2059 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 107.5821 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.8021 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0136 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8387 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8646 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0396 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1072 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9542 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7711 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0759 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0067 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8728 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8316 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.3023 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0925 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3819 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.8982 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8123 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2221 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 157.9847 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -81.7592 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9571 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -23.1945 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 97.0616 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1884 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.684 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.5969 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2755 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.201 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4474 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 108.7007 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4647 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.2183 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -69.6337 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1956 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9575 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.677 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1699 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 45.6417 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) -67.8282 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 169.6801 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) 56.2101 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -75.849 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 170.6811 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 48.5531 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 169.7533 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) -75.0256 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -60.9921 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) 50.6703 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958084 -0.860453 -0.129040 2 6 0 -1.718876 -1.443684 0.126795 3 6 0 -0.559117 -0.652359 0.244171 4 6 0 -0.662781 0.741143 0.100170 5 6 0 -1.917989 1.319756 -0.159725 6 6 0 -3.059556 0.528515 -0.272121 7 1 0 0.770540 -2.332978 0.049126 8 1 0 -3.846190 -1.483789 -0.219603 9 1 0 -1.645924 -2.524725 0.234457 10 6 0 0.727549 -1.342339 0.543880 11 6 0 0.512355 1.679150 0.170736 12 1 0 -2.000025 2.400158 -0.276960 13 1 0 -4.025601 0.987672 -0.472735 14 1 0 0.330746 2.516539 0.878050 15 8 0 1.707711 1.098803 0.691301 16 16 0 2.201769 -0.385661 0.059538 17 8 0 2.225108 -0.319279 -1.402764 18 1 0 0.743551 2.090385 -0.836155 19 1 0 0.801046 -1.537250 1.633728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393286 0.000000 3 C 2.436726 1.408905 0.000000 4 C 2.808213 2.426832 1.404753 0.000000 5 C 2.415792 2.785380 2.428766 1.406373 0.000000 6 C 1.400000 2.417876 2.813044 2.434819 1.393510 7 H 4.012818 2.644630 2.151862 3.392231 4.540294 8 H 1.088798 2.155705 3.422165 3.897008 3.403147 9 H 2.150278 1.088835 2.164948 3.413282 3.874201 10 C 3.777423 2.483793 1.490439 2.543775 3.818466 11 C 4.310846 3.838283 2.566979 1.505251 2.478899 12 H 3.401667 3.875201 3.415502 2.163973 1.089836 13 H 2.161778 3.404689 3.901303 3.420169 2.156452 14 H 4.820239 4.522024 3.351951 2.178124 2.750650 15 O 5.126528 4.303999 2.899138 2.469127 3.730786 16 S 5.185082 4.061452 2.779876 3.078471 4.464183 17 O 5.364767 4.377082 3.251960 3.423917 4.625671 18 H 4.786393 4.413668 3.222839 2.162158 2.852231 19 H 4.206716 2.937620 2.136339 3.112180 4.332679 6 7 8 9 10 6 C 0.000000 7 H 4.791761 0.000000 8 H 2.161231 4.701865 0.000000 9 H 3.402536 2.431134 2.476063 0.000000 10 C 4.302106 1.108150 4.639181 2.669673 0.000000 11 C 3.778708 4.022265 5.399395 4.725970 3.052039 12 H 2.150739 5.494082 4.300774 4.964011 4.703161 13 H 1.088262 5.856793 2.490860 4.301153 5.390259 14 H 4.095031 4.939468 5.886787 5.453052 3.893592 15 O 4.896963 3.614941 6.192362 4.958380 2.634696 16 S 5.350444 2.416727 6.153179 4.405784 1.822949 17 O 5.470355 2.877279 6.294173 4.746512 2.660593 18 H 4.149843 4.511163 5.849836 5.306132 3.699777 19 H 4.775342 1.773437 5.003448 2.986759 1.109577 11 12 13 14 15 11 C 0.000000 12 H 2.651855 0.000000 13 H 4.635218 2.477176 0.000000 14 H 1.111078 2.603860 4.810386 0.000000 15 O 1.427118 4.047019 5.851341 1.985166 0.000000 16 S 2.670193 5.052632 6.399179 3.548726 1.687261 17 O 3.066455 5.149225 6.453250 4.102753 2.581427 18 H 1.111933 2.817067 4.908448 1.813977 2.060573 19 H 3.545267 5.196144 5.840286 4.150354 2.942615 16 17 18 19 16 S 0.000000 17 O 1.463994 0.000000 18 H 3.009895 2.884881 0.000000 19 H 2.401303 3.568149 4.389005 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.958084 -0.860453 0.129040 2 6 0 1.718876 -1.443684 -0.126795 3 6 0 0.559117 -0.652359 -0.244171 4 6 0 0.662781 0.741143 -0.100170 5 6 0 1.917989 1.319756 0.159725 6 6 0 3.059556 0.528515 0.272121 7 1 0 -0.770540 -2.332978 -0.049126 8 1 0 3.846190 -1.483789 0.219603 9 1 0 1.645924 -2.524725 -0.234457 10 6 0 -0.727549 -1.342339 -0.543880 11 6 0 -0.512355 1.679150 -0.170736 12 1 0 2.000025 2.400158 0.276960 13 1 0 4.025601 0.987672 0.472735 14 1 0 -0.330746 2.516539 -0.878050 15 8 0 -1.707711 1.098803 -0.691301 16 16 0 -2.201769 -0.385661 -0.059538 17 8 0 -2.225108 -0.319279 1.402764 18 1 0 -0.743551 2.090385 0.836155 19 1 0 -0.801046 -1.537250 -1.633728 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1488140 0.7369308 0.6155986 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.589968698059 -1.626020726062 0.243850431981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 3.248204924261 -2.728167520031 -0.239607653226 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 1.056578077688 -1.232779924061 -0.461416147800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.252474724264 1.400557215859 -0.189293694938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.624474115934 2.493977253665 0.301836678368 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.781723064702 0.998748395692 0.514234336800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.456109595534 -4.408689494564 -0.092834514211 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 7.268245780706 -2.803955103737 0.414989699753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.110345563884 -4.771038944435 -0.443059348145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.374868324803 -2.536653090376 -1.027784077361 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.968210432977 3.173133621301 -0.322644109231 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.779499748466 4.535641142570 0.523378721557 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.607283572030 1.866429324491 0.893339855223 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -0.625019113597 