Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5168. 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 07-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\ENDOPJ.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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 -2.95801 -0.86043 -0.12905 C -1.71882 -1.44366 0.12697 C -0.55908 -0.65234 0.24439 C -0.66271 0.74116 0.10028 C -1.91786 1.31976 -0.15985 C -3.05944 0.52851 -0.27232 H 0.77055 -2.33305 0.04977 H -3.84611 -1.48378 -0.21961 H -1.64591 -2.52469 0.23475 C 0.72759 -1.34226 0.54422 C 0.51239 1.67921 0.17111 H -1.99988 2.40015 -0.27723 H -4.02544 0.98769 -0.47313 H 0.33079 2.51622 0.87887 O 1.70791 1.09875 0.6912 S 2.20171 -0.3857 0.05927 H 0.74342 2.09091 -0.83562 H 0.80123 -1.53674 1.63412 O 2.22454 -0.31941 -1.40304 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) 1.1082 estimate D2E/DX2 ! ! R14 R(10,16) 1.823 estimate D2E/DX2 ! ! R15 R(10,18) 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(11,17) 1.1119 estimate D2E/DX2 ! ! R19 R(15,16) 1.6872 estimate D2E/DX2 ! ! R20 R(16,19) 1.464 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.903 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0714 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0255 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.8182 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.5604 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.6212 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2015 estimate D2E/DX2 ! ! A8 A(2,3,10) 117.8655 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.9227 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.5334 estimate D2E/DX2 ! ! A11 A(3,4,11) 123.7635 estimate D2E/DX2 ! ! A12 A(5,4,11) 116.6826 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.827 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.6657 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.5072 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7166 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.1188 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.1644 estimate D2E/DX2 ! ! A19 A(3,10,7) 110.9517 estimate D2E/DX2 ! ! A20 A(3,10,16) 113.6828 estimate D2E/DX2 ! ! A21 A(3,10,18) 109.6357 estimate D2E/DX2 ! ! A22 A(7,10,16) 108.609 estimate D2E/DX2 ! ! A23 A(7,10,18) 106.2003 estimate D2E/DX2 ! ! A24 A(16,10,18) 107.4344 estimate D2E/DX2 ! ! A25 A(4,11,14) 111.8294 estimate D2E/DX2 ! ! A26 A(4,11,15) 114.6866 estimate D2E/DX2 ! ! A27 A(4,11,17) 110.508 estimate D2E/DX2 ! ! A28 A(14,11,15) 102.1913 estimate D2E/DX2 ! ! A29 A(14,11,17) 109.3759 estimate D2E/DX2 ! ! A30 A(15,11,17) 107.848 estimate D2E/DX2 ! ! A31 A(11,15,16) 117.8085 estimate D2E/DX2 ! ! A32 A(10,16,15) 97.2017 estimate D2E/DX2 ! ! A33 A(10,16,19) 107.5835 estimate D2E/DX2 ! ! A34 A(15,16,19) 109.8058 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0118 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.8371 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.8662 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.041 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.1037 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.9515 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.7744 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.0734 