4.755569487991 -1.659273859187 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 O15 Shell 15 SP 6 bf 39 - 42 -3.227105936237 2.076436795084 -1.306369393597 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 S16 Shell 16 SPD 6 bf 43 - 51 -4.160740331744 -0.728793591837 -0.112510342706 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 O17 Shell 17 SP 6 bf 52 - 55 -4.204844646304 -0.603349790399 2.650839960864 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 -1.405107533350 3.950255160289 1.580104126436 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 -1.513757537125 -2.904981496615 -3.087298323834 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 343.1222673979 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\bt1215\Year 3 TS Lab\Tutorial\Part 3 Diels-Alder\Diels-Alder Endo\ENDO Diels-Alder Xylylene Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.780082692477E-01 A.U. after 2 cycles NFock= 1 Conv=0.63D-09 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.54D-01 Max=2.87D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.89D-02 Max=3.80D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.11D-02 Max=1.09D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.41D-03 Max=2.38D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.09D-03 Max=1.05D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.84D-04 Max=2.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.52D-05 Max=7.68D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.11D-05 Max=2.31D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.27D-06 Max=5.93D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 32 RMS=1.35D-06 Max=1.52D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 8 RMS=3.02D-07 Max=3.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.01D-07 Max=1.15D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.54D-08 Max=2.08D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.25D-09 Max=4.03D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 90.82 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 -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 Alpha occ. eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57237 Alpha occ. eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 Alpha occ. eigenvalues -- -0.47461 -0.46803 -0.45089 -0.44569 -0.40966 Alpha occ. eigenvalues -- -0.39668 -0.35902 -0.34802 -0.32888 Alpha virt. eigenvalues -- 0.00405 0.00549 0.01027 0.02677 0.04946 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13721 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17443 0.17826 0.18008 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21087 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22876 0.23400 0.26677 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16459 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02550 0.32914 -0.16875 -0.08301 0.39494 2 1PX -0.01645 -0.10607 0.03765 -0.05667 -0.02485 3 1PY 0.00578 0.07175 -0.02726 -0.10689 0.01218 4 1PZ -0.00192 -0.01121 0.00360 -0.01929 -0.00332 5 2 C 1S 0.05638 0.33988 -0.14658 0.22393 0.23064 6 1PX -0.02784 0.00078 -0.02544 -0.14495 0.14620 7 1PY 0.02136 0.12817 -0.03651 -0.00813 0.01163 8 1PZ -0.00120 0.01065 -0.00838 -0.02599 0.02453 9 3 C 1S 0.15952 0.36004 -0.04331 0.37760 -0.14114 10 1PX -0.05298 0.10717 -0.06752 -0.08011 0.09555 11 1PY 0.01737 0.05705 0.05007 -0.14387 -0.13097 12 1PZ 0.00121 0.01814 -0.01157 -0.03331 0.00316 13 4 C 1S 0.13478 0.37699 0.08382 -0.08709 -0.40042 14 1PX -0.04686 0.08872 -0.12518 -0.08309 0.03698 15 1PY -0.02768 -0.06022 0.06366 -0.18458 -0.07269 16 1PZ -0.00421 0.00774 -0.01762 -0.03349 -0.00507 17 5 C 1S 0.04279 0.35051 -0.06851 -0.31488 -0.17514 18 1PX -0.02222 -0.02265 -0.05803 -0.03072 0.18250 19 1PY -0.01753 -0.12442 0.04708 0.02036 -0.03979 20 1PZ -0.00426 -0.01579 -0.00582 -0.00341 0.02526 21 6 C 1S 0.02333 0.33001 -0.15139 -0.27941 0.21819 22 1PX -0.01520 -0.11704 0.02940 0.05482 0.04724 23 1PY -0.00478 -0.05079 0.03494 -0.03731 -0.14178 24 1PZ -0.00272 -0.02393 0.00789 0.00546 -0.00560 25 7 H 1S 0.08059 0.03205 -0.02511 0.19624 -0.03724 26 8 H 1S 0.00508 0.09403 -0.05571 -0.03070 0.16652 27 9 H 1S 0.01986 0.09966 -0.04914 0.11595 0.09271 28 10 C 1S 0.22076 0.08678 -0.01500 0.45337 -0.10457 29 1PX -0.04334 0.08733 0.00319 0.09113 -0.03332 30 1PY 0.07359 0.02218 0.02649 0.01804 -0.02466 31 1PZ 0.04486 -0.00091 -0.02278 0.00235 -0.01043 32 11 C 1S 0.15978 0.14895 0.36706 -0.17341 -0.25620 33 1PX -0.05354 0.05719 -0.13877 -0.00996 -0.20523 34 1PY -0.07905 -0.04148 -0.08325 -0.02404 -0.00148 35 1PZ -0.00715 -0.00313 -0.06321 -0.00165 -0.04561 36 12 H 1S 0.01292 0.10546 -0.00933 -0.13637 -0.09343 37 13 H 1S 0.00438 0.09409 -0.04933 -0.11147 0.08985 38 14 H 1S 0.04352 0.05950 0.13819 -0.08631 -0.11714 39 15 O 1S 0.31774 0.03107 0.63198 -0.07075 0.41982 40 1PX 0.04867 0.05272 0.17329 -0.04225 -0.06533 41 1PY -0.10247 0.02505 0.02511 -0.06976 -0.07063 42 1PZ 0.11084 -0.00211 0.09452 -0.03233 0.02647 43 16 S 1S 0.57490 -0.13889 -0.09916 0.05084 0.06385 44 1PX 0.13586 0.02082 0.06349 0.10844 -0.00648 45 1PY 0.07365 -0.00674 0.12815 -0.07533 0.11864 46 1PZ 0.20562 -0.10463 -0.20834 -0.14428 -0.06383 47 1D 0 0.05185 -0.02764 -0.05178 -0.03489 -0.00943 48 1D+1 -0.01470 0.00181 -0.00189 -0.00673 -0.00253 49 1D-1 -0.00301 0.00013 -0.01003 -0.00015 -0.01585 50 1D+2 -0.00666 0.00362 -0.00978 0.00604 -0.01817 51 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01173 52 17 O 1S 0.47687 -0.21009 -0.35817 -0.24804 -0.06458 53 1PX 0.03149 0.00184 0.00815 0.01973 -0.00555 54 1PY -0.00254 0.00491 0.03216 -0.01377 0.02037 55 1PZ -0.27574 0.09665 0.13307 0.05797 0.00459 56 18 H 1S 0.06369 0.05323 0.13145 -0.08098 -0.11106 57 19 H 1S 0.07418 0.03834 0.00243 0.19828 -0.03807 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86109 -0.81017 -0.78518 -0.70603 1 1 C 1S 0.15428 0.27743 0.24155 -0.07831 0.20995 2 1PX -0.10784 0.12866 0.00819 -0.17042 0.08502 3 1PY -0.17451 0.04813 -0.11568 -0.22935 -0.11945 4 1PZ -0.03354 0.02524 -0.00830 -0.04832 -0.00195 5 2 C 1S 0.35180 -0.09068 -0.01118 0.33027 -0.15381 6 1PX 0.04401 0.14605 0.23189 0.05518 0.21927 7 1PY 0.00382 -0.06534 0.01932 -0.17905 -0.00436 8 1PZ 0.00778 0.01800 0.04313 -0.00649 0.02357 9 3 C 1S 0.09519 -0.20255 -0.15169 -0.24695 -0.13560 10 1PX 0.15673 -0.17952 0.01730 0.10857 -0.12448 11 1PY -0.02407 -0.10235 0.20914 -0.26030 0.11078 12 1PZ 0.02598 -0.03984 0.03574 -0.00274 -0.04650 13 4 C 1S 0.03928 -0.16139 0.23350 -0.15101 0.17304 14 1PX -0.12423 -0.18606 -0.04465 0.16050 0.14676 15 1PY -0.01200 0.16721 0.06167 0.30384 0.07638 16 1PZ -0.02026 -0.01271 0.01568 0.05689 -0.00954 17 5 C 1S -0.30936 -0.14311 -0.11101 0.32576 0.10962 18 1PX -0.13413 0.09448 -0.22511 -0.03823 -0.24274 19 1PY 0.01748 0.04456 -0.01647 0.17714 0.00787 20 1PZ -0.01979 0.02020 -0.03306 0.01074 -0.05330 21 6 C 1S -0.30394 0.20406 -0.19992 -0.18956 -0.19939 22 1PX 0.04543 0.12795 0.01362 -0.14634 -0.07447 23 1PY -0.14226 -0.12138 -0.18580 0.18246 -0.14806 24 1PZ -0.00549 0.00978 -0.01321 -0.00670 -0.03108 25 7 H 1S -0.10369 0.16863 -0.11287 0.10000 0.15514 26 8 H 1S 0.07444 0.17056 0.15004 -0.04169 0.18230 27 9 H 1S 0.15437 -0.00736 -0.02919 0.25347 -0.07625 28 10 C 1S -0.26758 0.31442 -0.13766 0.06770 0.23353 29 1PX 0.10363 -0.08408 -0.19903 -0.10282 -0.03269 30 1PY -0.01934 -0.06455 0.11161 -0.13228 -0.14134 31 1PZ 0.02039 -0.02011 0.01182 -0.01814 -0.11088 32 11 C 1S 0.26723 0.36152 0.00290 0.05395 -0.19463 33 1PX -0.02470 0.00764 0.20672 0.02032 0.03690 34 1PY 0.02921 0.09682 -0.06648 0.12563 -0.10099 35 1PZ -0.01279 0.00906 0.09353 0.02364 -0.12230 36 12 H 1S -0.13637 -0.03096 -0.07229 0.25043 0.03925 37 13 H 1S -0.14866 0.12897 -0.12959 -0.11677 -0.17518 38 14 H 1S 0.12794 0.19476 -0.03866 0.07555 -0.08694 39 15 O 1S -0.05566 -0.26159 -0.17264 0.02039 0.22706 40 1PX 0.13416 0.17681 -0.12973 -0.05775 -0.00499 41 1PY 0.18884 0.14539 -0.27958 -0.01301 0.07407 42 1PZ 0.02182 0.01933 0.03756 0.00463 -0.16484 43 16 S 1S -0.23113 0.01713 0.36660 0.12659 -0.27001 44 1PX -0.10936 0.07922 0.05868 -0.00422 0.01584 45 1PY 0.00996 -0.18427 0.05600 -0.02315 -0.07830 46 1PZ 0.17818 -0.00189 -0.13372 -0.03990 -0.01469 47 1D 0 0.03624 -0.00858 -0.02632 -0.00559 0.00675 48 1D+1 0.01158 -0.00264 -0.00681 -0.00200 -0.00784 49 1D-1 0.01082 0.02525 -0.01418 -0.00082 -0.00017 50 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 51 1D-2 0.01016 -0.02357 0.00515 -0.00659 -0.01474 52 17 O 1S 0.29071 -0.06044 -0.34084 -0.09743 0.30248 53 1PX -0.02054 0.02327 0.01833 -0.00439 -0.00853 54 1PY 0.00571 -0.03953 0.01442 -0.01008 -0.03457 55 1PZ -0.00463 0.00240 -0.09483 -0.03717 0.17967 56 18 H 1S 0.11733 0.17853 0.01149 0.06191 -0.18260 57 19 H 1S -0.13192 0.16041 -0.07204 0.05884 0.19164 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61641 -0.59019 -0.58772 -0.57237 1 1 C 1S -0.03272 -0.00293 0.07376 0.14168 -0.09298 2 1PX -0.24329 0.02478 -0.11948 0.30314 0.07663 3 1PY 0.12540 -0.26026 -0.12043 -0.07670 0.06920 4 1PZ -0.02826 -0.02174 0.00225 0.06597 0.08577 5 2 C 1S -0.03040 0.06279 -0.06218 -0.15452 0.05208 6 1PX 0.06117 0.15245 0.19252 -0.13858 -0.11590 7 1PY 0.23947 -0.17705 0.07148 0.09976 -0.23136 8 1PZ 0.03571 0.01028 0.08632 0.03116 0.07365 9 3 C 1S -0.07659 0.01901 0.00059 0.19548 -0.12550 10 1PX 0.18173 -0.12669 -0.15679 -0.07450 0.06236 11 1PY 0.09917 0.17466 0.06661 -0.10955 -0.01093 12 1PZ 0.04987 0.00053 0.07459 0.06750 0.22027 13 4 C 1S -0.06726 0.03188 -0.10500 -0.08021 0.18446 14 1PX 0.19626 -0.14084 -0.04767 0.17810 0.02001 15 1PY -0.12923 -0.14328 -0.14383 -0.05263 0.08510 16 1PZ -0.01035 -0.09707 0.15918 0.07070 0.18043 17 5 C 1S -0.01011 0.07909 0.10514 0.12599 -0.06167 18 1PX 0.00886 0.17095 0.15467 -0.14225 -0.17811 19 1PY -0.24563 0.15305 0.00215 0.21848 -0.17676 20 1PZ -0.03409 0.01513 0.11390 0.02139 0.04547 21 6 C 1S -0.05380 -0.01536 -0.08219 -0.14429 0.08695 22 1PX -0.27350 0.04998 -0.25873 0.05912 0.13658 23 1PY -0.09290 0.24803 0.06115 -0.10823 -0.02857 24 1PZ -0.05768 0.02028 0.00884 0.01678 0.07906 25 7 H 1S 0.06515 -0.11507 0.00399 0.04898 0.30587 26 8 H 1S -0.19255 0.11045 0.01834 0.27642 -0.02794 27 9 H 1S -0.17130 0.13563 -0.09587 -0.14265 0.19530 28 10 C 1S 0.02310 -0.06461 0.06721 -0.01796 -0.00309 29 1PX -0.26120 -0.07558 0.04938 0.19605 -0.11353 30 1PY -0.07667 0.21661 0.06324 0.01938 -0.32560 31 1PZ 0.03147 0.11430 0.04823 0.26715 0.34274 32 11 C 1S 0.00085 -0.08958 -0.00257 -0.06092 -0.05588 33 1PX -0.22519 -0.08763 -0.26003 -0.14941 -0.02639 34 1PY 0.10782 -0.25413 -0.12649 0.19204 -0.25221 35 1PZ -0.15299 -0.26910 0.39492 0.01267 0.15411 36 12 H 1S -0.16355 0.14488 0.06846 0.21091 -0.16606 37 13 H 1S -0.21476 0.09401 -0.17975 -0.06739 0.13180 38 14 H 1S 0.08583 -0.06799 -0.26527 0.05027 -0.23574 39 15 O 1S -0.01350 -0.06314 -0.13124 0.05577 0.05272 40 1PX 0.19500 0.38362 0.07889 -0.09889 0.06314 41 1PY 0.28477 0.10576 -0.01692 0.24660 0.06106 42 1PZ -0.03831 -0.08483 0.38563 0.03598 0.09956 43 16 S 1S 0.13969 0.03117 -0.13670 0.06133 -0.05876 44 1PX 0.01715 0.12625 0.14327 -0.09197 0.02794 45 1PY -0.27244 -0.21300 0.10553 -0.03522 -0.09377 46 1PZ 0.05150 0.05888 0.02800 0.16317 0.09618 47 1D 0 0.01174 0.01152 -0.04004 0.02421 -0.01034 48 1D+1 0.00087 0.00124 0.01259 0.01687 0.02015 49 1D-1 0.02497 0.01153 0.01900 0.00525 -0.00944 50 1D+2 0.02428 0.04087 -0.00846 0.00943 -0.01163 51 1D-2 -0.02974 -0.00831 0.01016 -0.01164 -0.00461 52 17 O 1S -0.16622 -0.08476 0.05985 -0.22278 -0.06293 53 1PX 0.00811 0.07146 0.10978 -0.02900 0.05324 54 1PY -0.13161 -0.12241 0.10584 -0.04041 -0.08439 55 1PZ -0.13839 -0.07703 0.11342 -0.25304 -0.04335 56 18 H 1S -0.03599 -0.25321 0.23969 0.04665 0.00189 57 19 H 1S 0.01088 -0.12469 -0.00987 -0.19533 -0.18388 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53534 -0.52653 -0.51515 -0.48780 1 1 C 1S 0.05475 0.03962 0.01135 -0.04072 -0.00540 2 1PX -0.15708 0.03243 -0.04975 0.26223 0.17572 3 1PY 0.15768 0.25588 0.00776 0.07451 -0.17777 4 1PZ 0.04930 -0.03159 -0.00452 0.03535 -0.13985 5 2 C 1S 0.00384 -0.00896 0.05984 0.02164 -0.04171 6 1PX -0.02830 -0.13744 -0.10250 -0.23815 -0.04719 7 1PY 0.18049 0.01855 0.37314 -0.18005 0.09675 8 1PZ 0.11586 -0.10400 0.01155 -0.07989 -0.12146 9 3 C 1S 0.02539 -0.04757 0.02966 0.00665 0.00636 10 1PX -0.07631 -0.00593 0.36422 0.08643 0.18938 11 1PY -0.19427 -0.26561 0.01730 -0.07991 0.05582 12 1PZ 0.14645 -0.15156 0.04927 -0.02768 -0.05472 13 4 C 1S -0.11164 -0.03523 -0.01080 -0.04480 -0.01696 14 1PX -0.12693 -0.00131 -0.05433 0.31110 0.12118 15 1PY 0.15326 0.27674 -0.01596 0.01553 -0.08992 16 1PZ 0.04624 -0.08452 0.03130 0.05755 -0.21258 17 5 C 1S 0.00314 0.05616 -0.03448 0.05025 0.01210 18 1PX 0.03157 -0.10462 -0.10401 -0.21064 0.09303 19 1PY 0.13003 0.03889 0.39666 -0.11543 -0.08557 20 1PZ 0.05440 -0.08730 0.04729 -0.04481 -0.20528 21 6 C 1S -0.01137 -0.00303 -0.05744 -0.00887 -0.03669 22 1PX -0.10693 -0.09900 0.33925 0.05886 0.01288 23 1PY -0.15499 -0.26064 -0.00865 -0.11306 0.18086 24 1PZ 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41 42 43 44 45 41 1PY 1.52044 42 1PZ 0.00000 1.70504 43 16 S 1S 0.00000 0.00000 1.83090 44 1PX 0.00000 0.00000 0.00000 1.04360 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76783 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78733 47 1D 0 0.00000 0.08239 48 1D+1 0.00000 0.00000 0.10892 49 1D-1 0.00000 0.00000 0.00000 0.10134 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02250 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 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 1D-2 0.03925 52 17 O 1S 0.00000 1.88525 53 1PX 0.00000 0.00000 1.77376 54 1PY 0.00000 0.00000 0.00000 1.70567 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.32691 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 0.85290 57 19 H 1S 0.00000 0.80516 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02899 3 1PY 1.00156 4 1PZ 0.98389 5 2 C 1S 1.10919 6 1PX 0.98327 7 1PY 1.07184 8 1PZ 1.03693 9 3 C 1S 1.07825 10 1PX 0.91970 11 1PY 0.93783 12 1PZ 0.96115 13 4 C 1S 1.10259 14 1PX 0.97857 15 1PY 0.98098 16 1PZ 1.03071 17 5 C 1S 1.10518 18 1PX 0.97016 19 1PY 1.06470 20 1PZ 1.00211 21 6 C 1S 1.10439 22 1PX 1.04548 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80712 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11263 30 1PY 1.16922 31 1PZ 1.19144 32 11 C 1S 1.09745 33 1PX 0.82937 34 1PY 0.99122 35 1PZ 1.10137 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 O 1S 1.86810 40 1PX 1.47868 41 1PY 1.52044 42 1PZ 1.70504 43 16 S 1S 1.83090 44 1PX 1.04360 45 1PY 0.76783 46 1PZ 0.78733 47 1D 0 0.08239 48 1D+1 0.10892 49 1D-1 0.10134 50 1D+2 0.02250 51 1D-2 0.03925 52 17 O 1S 1.88525 53 1PX 1.77376 54 1PY 1.70567 55 1PZ 1.32691 56 18 H 1S 0.85290 57 19 H 1S 0.80516 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119036 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201232 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092851 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142143 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158018 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.807118 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854401 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847929 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606989 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019422 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852361 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.850818 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844780 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572252 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784059 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.691595 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852904 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.805159 Mulliken charges: 1 1 C -0.119036 2 C -0.201232 3 C 0.103067 4 C -0.092851 5 C -0.142143 6 C -0.158018 7 H 0.192882 8 H 0.145599 9 H 0.152071 10 C -0.606989 11 C -0.019422 12 H 0.147639 13 H 0.149182 14 H 0.155220 15 O -0.572252 16 S 1.215941 17 O -0.691595 18 H 0.147096 19 H 0.194841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049160 3 C 0.103067 4 C -0.092851 5 C 0.005497 6 C -0.008836 10 C -0.219266 11 C 0.282893 15 O -0.572252 16 S 1.215941 17 O -0.691595 APT charges: 1 1 C -0.133466 2 C -0.242703 3 C 0.192396 4 C -0.109837 5 C -0.124400 6 C -0.241849 7 H 0.217864 8 H 0.180705 9 H 0.178504 10 C -0.813841 11 C 0.083892 12 H 0.170477 13 H 0.188374 14 H 0.131712 15 O -0.781152 16 S 1.564384 17 O -0.775201 18 H 0.113367 19 H 0.200785 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047239 2 C -0.064199 3 C 0.192396 4 C -0.109837 5 C 0.046078 6 C -0.053475 10 C -0.395191 11 C 0.328972 15 O -0.781152 16 S 1.564384 17 O -0.775201 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4428 Y= -0.9227 Z= -2.6673 Tot= 3.1698 N-N= 3.431222673979D+02 E-N=-6.145751134131D+02 KE=-3.440785715339D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164594 -0.938729 2 O -1.103579 -1.088993 3 O -1.065842 -0.917332 4 O -1.003183 -0.996256 5 O -0.980803 -0.942778 6 O -0.920410 -0.884440 7 O -0.861086 -0.837750 8 O -0.810167 -0.726942 9 O -0.785180 -0.775392 10 O -0.706026 -0.673632 11 O -0.649443 -0.581834 12 O -0.616407 -0.549627 13 O -0.590194 -0.545446 14 O -0.587720 -0.554660 15 O -0.572373 -0.572007 16 O -0.545479 -0.494923 17 O -0.535337 -0.463283 18 O -0.526534 -0.505373 19 O -0.515148 -0.451761 20 O -0.487801 -0.437011 21 O -0.474611 -0.430501 22 O -0.468026 -0.415042 23 O -0.450893 -0.407695 24 O -0.445695 -0.378242 25 O -0.409660 -0.292058 26 O -0.396680 -0.290062 27 O -0.359021 -0.392923 28 O -0.348017 -0.387017 29 O -0.328883 -0.272218 30 V 0.004049 -0.286036 31 V 0.005495 -0.279946 32 V 0.010273 -0.112234 33 V 0.026766 -0.144402 34 V 0.049462 -0.127063 35 V 0.090078 -0.244025 36 V 0.111621 -0.130441 37 V 0.123300 -0.211528 38 V 0.137214 -0.203378 39 V 0.161658 -0.226165 40 V 0.170551 -0.208480 41 V 0.174434 -0.172426 42 V 0.178259 -0.223095 43 V 0.180083 -0.226288 44 V 0.185542 -0.201733 45 V 0.192957 -0.249423 46 V 0.200422 -0.249348 47 V 0.202216 -0.237153 48 V 0.206772 -0.196552 49 V 0.209260 -0.238054 50 V 0.210872 -0.180464 51 V 0.216957 -0.144546 52 V 0.220321 -0.229989 53 V 0.222540 -0.228570 54 V 0.226301 -0.190817 55 V 0.228762 -0.122968 56 V 0.234000 -0.106273 57 V 0.266773 -0.032233 Total kinetic energy from orbitals=-3.440785715339D+01 Exact polarizability: 119.843 -0.595 102.529 1.172 0.675 50.091 Approx polarizability: 87.923 0.840 93.853 2.991 0.606 44.292 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 --- -1.4816 -0.6180 -0.1297 0.1412 0.9032 1.1624 Low frequencies --- 27.8992 97.2300 141.3217 Diagonal vibrational polarizability: 184.6208125 48.9461583 59.0212615 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 -- 27.8991 97.2300 141.3217 Red. masses -- 4.1160 5.3645 2.9707 Frc consts -- 0.0019 0.0299 0.0350 IR Inten -- 5.6985 9.0814 11.3940 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 0.13 -0.01 -0.02 0.14 -0.04 0.00 0.07 2 6 -0.05 -0.01 0.02 -0.04 -0.01 0.22 -0.04 -0.02 0.12 3 6 -0.03 0.01 -0.09 0.01 0.03 0.05 -0.03 -0.01 0.03 4 6 -0.02 0.01 -0.09 0.05 0.04 -0.08 -0.03 -0.01 0.02 5 6 -0.04 -0.01 0.03 0.09 0.03 -0.24 -0.02 0.01 -0.09 6 6 -0.06 -0.03 0.14 0.06 0.00 -0.14 -0.02 0.01 -0.09 7 1 -0.01 -0.05 -0.43 -0.02 0.02 -0.16 -0.03 -0.06 -0.25 8 1 -0.09 -0.04 0.22 -0.05 -0.05 0.28 -0.05 -0.01 0.15 9 1 -0.06 -0.01 0.02 -0.09 -0.02 0.41 -0.05 -0.03 0.21 10 6 -0.02 0.06 -0.21 0.01 0.07 -0.06 -0.01 0.01 -0.11 11 6 0.00 0.04 -0.19 0.06 0.05 0.01 -0.08 -0.05 0.22 12 1 -0.03 -0.01 0.03 0.14 0.05 -0.42 -0.01 0.02 -0.18 13 1 -0.07 -0.04 0.22 0.09 0.00 -0.27 0.00 0.02 -0.19 14 1 -0.01 -0.11 -0.37 0.00 0.03 -0.04 -0.10 0.19 0.50 15 8 -0.08 0.01 0.02 -0.03 0.10 0.19 0.02 -0.01 -0.06 16 16 0.03 0.00 0.08 -0.01 0.02 -0.03 0.01 -0.02 -0.03 17 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 18 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 19 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 4 5 6 A A A Frequencies -- 225.4977 254.8740 294.3797 Red. masses -- 3.1024 3.3810 7.3362 Frc consts -- 0.0929 0.1294 0.3746 IR Inten -- 5.3587 3.3121 19.6097 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.16 -0.04 0.00 0.00 0.11 0.06 0.00 2 6 -0.04 -0.02 0.16 -0.03 -0.01 0.00 0.16 -0.08 0.05 3 6 -0.03 -0.01 0.18 -0.05 -0.02 0.02 0.08 -0.19 -0.01 4 6 -0.04 -0.01 0.18 -0.06 -0.02 0.00 -0.06 -0.19 -0.02 5 6 -0.03 -0.01 0.16 -0.06 -0.01 -0.01 -0.12 -0.07 0.01 6 6 0.02 0.01 -0.16 -0.06 0.01 0.01 -0.02 0.07 -0.02 7 1 -0.07 -0.05 -0.22 -0.05 0.08 0.61 -0.06 -0.11 -0.17 8 1 0.05 0.03 -0.38 -0.04 0.02 0.00 0.19 0.16 -0.01 9 1 -0.07 -0.03 0.28 -0.02 -0.01 0.00 0.27 -0.09 0.12 10 6 0.00 0.03 -0.04 -0.02 -0.12 0.16 0.04 -0.08 -0.09 11 6 0.01 0.03 -0.08 0.00 0.06 0.01 0.03 -0.07 -0.02 12 1 -0.04 -0.03 0.28 -0.07 -0.01 -0.02 -0.24 -0.06 0.05 13 1 0.06 0.02 -0.38 -0.07 0.01 0.03 -0.07 0.19 -0.06 14 1 0.11 -0.15 -0.27 0.04 0.05 0.02 0.08 -0.23 -0.21 15 8 0.01 -0.01 -0.05 -0.03 0.11 0.03 -0.23 0.18 0.32 16 16 0.00 0.01 -0.02 0.04 0.07 -0.08 0.03 -0.03 -0.07 17 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 18 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 19 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 7 8 9 A A A Frequencies -- 338.9698 393.0152 410.1030 Red. masses -- 5.8832 9.0035 2.4856 Frc consts -- 0.3983 0.8194 0.2463 IR Inten -- 20.3448 26.3028 12.1121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 -0.02 0.19 -0.04 -0.02 -0.02 0.00 0.06 2 6 -0.15 0.05 -0.01 0.13 0.05 0.00 0.02 0.00 -0.16 3 6 -0.03 0.22 0.02 0.09 0.05 0.13 -0.03 -0.03 0.18 4 6 0.01 0.21 0.03 0.12 0.04 0.00 -0.05 -0.03 0.20 5 6 0.11 0.02 0.02 0.20 -0.03 -0.02 0.00 0.01 -0.15 6 6 0.02 -0.14 -0.01 0.20 -0.05 0.11 -0.03 0.00 0.03 7 1 0.26 0.04 0.18 -0.07 0.24 0.19 -0.06 -0.08 -0.18 8 1 -0.16 -0.24 -0.04 0.17 -0.08 -0.13 -0.02 0.00 0.12 9 1 -0.32 0.06 -0.03 0.10 0.06 -0.09 0.09 0.04 -0.55 10 6 0.10 0.00 0.05 -0.02 0.20 0.10 0.00 0.00 0.00 11 6 -0.07 0.13 -0.01 -0.09 -0.17 -0.05 0.01 0.03 0.00 12 1 0.28 0.01 0.05 0.25 -0.03 -0.11 0.06 0.05 -0.54 13 1 0.08 -0.26 -0.02 0.18 -0.07 0.24 -0.03 0.01 0.05 14 1 -0.20 0.02 -0.18 -0.16 -0.14 -0.03 0.12 -0.14 -0.17 15 8 -0.09 -0.02 0.16 -0.25 -0.01 -0.01 0.02 0.00 0.00 16 16 0.07 -0.19 -0.06 -0.31 0.01 -0.07 0.01 0.00 -0.01 17 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 18 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 19 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 10 11 12 A A A Frequencies -- 437.0456 454.8117 568.7229 Red. masses -- 6.2546 2.7002 6.2539 Frc consts -- 0.7039 0.3291 1.1918 IR Inten -- 21.7360 1.4283 1.5818 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.14 0.08 0.02 -0.05 0.19 0.22 0.02 0.00 2 6 -0.08 0.10 -0.03 0.06 0.01 -0.08 0.03 0.31 0.07 3 6 -0.14 -0.02 -0.12 0.06 0.02 -0.13 -0.18 0.00 -0.05 4 6 0.11 -0.05 0.06 -0.04 0.00 0.12 -0.14 0.01 0.03 5 6 0.07 0.07 0.06 -0.01 -0.04 0.09 0.04 -0.29 -0.06 6 6 0.10 0.14 -0.07 0.05 -0.02 -0.19 0.25 -0.03 0.08 7 1 -0.08 -0.04 0.09 0.07 0.10 0.16 -0.06 -0.21 -0.12 8 1 -0.17 0.06 0.25 -0.04 -0.08 0.57 0.09 -0.17 -0.13 9 1 0.02 0.09 -0.02 0.04 0.02 -0.19 0.05 0.28 0.11 10 6 -0.16 -0.11 -0.05 0.03 0.03 0.00 -0.10 -0.21 -0.10 11 6 0.21 -0.03 0.02 -0.06 -0.01 