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0092 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 178.8762 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.8343 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -1.2987 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0975 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -178.3928 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -178.9042 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 2.8004 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 35.2061 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 157.9623 estimate D2E/DX2 ! ! D19 D(2,3,10,18) -81.7821 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -145.9722 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -23.2159 estimate D2E/DX2 ! ! D22 D(4,3,10,18) 97.0397 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.1918 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.6803 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 178.6058 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -1.2663 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -129.1618 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -13.4084 estimate D2E/DX2 ! ! D29 D(3,4,11,17) 108.7378 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 52.4981 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 168.2515 estimate D2E/DX2 ! ! D32 D(5,4,11,17) -69.6023 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.1947 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.9576 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.6776 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.1701 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 45.6674 estimate D2E/DX2 ! ! D38 D(3,10,16,19) -67.8052 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 169.7018 estimate D2E/DX2 ! ! D40 D(7,10,16,19) 56.2292 estimate D2E/DX2 ! ! D41 D(18,10,16,15) -75.8227 estimate D2E/DX2 ! ! D42 D(18,10,16,19) 170.7047 estimate D2E/DX2 ! ! D43 D(4,11,15,16) 48.5243 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 169.7225 estimate D2E/DX2 ! ! D45 D(17,11,15,16) -75.0543 estimate D2E/DX2 ! ! D46 D(11,15,16,10) -60.9938 estimate D2E/DX2 ! ! D47 D(11,15,16,19) 50.6694 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 -2.958007 -0.860429 -0.129052 2 6 0 -1.718819 -1.443659 0.126973 3 6 0 -0.559076 -0.652344 0.244386 4 6 0 -0.662707 0.741164 0.100284 5 6 0 -1.917861 1.319761 -0.159852 6 6 0 -3.059437 0.528514 -0.272322 7 1 0 0.770550 -2.333053 0.049773 8 1 0 -3.846105 -1.483779 -0.219613 9 1 0 -1.645908 -2.524691 0.234754 10 6 0 0.727589 -1.342258 0.544220 11 6 0 0.512390 1.679206 0.171112 12 1 0 -1.999884 2.400150 -0.277229 13 1 0 -4.025436 0.987686 -0.473127 14 1 0 0.330794 2.516223 0.878868 15 8 0 1.707910 1.098754 0.691203 16 16 0 2.201706 -0.385701 0.059265 17 1 0 0.743422 2.090905 -0.835616 18 1 0 0.801231 -1.536739 1.634121 19 8 0 2.224543 -0.319406 -1.403037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393303 0.000000 3 C 2.436724 1.408889 0.000000 4 C 2.808220 2.426837 1.404767 0.000000 5 C 2.415798 2.785386 2.428766 1.406363 0.000000 6 C 1.399992 2.417883 2.813044 2.434824 1.393527 7 H 4.012822 2.644606 2.151874 3.392283 4.540324 8 H 1.088800 2.155708 3.422154 3.897015 3.403165 9 H 2.150285 1.088836 