0.00 -0.08 0.16 0.02 12 1 -0.05 0.07 0.12 0.00 -0.06 0.23 0.06 -0.26 -0.17 13 1 0.15 0.09 -0.24 0.10 0.04 -0.56 0.14 0.14 0.14 14 1 0.16 -0.22 -0.25 0.02 -0.08 -0.07 -0.02 0.15 0.03 15 8 0.22 -0.13 0.17 -0.07 0.01 -0.05 -0.01 0.06 -0.06 16 16 -0.16 -0.06 -0.04 0.00 0.02 0.01 0.01 -0.01 0.03 17 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 18 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 19 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 13 14 15 A A A Frequencies -- 613.9022 639.2021 663.1837 Red. masses -- 6.2136 3.4199 5.8250 Frc consts -- 1.3797 0.8233 1.5094 IR Inten -- 36.0438 26.2194 68.2201 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.12 -0.01 0.02 -0.01 0.08 -0.02 0.00 -0.06 2 6 0.15 -0.04 0.05 0.03 0.01 -0.08 0.02 -0.10 0.06 3 6 0.14 0.03 -0.09 -0.03 -0.03 0.19 0.08 0.00 -0.19 4 6 -0.17 0.06 -0.02 0.00 0.02 -0.22 0.01 -0.04 0.19 5 6 -0.18 -0.07 -0.07 -0.05 -0.05 0.07 0.02 0.07 -0.05 6 6 -0.19 -0.10 -0.02 -0.01 0.00 -0.08 -0.05 0.02 0.05 7 1 0.12 0.12 0.07 -0.06 -0.15 -0.23 0.17 0.10 0.20 8 1 0.28 0.02 0.01 0.00 -0.01 0.22 0.05 0.09 -0.12 9 1 0.02 -0.05 0.24 0.09 0.04 -0.36 -0.01 -0.12 0.34 10 6 0.08 0.08 0.01 -0.03 0.00 0.10 0.01 0.03 -0.02 11 6 -0.03 0.24 0.07 0.06 0.12 -0.04 0.08 0.08 0.03 12 1 -0.07 -0.08 -0.04 -0.10 -0.07 0.39 0.05 0.09 -0.32 13 1 -0.30 0.09 0.10 -0.02 0.06 -0.20 -0.04 -0.04 0.13 14 1 -0.13 0.07 -0.18 0.00 0.32 0.19 0.46 0.01 0.02 15 8 0.21 -0.17 0.10 0.07 0.14 -0.04 0.03 0.32 -0.17 16 16 -0.13 0.02 -0.02 -0.05 -0.10 0.01 -0.09 -0.18 0.05 17 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 18 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 19 1 0.05 0.07 0.02 0.11 0.34 0.00 -0.12 -0.21 0.04 16 17 18 A A A Frequencies -- 746.9571 792.7600 828.0867 Red. masses -- 4.9296 1.2672 4.6020 Frc consts -- 1.6205 0.4692 1.8593 IR Inten -- 22.7555 47.8343 13.0697 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.05 -0.02 0.01 -0.02 0.06 0.19 -0.15 -0.01 2 6 -0.03 0.05 -0.01 0.00 0.02 0.05 0.02 0.28 0.01 3 6 -0.03 -0.01 -0.08 -0.01 0.01 -0.01 -0.10 0.10 0.04 4 6 -0.06 -0.08 0.02 0.00 -0.01 -0.02 0.03 -0.02 0.03 5 6 -0.06 -0.16 -0.05 -0.03 -0.02 0.04 -0.06 0.12 -0.02 6 6 0.06 0.03 0.01 -0.03 -0.01 0.05 -0.23 -0.11 -0.08 7 1 -0.22 0.32 0.15 -0.01 0.15 0.17 0.02 0.04 0.07 8 1 -0.07 -0.02 0.15 0.11 0.04 -0.52 0.11 -0.16 0.28 9 1 -0.03 0.03 0.27 0.05 0.06 -0.39 -0.22 0.27 0.09 10 6 -0.21 0.38 0.19 -0.02 0.06 -0.04 -0.03 0.00 -0.05 11 6 0.01 -0.06 0.02 0.02 -0.02 -0.03 0.12 -0.24 -0.03 12 1 -0.17 -0.15 0.03 0.03 0.02 -0.36 -0.01 0.08 0.17 13 1 -0.03 0.13 0.18 0.05 0.07 -0.53 -0.31 -0.02 0.25 14 1 0.11 -0.15 -0.07 -0.03 0.06 0.06 0.26 -0.22 0.01 15 8 0.03 -0.03 0.02 0.01 0.00 0.01 0.02 0.06 0.00 16 16 0.12 -0.08 -0.04 0.01 -0.01 0.00 0.02 -0.01 0.01 17 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 18 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 19 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 20 21 A A A Frequencies -- 854.8499 873.4795 897.5029 Red. masses -- 1.9678 2.7175 1.4065 Frc consts -- 0.8472 1.2216 0.6675 IR Inten -- 41.3035 16.6128 10.1537 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.02 -0.10 0.03 -0.01 0.02 0.01 -0.06 2 6 0.03 0.01 -0.02 -0.06 0.09 -0.04 0.02 -0.01 -0.09 3 6 0.00 -0.02 -0.09 0.02 0.09 -0.05 -0.01 -0.01 0.05 4 6 0.04 0.03 0.02 -0.06 -0.05 -0.01 0.00 0.00 0.00 5 6 0.02 0.10 0.05 -0.06 -0.15 0.02 -0.02 -0.01 0.09 6 6 -0.05 -0.04 0.04 0.01 0.02 0.04 0.00 0.00 0.03 7 1 -0.02 -0.33 -0.40 0.43 -0.16 -0.22 -0.12 0.10 0.11 8 1 0.10 0.01 -0.11 -0.16 -0.07 -0.05 -0.05 -0.02 0.43 9 1 0.00 -0.02 0.20 -0.19 0.07 0.25 -0.06 -0.06 0.51 10 6 -0.10 -0.10 0.15 0.22 -0.03 0.11 -0.02 0.02 -0.05 11 6 -0.02 0.02 -0.01 0.06 -0.11 0.00 0.01 0.03 -0.06 12 1 0.16 0.12 -0.26 -0.11 -0.10 -0.32 0.09 0.05 -0.53 13 1 0.03 -0.03 -0.31 0.03 0.08 -0.26 0.03 0.02 -0.18 14 1 -0.05 0.04 0.01 0.16 -0.12 -0.01 -0.11 0.19 0.12 15 8 -0.03 0.00 0.00 0.02 0.03 0.00 0.00 -0.01 0.02 16 16 0.02 0.01 -0.01 -0.04 0.03 0.00 0.00 -0.01 0.00 17 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 18 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 19 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 22 23 24 A A A Frequencies -- 943.8489 971.1612 984.4278 Red. masses -- 1.6089 1.7346 1.7162 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2880 8.7324 0.4709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.02 0.00 -0.10 0.02 0.01 -0.13 2 6 0.02 0.01 -0.10 -0.01 -0.01 0.09 -0.01 -0.01 0.07 3 6 -0.01 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 -0.02 4 6 0.02 0.01 -0.08 0.02 0.01 -0.12 -0.01 0.00 0.06 5 6 0.02 0.02 -0.05 0.00 0.00 0.10 0.01 0.00 -0.11 6 6 -0.02 -0.01 0.09 0.00 0.00 0.00 -0.02 -0.01 0.15 7 1 -0.15 0.04 0.05 0.01 -0.01 0.00 0.06 0.00 0.00 8 1 0.04 0.01 -0.19 -0.08 -0.05 0.47 -0.09 -0.04 0.52 9 1 -0.08 -0.04 0.47 0.06 0.04 -0.41 0.04 0.02 -0.25 10 6 -0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.03 0.11 -0.05 -0.04 0.13 0.02 0.01 -0.05 12 1 -0.03 -0.01 0.29 0.08 0.05 -0.43 -0.08 -0.05 0.43 13 1 0.09 0.03 -0.50 0.02 -0.02 -0.01 0.09 0.06 -0.58 14 1 0.12 -0.29 -0.22 0.10 -0.33 -0.25 -0.03 0.12 0.09 15 8 0.00 0.01 -0.03 0.01 0.02 -0.03 0.00 -0.01 0.01 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 18 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 19 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 25 26 27 A A A Frequencies -- 1057.9937 1070.2408 1092.8628 Red. masses -- 2.3420 5.3122 1.7056 Frc consts -- 1.5446 3.5850 1.2002 IR Inten -- 94.9233 124.7832 39.9907 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.05 0.18 0.02 -0.01 -0.05 -0.01 2 6 0.08 -0.04 -0.02 -0.17 0.05 -0.03 0.04 0.00 0.03 3 6 -0.06 0.07 0.09 0.11 -0.17 0.03 -0.02 0.04 -0.07 4 6 -0.05 -0.05 -0.03 0.12 0.16 0.02 -0.04 -0.05 0.00 5 6 0.07 -0.01 0.01 -0.17 0.00 -0.03 0.05 0.02 0.01 6 6 -0.01 0.08 0.01 0.04 -0.19 -0.01 0.00 0.05 0.00 7 1 0.58 0.05 0.08 -0.17 0.09 0.13 -0.59 0.01 -0.02 8 1 0.12 0.14 0.03 -0.27 -0.29 -0.07 0.05 0.03 0.00 9 1 -0.13 -0.04 0.10 0.38 0.00 0.10 -0.16 0.03 -0.10 10 6 0.00 0.01 -0.06 0.06 0.00 -0.04 -0.01 -0.01 0.03 11 6 -0.02 0.00 0.00 -0.06 -0.08 -0.02 -0.01 0.01 -0.01 12 1 -0.15 0.01 0.01 0.40 -0.05 0.06 -0.13 0.04 -0.03 13 1 0.07 -0.09 0.00 -0.17 0.25 0.00 0.07 -0.11 0.00 14 1 0.06 -0.01 0.01 -0.08 -0.04 -0.03 0.07 0.04 0.05 15 8 0.01 0.00 0.00 0.05 0.05 0.02 0.00 0.00 0.00 16 16 0.00 0.01 0.09 -0.01 0.00 0.14 0.00 0.00 0.08 17 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 18 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 19 1 -0.66 -0.12 0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 28 29 30 A A A Frequencies -- 1114.5852 1151.5012 1155.3925 Red. masses -- 5.7709 1.2209 1.3541 Frc consts -- 4.2239 0.9538 1.0650 IR Inten -- 37.1273 4.8583 4.0862 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.01 0.03 0.00 -0.07 0.06 -0.01 2 6 -0.02 0.11 0.01 0.00 -0.04 0.00 0.05 0.05 0.01 3 6 -0.05 -0.09 0.00 0.01 0.04 0.01 -0.02 0.00 -0.01 4 6 0.10 -0.10 -0.04 -0.01 0.06 -0.03 -0.03 0.00 0.01 5 6 -0.01 0.00 0.01 0.01 -0.05 0.00 0.04 -0.05 0.00 6 6 -0.09 -0.05 -0.02 -0.01 0.00 0.00 -0.08 -0.05 -0.02 7 1 0.03 0.10 0.12 0.01 -0.05 -0.07 0.02 0.00 -0.01 8 1 -0.08 -0.05 -0.02 0.18 0.30 0.06 0.17 0.40 0.06 9 1 0.24 0.07 0.05 -0.03 -0.03 -0.02 0.48 0.02 0.08 10 6 0.09 0.05 0.00 -0.04 -0.01 0.00 0.00 0.01 0.01 11 6 0.33 0.26 0.15 0.00 -0.04 -0.03 -0.02 -0.02 0.00 12 1 0.07 -0.01 -0.03 0.28 -0.07 0.01 0.39 -0.09 0.06 13 1 -0.07 -0.07 -0.02 -0.08 0.15 0.00 0.16 -0.52 -0.02 14 1 0.61 0.10 0.18 0.58 0.00 0.17 -0.16 -0.01 -0.04 15 8 -0.28 -0.18 -0.09 0.01 0.00 0.05 0.01 0.01 -0.01 16 16 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 19 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 31 32 33 A A A Frequencies -- 1162.5053 1204.4283 1235.0004 Red. masses -- 1.3675 1.1580 1.1518 Frc consts -- 1.0889 0.9897 1.0350 IR Inten -- 22.2209 39.4228 44.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 2 6 -0.02 -0.06 -0.01 0.01 0.02 0.00 0.02 -0.02 0.00 3 6 0.00 0.06 0.00 0.03 0.00 0.02 -0.06 0.01 -0.01 4 6 0.02 0.06 0.03 -0.02 0.01 0.00 -0.01 -0.03 0.00 5 6 0.01 -0.07 -0.01 0.00 -0.01 0.00 0.05 0.01 0.01 6 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 7 1 -0.10 -0.04 -0.06 -0.45 0.22 0.46 0.27 0.16 0.39 8 1 0.26 0.38 0.08 0.06 0.12 0.02 -0.14 -0.21 -0.04 9 1 -0.27 -0.03 -0.05 -0.27 0.04 -0.02 0.35 -0.05 0.05 10 6 -0.03 -0.02 0.00 0.07 -0.07 -0.04 -0.04 -0.04 -0.02 11 6 0.07 -0.01 0.04 0.01 -0.01 0.00 -0.02 -0.01 -0.01 12 1 0.26 -0.09 0.05 0.05 -0.01 0.01 0.28 -0.01 0.04 13 1 -0.24 0.48 0.01 0.07 -0.15 0.00 -0.19 0.39 0.00 14 1 -0.29 -0.07 -0.13 0.03 0.01 0.02 -0.01 0.05 0.07 15 8 -0.04 -0.01 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 17 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 19 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 34 35 36 A A A Frequencies -- 1242.6967 1245.3237 1275.8187 Red. masses -- 1.1659 1.2198 1.4357 Frc consts -- 1.0608 1.1146 1.3769 IR Inten -- 19.1694 4.0803 45.6388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.03 -0.01 -0.01 0.05 0.04 0.01 2 6 0.05 -0.01 0.01 0.05 0.00 0.01 -0.01 -0.03 0.00 3 6 0.03 0.04 0.01 0.03 0.03 0.01 0.05 -0.01 0.01 4 6 -0.06 0.02 0.00 -0.06 0.01 -0.01 -0.07 0.04 0.00 5 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.08 0.03 -0.01 6 6 -0.01 0.03 0.00 -0.01 0.04 0.00 0.05 0.01 0.01 7 1 -0.25 -0.04 -0.11 -0.27 -0.08 -0.21 0.35 0.03 0.12 8 1 -0.24 -0.32 -0.07 -0.21 -0.28 -0.06 -0.02 -0.06 -0.01 9 1 0.14 -0.01 0.02 0.02 0.00 0.00 -0.32 0.00 -0.05 10 6 0.01 0.00 0.00 0.02 0.01 0.01 -0.10 -0.02 -0.02 11 6 -0.01 0.05 0.00 0.03 -0.07 -0.01 0.00 -0.01 0.00 12 1 0.27 -0.02 0.04 0.29 -0.03 0.05 0.20 0.01 0.04 13 1 -0.04 0.08 0.00 -0.03 0.06 0.00 0.22 -0.35 0.00 14 1 0.27 -0.31 -0.33 0.00 0.30 0.42 0.41 0.01 0.14 15 8 0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.14 -0.48 0.25 0.18 0.47 -0.18 0.48 0.03 0.10 19 1 -0.17 -0.11 0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 37 38 39 A A A Frequencies -- 1282.1290 1304.3036 1347.7793 Red. masses -- 2.0778 1.3126 4.2156 Frc consts -- 2.0124 1.3156 4.5118 IR Inten -- 32.9992 16.4950 1.8372 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.14 0.11 -0.01 2 6 0.01 -0.06 0.00 -0.06 0.00 -0.01 0.14 0.11 0.03 3 6 0.06 0.13 0.02 -0.04 0.01 0.00 0.24 0.05 0.05 4 6 -0.05 0.16 0.01 0.04 0.01 0.01 0.21 -0.05 0.03 5 6 -0.03 -0.05 -0.01 0.03 0.01 0.00 0.10 -0.15 0.00 6 6 0.01 -0.01 0.00 0.02 -0.04 0.00 -0.16 -0.07 -0.03 7 1 -0.09 0.01 0.09 -0.18 0.00 -0.04 0.13 -0.03 0.03 8 1 -0.06 -0.10 -0.02 0.17 0.21 0.05 -0.32 -0.16 -0.07 9 1 0.60 -0.10 0.09 0.34 -0.03 0.05 -0.42 0.15 -0.05 10 6 -0.09 -0.07 -0.02 0.06 0.01 0.01 -0.17 -0.07 -0.03 11 6 0.14 -0.07 0.03 -0.11 0.02 -0.03 -0.13 0.06 -0.02 12 1 -0.65 0.02 -0.11 -0.33 0.04 -0.05 -0.45 -0.10 -0.08 13 1 0.08 -0.16 0.00 -0.09 0.18 0.00 -0.24 0.11 -0.03 14 1 -0.09 -0.04 -0.02 0.52 0.05 0.20 0.14 0.07 0.09 15 8 -0.03 0.00 -0.02 0.00 -0.03 0.00 0.00 -0.01 0.00 16 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 -0.05 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 19 1 0.01 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 40 41 42 A A A Frequencies -- 1477.8569 1535.3519 1645.0997 Red. masses -- 4.6883 4.9087 10.4029 Frc consts -- 6.0329 6.8176 16.5878 IR Inten -- 18.4967 35.5213 0.9165 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.04 0.00 0.23 0.02 -0.08 0.19 0.00 2 6 0.01 -0.18 -0.02 0.20 -0.08 0.03 0.26 -0.13 0.03 3 6 -0.24 0.11 -0.03 -0.23 -0.16 -0.05 -0.17 0.44 0.01 4 6 0.26 0.05 0.05 -0.17 0.19 -0.01 0.11 -0.32 -0.01 5 6 -0.06 -0.17 -0.03 0.20 0.04 0.04 -0.34 0.19 -0.04 6 6 -0.17 0.17 -0.01 -0.04 -0.22 -0.03 0.26 -0.40 0.01 7 1 -0.12 0.00 0.00 0.09 0.02 0.03 -0.20 0.00 -0.04 8 1 -0.22 -0.47 -0.08 -0.21 -0.14 -0.05 -0.07 0.06 -0.01 9 1 -0.05 -0.14 -0.02 -0.49 -0.01 -0.08 -0.02 -0.04 -0.01 10 6 0.08 0.00 0.01 0.07 0.05 0.02 0.00 -0.03 0.00 11 6 -0.07 0.01 -0.01 0.04 -0.05 0.00 -0.02 0.04 0.00 12 1 0.09 -0.15 0.00 -0.48 0.09 -0.07 0.18 0.07 0.03 13 1 0.17 -0.52 -0.02 -0.18 0.15 -0.02 -0.02 0.14 0.01 14 1 0.07 0.02 0.05 0.11 -0.05 -0.02 -0.12 0.04 0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 19 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 43 44 45 A A A Frequencies -- 1647.6463 2647.9559 2663.5263 Red. masses -- 10.6702 1.0840 1.0861 Frc consts -- 17.0667 4.4782 4.5397 IR Inten -- 16.7637 51.2206 102.2691 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.11 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.19 0.23 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.26 -0.36 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.15 -0.12 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 0.00 -0.05 0.00 0.00 0.00 0.04 0.62 -0.27 8 1 -0.04 -0.15 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.16 -0.09 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 10 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 0.00 -0.04 0.08 11 6 0.00 0.03 0.00 -0.02 -0.01 0.08 0.00 0.00 0.00 12 1 -0.05 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.08 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.15 0.03 -0.01 0.09 0.45 -0.33 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.10 0.01 -0.02 0.17 -0.34 -0.73 0.00 0.00 -0.01 19 1 -0.06 -0.02 0.03 0.00 0.00 0.01 -0.06 -0.16 -0.71 46 47 48 A A A Frequencies -- 2711.6200 2732.1200 2747.7592 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.5982 102.8191 26.1434 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.01 7 1 0.00 0.03 -0.02 0.03 0.64 -0.33 0.00 0.04 -0.02 8 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.38 -0.27 0.04 9 1 0.00 0.00 0.00 -0.01 -0.11 -0.01 0.02 0.35 0.04 10 6 0.00 0.00 0.00 -0.01 -0.05 -0.02 0.00 0.00 0.00 11 6 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.05 -0.01 0.00 0.01 0.00 0.05 0.61 0.07 13 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.45 -0.22 -0.09 14 1 0.15 0.62 -0.51 -0.01 -0.03 0.02 0.00 0.02 -0.02 15 8 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 19 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 49 50 51 A A A Frequencies -- 2752.4887 2757.7611 2767.2933 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.1975 206.0112 130.6096 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.01 -0.02 0.00 -0.04 0.03 0.00 2 6 0.01 0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 -0.01 -0.01 -0.02 0.00 0.00 -0.03 0.00 6 6 0.01 0.00 0.00 -0.04 -0.02 -0.01 -0.04 -0.02 -0.01 7 1 0.00 -0.04 0.02 0.00 0.05 -0.02 0.00 -0.05 0.02 8 1 -0.51 0.36 -0.05 -0.23 0.16 -0.02 0.45 -0.32 0.05 9 1 -0.03 -0.44 -0.04 0.05 0.68 0.07 -0.03 -0.44 -0.04 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.05 0.63 0.07 0.02 0.30 0.03 0.03 0.33 0.04 13 1 -0.10 -0.05 -0.02 0.53 0.25 0.11 0.54 0.26 0.11 14 1 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 19 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.877812448.996772931.68516 X 0.99998 -0.00115 0.00654 Y 0.00098 0.99966 0.02609 Z -0.00657 -0.02608 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10313 0.03537 0.02954 Rotational constants (GHZ): 2.14881 0.73693 0.61560 Zero-point vibrational energy 355783.0 (Joules/Mol) 85.03418 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.14 139.89 203.33 324.44 366.71 (Kelvin) 423.55 487.70 565.46 590.05 628.81 654.37 818.26 883.27 919.67 954.17 1074.70 1140.60 1191.43 1229.94 1256.74 1291.30 1357.99 1397.28 1416.37 1522.21 1539.84 1572.38 1603.64 1656.75 1662.35 1672.58 1732.90 1776.89 1787.96 1791.74 1835.62 1844.70 1876.60 1939.15 2126.30 2209.03 2366.93 2370.59 3809.81 3832.22 3901.41 3930.91 