2.164943 3.413294 3.874207 10 C 3.777443 2.483805 1.490432 2.543747 3.818438 11 C 4.310858 3.838297 2.567009 1.505255 2.478882 12 H 3.401666 3.875209 3.415513 2.163976 1.089837 13 H 2.161787 3.404709 3.901304 3.420164 2.156453 14 H 4.820155 4.521828 3.351754 2.178089 2.750802 15 O 5.126597 4.304032 2.899175 2.469186 3.730865 16 S 5.184927 4.061327 2.779800 3.078371 4.464017 17 H 4.786458 4.413882 3.223092 2.162154 2.851973 18 H 4.206904 2.937824 2.136341 3.112011 4.332597 19 O 5.364193 4.376640 3.251674 3.423594 4.625137 6 7 8 9 10 6 C 0.000000 7 H 4.791775 0.000000 8 H 2.161238 4.701844 0.000000 9 H 3.402536 2.431093 2.476048 0.000000 10 C 4.302104 1.108151 4.639197 2.669720 0.000000 11 C 3.778713 4.022386 5.399409 4.725997 3.052010 12 H 2.150744 5.494128 4.300786 4.964019 4.703138 13 H 1.088263 5.856809 2.490897 4.301167 5.390258 14 H 4.095106 4.939257 5.886694 5.452802 3.893239 15 O 4.897055 3.614883 6.192426 4.958406 2.634611 16 S 5.350268 2.416708 6.153013 4.405702 1.822966 17 H 4.149711 4.511768 5.849922 5.306441 3.700109 18 H 4.775411 1.773476 5.003685 2.987100 1.109563 19 O 5.469728 2.877417 6.293570 4.746160 2.660622 11 12 13 14 15 11 C 0.000000 12 H 2.651847 0.000000 13 H 4.635203 2.477154 0.000000 14 H 1.111077 2.604245 4.810515 0.000000 15 O 1.427126 4.047126 5.851432 1.985166 0.000000 16 S 2.670232 5.052480 6.398979 3.548693 1.687242 17 H 1.111923 2.816586 4.908207 1.814005 2.060528 18 H 3.544873 5.196018 5.840371 4.149484 2.942275 19 O 3.066572 5.148710 6.452555 4.102946 2.581459 16 17 18 19 16 S 0.000000 17 H 3.010146 0.000000 18 H 2.401331 4.388934 0.000000 19 O 1.463982 2.885357 3.568199 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 2.958007 -0.860429 0.129052 2 6 0 1.718819 -1.443659 -0.126973 3 6 0 0.559076 -0.652344 -0.244386 4 6 0 0.662707 0.741164 -0.100284 5 6 0 1.917861 1.319761 0.159852 6 6 0 3.059437 0.528514 0.272322 7 1 0 -0.770550 -2.333053 -0.049773 8 1 0 3.846105 -1.483779 0.219613 9 1 0 1.645908 -2.524691 -0.234754 10 6 0 -0.727589 -1.342258 -0.544220 11 6 0 -0.512390 1.679206 -0.171112 12 1 0 1.999884 2.400150 0.277229 13 1 0 4.025436 0.987686 0.473127 14 1 0 -0.330794 2.516223 -0.878868 15 8 0 -1.707910 1.098754 -0.691203 16 16 0 -2.201706 -0.385701 -0.059265 17 1 0 -0.743422 2.090905 0.835616 18 1 0 -0.801231 -1.536739 -1.634121 19 8 0 -2.224543 -0.319406 1.403037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486339 0.7369762 0.6156475 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.589823335356 -1.625975639112 0.243872786582 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 3.248097295071 -2.728120413728 -0.239944346590 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 1.056500766893 -1.232751593702 -0.461822761031 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 1.252335198278 1.400596873736 -0.189509445829 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 3.624232605262 2.493986544629 0.302076351475 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 5.781498478794 0.998746228880 0.514613849641 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 -1.456128500639 -4.408831100470 -0.094057489131 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 7.268085234986 -2.803936565854 0.415008274902 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 3.110315300382 -4.770974822971 -0.443620918919 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 -1.374943818039 -2.536499903497 -1.028426906358 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 -0.968276161516 3.173239542514 -0.323354968369 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 3.779233784370 4.535625858514 0.523886735775 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 7.606972106754 1.866455402524 0.894080305755 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 -0.625109321037 4.754972412087 -1.660819977276 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 -3.227481640587 2.076344420123 -1.306184522548 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 -4.160621083131 -0.728868907623 -0.111994769585 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 H17 Shell 17 S 6 bf 52 - 52 -1.404863303710 3.951237938587 1.579085241938 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 H18 Shell 18 S 6 bf 53 - 53 -1.514107060970 -2.904015719788 -3.088041308316 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 O19 Shell 19 SP 6 bf 54 - 57 -4.203776748242 -0.603589509997 2.651355533986 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 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 343.1240177020 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) = -0.780082660094E-01 A.U. after 22 cycles NFock= 21 Conv=0.66D-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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48781 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 0.00550 0.01028 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02550 0.32912 -0.16876 -0.08297 0.39494 2 1PX -0.01645 -0.10606 0.03765 -0.05667 -0.02484 3 1PY 0.00578 0.07175 -0.02727 -0.10688 0.01220 4 1PZ -0.00192 -0.01121 0.00360 -0.01931 -0.00332 5 2 C 1S 0.05638 0.33987 -0.14659 0.22395 0.23061 6 1PX -0.02784 0.00077 -0.02544 -0.14494 0.14621 7 1PY 0.02136 0.12817 -0.03651 -0.00812 0.01163 8 1PZ -0.00120 0.01066 -0.00839 -0.02600 0.02455 9 3 C 1S 0.15953 0.36004 -0.04332 0.37759 -0.14117 10 1PX -0.05299 0.10717 -0.06753 -0.08010 0.09556 11 1PY 0.01737 0.05705 0.05006 -0.14387 -0.13095 12 1PZ 0.00121 0.01815 -0.01158 -0.03333 0.00317 13 4 C 1S 0.13478 0.37700 0.08379 -0.08714 -0.40040 14 1PX -0.04686 0.08872 -0.12518 -0.08308 0.03699 15 1PY -0.02769 -0.06022 0.06366 -0.18460 -0.07268 16 1PZ -0.00421 0.00774 -0.01763 -0.03351 -0.00504 17 5 C 1S 0.04279 0.35051 -0.06853 -0.31489 -0.17509 18 1PX -0.02222 -0.02266 -0.05802 -0.03070 0.18251 19 1PY -0.01753 -0.12442 0.04708 0.02035 -0.03980 20 1PZ -0.00426 -0.01580 -0.00582 -0.00341 0.02528 21 6 C 1S 0.02333 0.33000 -0.15141 -0.27938 0.21824 22 1PX -0.01520 -0.11704 0.02941 0.05482 0.04723 23 1PY -0.00478 -0.05079 0.03494 -0.03732 -0.14177 24 1PZ -0.00272 -0.02395 0.00790 0.00546 -0.00561 25 7 H 1S 0.08059 0.03205 -0.02510 0.19624 -0.03725 26 8 H 1S 0.00508 0.09403 -0.05572 -0.03069 0.16651 27 9 H 1S 0.01986 0.09966 -0.04914 0.11596 0.09269 28 10 C 1S 0.22076 0.08679 -0.01496 0.45336 -0.10461 29 1PX -0.04332 0.08732 0.00317 0.09112 -0.03333 30 1PY 0.07358 0.02219 0.02650 0.01805 -0.02466 31 1PZ 0.04489 -0.00091 -0.02278 0.00236 -0.01043 32 11 C 1S 0.15976 0.14897 0.36705 -0.17347 -0.25620 33 1PX -0.05353 0.05719 -0.13879 -0.00997 -0.20523 34 1PY -0.07905 -0.04148 -0.08327 -0.02403 -0.00148 35 1PZ -0.00712 -0.00312 -0.06315 -0.00167 -0.04558 36 12 H 1S 0.01292 0.10546 -0.00934 -0.13637 -0.09341 37 13 H 1S 0.00438 0.09409 -0.04934 -0.11146 0.08987 38 14 H 1S 0.04352 0.05951 0.13818 -0.08632 -0.11714 39 15 O 1S 0.31771 0.03110 0.63199 -0.07073 0.41982 40 1PX 0.04870 0.05272 0.17331 -0.04228 -0.06532 41 1PY -0.10247 0.02506 0.02511 -0.06979 -0.07063 42 1PZ 0.11081 -0.00212 0.09446 -0.03231 0.02648 43 16 S 1S 0.57491 -0.13889 -0.09911 0.05086 0.06386 44 1PX 0.13593 0.02079 0.06342 0.10840 -0.00651 45 1PY 0.07364 -0.00673 0.12816 -0.07531 0.11865 46 1PZ 0.20558 -0.10465 -0.20836 -0.14433 -0.06382 47 1D 0 0.05186 -0.02765 -0.05177 -0.03489 -0.00943 48 1D+1 -0.01467 0.00180 -0.00192 -0.00676 -0.00253 49 1D-1 -0.00301 0.00014 -0.01003 -0.00015 -0.01585 50 1D+2 -0.00667 0.00362 -0.00978 0.00604 -0.01817 51 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01172 52 17 H 1S 0.06367 0.05324 0.13145 -0.08102 -0.11106 53 18 H 1S 0.07418 0.03835 0.00245 0.19827 -0.03809 54 19 O 1S 0.47689 -0.21012 -0.35816 -0.24804 -0.06456 55 1PX 0.03140 0.00187 0.00820 0.01976 -0.00555 56 1PY -0.00252 0.00491 0.03215 -0.01377 0.02037 57 1PZ -0.27575 0.09666 0.13306 0.05796 0.00458 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70602 1 1 C 1S 0.15428 0.27742 0.24157 -0.07833 0.20994 2 1PX -0.10783 0.12867 0.00818 -0.17040 0.08500 3 1PY -0.17451 0.04815 -0.11572 -0.22932 -0.11947 4 1PZ -0.03357 0.02527 -0.00832 -0.04837 -0.00196 5 2 C 1S 0.35181 -0.09071 -0.01113 0.33027 -0.15379 6 1PX 0.04400 0.14604 0.23190 0.05516 0.21927 7 1PY 0.00382 -0.06534 0.01929 -0.17906 -0.00437 8 1PZ 0.00778 0.01800 0.04315 -0.00651 0.02359 9 3 C 1S 0.09520 -0.20253 -0.15173 -0.24693 -0.13560 10 1PX 0.15673 -0.17953 0.01730 0.10856 -0.12449 11 1PY -0.02410 -0.10235 0.20909 -0.26035 0.11077 12 1PZ 0.02598 -0.03988 0.03576 -0.00275 -0.04651 13 4 C 1S 0.03924 -0.16141 0.23348 -0.15106 0.17302 14 1PX -0.12423 -0.18605 -0.04466 0.16048 0.14677 15 1PY -0.01200 0.16719 0.06173 0.30384 0.07637 16 1PZ -0.02030 -0.01275 0.01567 0.05693 -0.00948 17 5 C 1S -0.30937 -0.14311 -0.11100 0.32576 0.10965 18 1PX -0.13410 0.09451 -0.22512 -0.03819 -0.24272 19 1PY 0.01748 0.04455 -0.01644 0.17714 0.00787 20 1PZ -0.01980 0.02022 -0.03310 0.01076 -0.05333 21 6 C 1S -0.30392 0.20410 -0.19994 -0.18951 -0.19940 22 1PX 0.04544 0.12795 0.01362 -0.14632 -0.07448 23 1PY -0.14226 -0.12137 -0.18580 0.18248 -0.14804 24 1PZ -0.00550 0.00978 -0.01323 -0.00669 -0.03111 25 7 H 1S -0.10368 0.16864 -0.11285 0.10004 0.15514 26 8 H 1S 0.07444 0.17055 0.15005 -0.04169 0.18229 27 9 H 1S 0.15438 -0.00737 -0.02915 0.25348 -0.07623 28 10 C 1S -0.26755 0.31445 -0.13765 0.06774 0.23355 29 1PX 0.10364 -0.08407 -0.19902 -0.10280 -0.03268 30 1PY -0.01935 -0.06454 0.11157 -0.13229 -0.14132 31 1PZ 0.02037 -0.02012 0.01186 -0.01814 -0.11097 32 11 C 1S 0.26724 0.36149 0.00293 0.05396 -0.19462 33 1PX -0.02473 0.00763 0.20676 0.02030 0.03685 34 1PY 0.02921 0.09682 -0.06644 0.12564 -0.10101 35 1PZ -0.01281 0.00901 0.09351 0.02364 -0.12218 36 12 H 1S -0.13638 -0.03096 -0.07227 0.25043 0.03926 37 13 H 1S -0.14865 0.12898 -0.12960 -0.11674 -0.17519 38 14 H 1S 0.12795 0.19474 -0.03863 0.07553 -0.08695 39 15 O 1S -0.05563 -0.26158 -0.17265 0.02040 0.22705 40 1PX 0.13418 0.17682 -0.12972 -0.05773 -0.00508 41 1PY 0.18887 0.14539 -0.27958 -0.01299 0.07403 42 1PZ 0.02177 0.01924 0.03763 0.00465 -0.16480 43 16 S 1S -0.23113 0.01713 0.36659 0.12656 -0.27005 44 1PX -0.10929 0.07922 0.05863 -0.00424 0.01584 45 1PY 0.00993 -0.18427 0.05601 -0.02315 -0.07825 46 1PZ 0.17822 -0.00192 -0.13373 -0.03990 -0.01470 47 1D 0 0.03623 -0.00857 -0.02632 -0.00559 0.00675 48 1D+1 0.01160 -0.00265 -0.00682 -0.00200 -0.00784 49 1D-1 0.01082 0.02526 -0.01418 -0.00081 -0.00017 50 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 51 1D-2 0.01016 -0.02356 0.00515 -0.00659 -0.01473 52 17 H 1S 0.11734 0.17852 0.01150 0.06195 -0.18255 53 18 H 1S -0.13191 0.16042 -0.07202 0.05884 0.19167 54 19 O 1S 0.29069 -0.06042 -0.34082 -0.09739 0.30252 55 1PX -0.02054 0.02327 0.01829 -0.00441 -0.00847 56 1PY 0.00570 -0.03954 0.01443 -0.01008 -0.03455 57 1PZ -0.00462 0.00238 -0.09483 -0.03716 0.17970 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 1 1 C 1S -0.03270 -0.00290 0.07413 0.14142 -0.09308 2 1PX -0.24327 0.02480 -0.11858 0.30354 0.07654 3 1PY 0.12537 -0.26031 -0.12055 -0.07630 0.06928 4 1PZ -0.02827 -0.02176 0.00244 0.06601 0.08573 5 2 C 1S -0.03041 0.06275 -0.06259 -0.15432 0.05218 6 1PX 0.06119 0.15250 0.19200 -0.13921 -0.11592 7 1PY 0.23946 -0.17705 0.07171 0.09943 -0.23146 8 1PZ 0.03575 0.01029 0.08644 0.03093 0.07354 9 3 C 1S -0.07660 0.01901 0.00113 0.19541 -0.12559 10 1PX 0.18170 -0.12675 -0.15695 -0.07402 0.06244 11 1PY 0.09917 0.17467 0.06623 -0.10977 -0.01092 12 1PZ 0.04992 0.00056 0.07484 0.06737 0.22016 13 4 C 1S -0.06726 0.03187 -0.10516 -0.07980 0.18457 14 1PX 0.19628 -0.14080 -0.04719 0.17824 0.01992 15 1PY -0.12923 -0.14332 -0.14390 -0.05214 0.08519 16 1PZ -0.01030 -0.09704 0.15949 0.07038 0.18034 17 5 C 1S -0.01008 0.07914 0.10543 0.12565 -0.06178 18 1PX 0.00885 0.17094 0.15412 -0.14282 -0.17815 19 1PY -0.24561 0.15306 0.00272 0.21839 -0.17686 20 1PZ -0.03410 0.01520 0.11403 0.02109 0.04535 21 6 C 1S -0.05382 -0.01541 -0.08255 -0.14400 0.08706 22 1PX -0.27352 0.04991 -0.25844 0.05997 0.13670 23 1PY -0.09289 0.24803 0.06075 -0.10845 -0.02856 24 1PZ -0.05773 0.02032 0.00890 0.01678 0.07906 25 7 H 1S 0.06517 -0.11509 0.00417 0.04910 0.30578 26 8 H 1S -0.19252 0.11049 0.01909 0.27635 -0.02807 27 9 H 1S -0.17130 0.13561 -0.09622 -0.14228 0.19541 28 10 C 1S 0.02311 -0.06460 0.06714 -0.01815 -0.00311 29 1PX -0.26119 -0.07553 0.04993 0.19588 -0.11364 30 1PY -0.07669 0.21660 0.06320 0.01897 -0.32565 31 1PZ 0.03151 0.11436 0.04901 0.26715 0.34245 32 11 C 1S 0.00084 -0.08958 -0.00275 -0.06094 -0.05587 33 1PX -0.22521 -0.08770 -0.26044 -0.14864 -0.02626 34 1PY 0.10779 -0.25418 -0.12590 0.19228 -0.25227 35 1PZ -0.15299 -0.26900 0.39517 0.01165 0.15408 36 12 H 1S -0.16353 0.14491 0.06901 0.21063 -0.16618 37 13 H 1S -0.21479 0.09396 -0.17986 -0.06679 0.13194 38 14 H 1S 0.08582 -0.06795 -0.26528 0.05085 -0.23572 39 15 O 1S -0.01349 -0.06314 -0.13109 0.05622 0.05272 40 1PX 0.19499 0.38358 0.07874 -0.09911 0.06326 41 1PY 0.28476 0.10574 -0.01609 0.24668 0.06101 42 1PZ -0.03844 -0.08494 0.38584 0.03488 0.09943 43 16 S 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03921 52 17 H 1S 0.00000 0.85291 53 18 H 1S 0.00000 0.00000 0.80516 54 19 O 1S 0.00000 0.00000 0.00000 1.88525 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77380 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70565 