3953.41 3960.21 3967.80 3981.51 Zero-point correction= 0.135511 (Hartree/Particle) Thermal correction to Energy= 0.145011 Thermal correction to Enthalpy= 0.145955 Thermal correction to Gibbs Free Energy= 0.099706 Sum of electronic and zero-point Energies= 0.057502 Sum of electronic and thermal Energies= 0.067003 Sum of electronic and thermal Enthalpies= 0.067947 Sum of electronic and thermal Free Energies= 0.021698 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.996 36.592 97.339 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.179 Vibrational 89.218 30.630 25.895 Vibration 1 0.593 1.984 5.973 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.915 Vibration 5 0.665 1.755 1.697 Vibration 6 0.689 1.684 1.449 Vibration 7 0.719 1.598 1.217 Vibration 8 0.760 1.485 0.989 Vibration 9 0.774 1.448 0.926 Vibration 10 0.797 1.389 0.836 Vibration 11 0.813 1.350 0.781 Vibration 12 0.925 1.099 0.507 Vibration 13 0.973 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.137537D-45 -45.861580 -105.600190 Total V=0 0.294327D+17 16.468831 37.920884 Vib (Bot) 0.182767D-59 -59.738101 -137.552062 Vib (Bot) 1 0.742204D+01 0.870523 2.004454 Vib (Bot) 2 0.211186D+01 0.324665 0.747569 Vib (Bot) 3 0.143830D+01 0.157850 0.363462 Vib (Bot) 4 0.875144D+00 -0.057920 -0.133366 Vib (Bot) 5 0.763975D+00 -0.116921 -0.269220 Vib (Bot) 6 0.648054D+00 -0.188389 -0.433781 Vib (Bot) 7 0.548149D+00 -0.261102 -0.601209 Vib (Bot) 8 0.455817D+00 -0.341210 -0.785665 Vib (Bot) 9 0.431376D+00 -0.365144 -0.840775 Vib (Bot) 10 0.396473D+00 -0.401786 -0.925146 Vib (Bot) 11 0.375575D+00 -0.425303 -0.979297 Vib (Bot) 12 0.270957D+00 -0.567099 -1.305795 Vib (Bot) 13 0.239747D+00 -0.620248 -1.428173 Vib (V=0) 0.391119D+03 2.592309 5.969012 Vib (V=0) 1 0.793887D+01 0.899758 2.071770 Vib (V=0) 2 0.267024D+01 0.426551 0.982169 Vib (V=0) 3 0.202273D+01 0.305938 0.704448 Vib (V=0) 4 0.150791D+01 0.178375 0.410723 Vib (V=0) 5 0.141305D+01 0.150157 0.345750 Vib (V=0) 6 0.131852D+01 0.120087 0.276510 Vib (V=0) 7 0.124193D+01 0.094099 0.216670 Vib (V=0) 8 0.117659D+01 0.070624 0.162617 Vib (V=0) 9 0.116037D+01 0.064596 0.148737 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112535D+01 0.051286 0.118090 Vib (V=0) 12 0.106870D+01 0.028855 0.066441 Vib (V=0) 13 0.105451D+01 0.023050 0.053074 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879037D+06 5.944007 13.686582 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007601 -0.000008157 0.000001564 2 6 -0.000012808 -0.000002671 -0.000001547 3 6 0.000006385 0.000003569 0.000001398 4 6 0.000003628 0.000001434 -0.000000122 5 6 -0.000010239 -0.000001454 -0.000000577 6 6 0.000004868 0.000009294 -0.000000218 7 1 0.000001820 0.000002074 -0.000001577 8 1 -0.000001247 0.000001183 0.000000010 9 1 0.000001444 0.000000569 0.000000221 10 6 -0.000004910 -0.000008229 0.000003018 11 6 -0.000011194 0.000007631 -0.000006725 12 1 0.000001315 0.000000018 -0.000000196 13 1 -0.000000565 -0.000001183 -0.000000060 14 1 -0.000000473 -0.000003075 0.000001311 15 8 0.000010253 0.000001257 0.000005327 16 16 -0.000000326 -0.000001248 -0.000009951 17 8 0.000001402 0.000000451 0.000006132 18 1 0.000002300 -0.000003468 0.000001713 19 1 0.000000745 0.000002006 0.000000279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012808 RMS 0.000004681 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009222 RMS 0.000002032 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00032 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03425 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07472 0.08149 0.08910 0.09104 Eigenvalues --- 0.09384 0.10664 0.10921 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16009 Eigenvalues --- 0.16695 0.19258 0.20707 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37866 0.40883 Eigenvalues --- 0.48202 0.49705 0.52472 0.53129 0.53993 Eigenvalues --- 0.68855 Angle between quadratic step and forces= 77.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011317 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63293 -0.00001 0.00000 -0.00003 -0.00003 2.63290 R2 2.64562 0.00001 0.00000 0.00003 0.00003 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66244 0.00001 0.00000 0.00004 0.00004 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65460 0.00000 0.00000 -0.00002 -0.00002 2.65458 R7 2.81652 0.00000 0.00000 0.00000 0.00000 2.81652 R8 2.65766 0.00000 0.00000 0.00003 0.00003 2.65769 R9 2.84451 0.00000 0.00000 -0.00001 -0.00001 2.84451 R10 2.63335 -0.00001 0.00000 -0.00003 -0.00003 2.63332 R11 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 R12 2.05652 0.00000 0.00000 0.00000 0.00000 2.05652 R13 2.09410 0.00000 0.00000 0.00000 0.00000 2.09409 R14 3.44488 0.00000 0.00000 0.00002 0.00002 3.44490 R15 2.09680 0.00000 0.00000 0.00000 0.00000 2.09679 R16 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 R17 2.69686 0.00001 0.00000 0.00004 0.00004 2.69690 R18 2.10125 0.00000 0.00000 -0.00001 -0.00001 2.10124 R19 3.18846 0.00000 0.00000 0.00002 0.00002 3.18848 R20 2.76655 -0.00001 0.00000 -0.00001 -0.00001 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09566 0.00000 0.00000 0.00003 0.00003 2.09569 A3 2.09482 0.00000 0.00000 -0.00003 -0.00003 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08673 0.00000 0.00000 0.00003 0.00003 2.08676 A6 2.08777 0.00000 0.00000 -0.00003 -0.00003 2.08774 A7 2.08045 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05710 0.00000 0.00000 -0.00002 -0.00002 2.05707 A9 2.14546 0.00000 0.00000 0.00003 0.00003 2.14548 A10 2.08625 0.00000 0.00000 0.00000 0.00000 2.08626 A11 2.16006 0.00000 0.00000 0.00000 0.00000 2.16006 A12 2.03651 0.00000 0.00000 0.00000 0.00000 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08854 0.00000 0.00000 -0.00002 -0.00002 2.08852 A15 2.08581 0.00000 0.00000 0.00002 0.00002 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09644 0.00000 0.00000 -0.00003 -0.00003 2.09642 A18 2.09729 0.00000 0.00000 0.00002 0.00002 2.09731 A19 1.93645 0.00000 0.00000 0.00000 0.00000 1.93645 A20 1.98423 0.00000 0.00000 0.00002 0.00002 1.98425 A21 1.91348 0.00000 0.00000 0.00000 0.00000 1.91348 A22 1.89563 0.00000 0.00000 -0.00004 -0.00004 1.89559 A23 1.85347 0.00000 0.00000 0.00004 0.00004 1.85352 A24 1.87506 0.00000 0.00000 -0.00002 -0.00002 1.87503 A25 1.95184 0.00000 0.00000 -0.00001 -0.00001 1.95183 A26 2.00160 0.00000 0.00000 -0.00002 -0.00002 2.00157 A27 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A28 1.78358 0.00000 0.00000 -0.00002 -0.00002 1.78357 A29 1.90891 0.00000 0.00000 0.00005 0.00005 1.90897 A30 1.88236 0.00000 0.00000 -0.00003 -0.00003 1.88234 A31 2.05608 0.00000 0.00000 -0.00006 -0.00006 2.05603 A32 1.69656 0.00000 0.00000 0.00003 0.00003 1.69659 A33 1.87766 0.00000 0.00000 0.00001 0.00001 1.87767 A34 1.91641 0.00000 0.00000 -0.00002 -0.00002 1.91639 D1 -0.00024 0.00000 0.00000 0.00000 0.00000 -0.00024 D2 -3.13878 0.00000 0.00000 0.00000 0.00000 -3.13877 D3 3.13923 0.00000 0.00000 0.00001 0.00001 3.13924 D4 0.00069 0.00000 0.00000 0.00001 0.00001 0.00070 D5 0.00187 0.00000 0.00000 -0.00002 -0.00002 0.00185 D6 3.14079 0.00000 0.00000 -0.00001 -0.00001 3.14078 D7 -3.13760 0.00000 0.00000 -0.00002 -0.00002 -3.13762 D8 0.00133 0.00000 0.00000 -0.00002 -0.00002 0.00131 D9 0.00012 0.00000 0.00000 0.00002 0.00002 0.00014 D10 3.12192 0.00000 0.00000 0.00003 0.00003 3.12195 D11 3.13865 0.00000 0.00000 0.00002 0.00002 3.13867 D12 -0.02273 0.00000 0.00000 0.00003 0.00003 -0.02270 D13 -0.00161 0.00000 0.00000 -0.00003 -0.00003 -0.00164 D14 -3.11335 0.00000 0.00000 -0.00005 -0.00005 -3.11340 D15 -3.12236 0.00000 0.00000 -0.00004 -0.00004 -3.12240 D16 0.04908 0.00000 0.00000 -0.00006 -0.00006 0.04902 D17 0.61474 0.00000 0.00000 0.00023 0.00023 0.61497 D18 2.75735 0.00000 0.00000 0.00019 0.00019 2.75754 D19 -1.42697 0.00000 0.00000 0.00017 0.00017 -1.42680 D20 -2.54743 0.00000 0.00000 0.00024 0.00024 -2.54719 D21 -0.40482 0.00000 0.00000 0.00020 0.00020 -0.40462 D22 1.69404 0.00000 0.00000 0.00018 0.00018 1.69423 D23 0.00329 0.00000 0.00000 0.00001 0.00001 0.00330 D24 -3.13608 0.00000 0.00000 0.00002 0.00002 -3.13606 D25 3.11710 0.00000 0.00000 0.00003 0.00003 3.11714 D26 -0.02226 0.00000 0.00000 0.00004 0.00004 -0.02222 D27 -2.25498 0.00000 0.00000 -0.00009 -0.00009 -2.25507 D28 -0.23470 0.00000 0.00000 -0.00013 -0.00013 -0.23484 D29 1.89718 0.00000 0.00000 -0.00017 -0.00017 1.89702 D30 0.91568 0.00000 0.00000 -0.00011 -0.00011 0.91557 D31 2.93596 0.00000 0.00000 -0.00016 -0.00016 2.93580 D32 -1.21534 0.00000 0.00000 -0.00019 -0.00019 -1.21553 D33 -0.00341 0.00000 0.00000 0.00001 0.00001 -0.00340 D34 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D35 3.13596 0.00000 0.00000 0.00000 0.00000 3.13596 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79660 0.00000 0.00000 -0.00013 -0.00013 0.79646 D38 -1.18383 0.00000 0.00000 -0.00012 -0.00012 -1.18395 D39 2.96148 0.00000 0.00000 -0.00015 -0.00015 2.96132 D40 0.98105 0.00000 0.00000 -0.00014 -0.00014 0.98091 D41 -1.32381 0.00000 0.00000 -0.00013 -0.00013 -1.32395 D42 2.97895 0.00000 0.00000 -0.00012 -0.00012 2.97883 D43 0.84741 0.00000 0.00000 0.00016 0.00016 0.84757 D44 2.96275 0.00000 0.00000 0.00012 0.00012 2.96287 D45 -1.30944 0.00000 0.00000 0.00016 0.00016 -1.30928 D46 -1.06451 0.00000 0.00000 -0.00003 -0.00003 -1.06454 D47 0.88436 0.00000 0.00000 -0.00001 -0.00001 0.88435 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-1.666550D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3933 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0888 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4089 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4048 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4904 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4064 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5053 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3935 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0898 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1081 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8229 -DE/DX = 0.0 ! ! R15 R(10,19) 1.1096 -DE/DX = 0.0 ! ! R16 R(11,14) 1.1111 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4271 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6873 -DE/DX = 0.0 ! ! R20 R(16,17) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0243 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8184 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5611 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6203 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.201 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8631 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9256 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5336 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7623 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6834 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6646 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5082 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1174 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1658 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9503 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6882 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.6343 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.6115 -DE/DX = 0.0 ! ! A23 A(7,10,19) 106.1961 -DE/DX = 0.0 ! ! A24 A(16,10,19) 107.4328 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8324 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.683 -DE/DX = 0.0 ! ! A27 A(4,11,18) 110.508 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1917 -DE/DX = 0.0 ! ! A29 A(14,11,18) 109.3727 -DE/DX = 0.0 ! ! A30 A(15,11,18) 107.8514 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8049 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2059 -DE/DX = 0.0 ! ! A33 A(10,16,17) 107.5821 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.8021 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0136 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8387 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8646 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0396 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1072 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9542 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7711 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0759 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0067 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8728 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8316 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.3023 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0925 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3819 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.8982 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8123 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2221 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9847 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -81.7592 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9571 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.1945 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 97.0616 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1884 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.684 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.5969 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2755 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.201 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4474 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 108.7007 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4647 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2183 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -69.6337 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1956 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9575 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.677 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1699 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6417 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) -67.8282 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.6801 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) 56.2101 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -75.849 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 170.6811 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.5531 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.7533 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) -75.0256 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -60.9921 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) 50.6703 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-141|Freq|RPM6|ZDO|C8H8O2S1|BT1215|05-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-2.958084,-0.860453,-0.12904|C,-1.718876,-1. 443684,0.126795|C,-0.559117,-0.652359,0.244171|C,-0.662781,0.741143,0. 10017|C,-1.917989,1.319756,-0.159725|C,-3.059556,0.528515,-0.272121|H, 0.77054,-2.332978,0.049126|H,-3.84619,-1.483789,-0.219603|H,-1.645924, -2.524725,0.234457|C,0.727549,-1.342339,0.54388|C,0.512355,1.67915,0.1 70736|H,-2.000025,2.400158,-0.27696|H,-4.025601,0.987672,-0.472735|H,0 .330746,2.516539,0.87805|O,1.707711,1.098803,0.691301|S,2.201769,-0.38 5661,0.059538|O,2.225108,-0.319279,-1.402764|H,0.743551,2.090385,-0.83 6155|H,0.801046,-1.53725,1.633728||Version=EM64W-G09RevD.01|State=1-A| 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 21:43:52 2018.