57 1PZ 0.00000 1.32688 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02898 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 1.07824 10 1PX 0.91971 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 1.04547 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80713 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11264 30 1PY 1.16923 31 1PZ 1.19143 32 11 C 1S 1.09746 33 1PX 0.82933 34 1PY 0.99118 35 1PZ 1.10144 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 O 1S 1.86809 40 1PX 1.47858 41 1PY 1.52044 42 1PZ 1.70517 43 16 S 1S 1.83090 44 1PX 1.04369 45 1PY 0.76782 46 1PZ 0.78723 47 1D 0 0.08239 48 1D+1 0.10892 49 1D-1 0.10138 50 1D+2 0.02251 51 1D-2 0.03921 52 17 H 1S 0.85291 53 18 H 1S 0.80516 54 19 O 1S 1.88525 55 1PX 1.77380 56 1PY 1.70565 57 1PZ 1.32688 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 4.201226 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158015 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 H 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 O 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 0.807128 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 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019408 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 H 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 O 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844782 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572274 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784056 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805157 19 O 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 H 0.000000 18 H 0.000000 19 O 6.691576 Mulliken charges: 1 1 C -0.119036 2 C -0.201226 3 C 0.103066 4 C -0.092858 5 C -0.142146 6 C -0.158015 7 H 0.192872 8 H 0.145599 9 H 0.152072 10 C -0.606986 11 C -0.019408 12 H 0.147639 13 H 0.149181 14 H 0.155218 15 O -0.572274 16 S 1.215944 17 H 0.147089 18 H 0.194843 19 O -0.691576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049154 3 C 0.103066 4 C -0.092858 5 C 0.005493 6 C -0.008833 10 C -0.219270 11 C 0.282899 15 O -0.572274 16 S 1.215944 19 O -0.691576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4413 Y= -0.9221 Z= -2.6679 Tot= 3.1695 N-N= 3.431240177020D+02 E-N=-6.145786144000D+02 KE=-3.440790956446D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164597 -0.938732 2 O -1.103575 -1.088988 3 O -1.065843 -0.917337 4 O -1.003181 -0.996255 5 O -0.980803 -0.942778 6 O -0.920411 -0.884441 7 O -0.861084 -0.837752 8 O -0.810166 -0.726945 9 O -0.785177 -0.775394 10 O -0.706020 -0.673627 11 O -0.649441 -0.581833 12 O -0.616404 -0.549629 13 O -0.590191 -0.545576 14 O -0.587723 -0.554512 15 O -0.572377 -0.572028 16 O -0.545482 -0.494912 17 O -0.535332 -0.463286 18 O -0.526533 -0.505375 19 O -0.515143 -0.451786 20 O -0.487805 -0.437001 21 O -0.474608 -0.430509 22 O -0.468030 -0.415013 23 O -0.450890 -0.407741 24 O -0.445692 -0.378215 25 O -0.409661 -0.292062 26 O -0.396682 -0.290071 27 O -0.359019 -0.392918 28 O -0.348016 -0.387010 29 O -0.328879 -0.272228 30 V 0.004050 -0.286030 31 V 0.005496 -0.279940 32 V 0.010275 -0.112244 33 V 0.026765 -0.144409 34 V 0.049466 -0.127064 35 V 0.090080 -0.244028 36 V 0.111620 -0.130426 37 V 0.123299 -0.211538 38 V 0.137217 -0.203375 39 V 0.161658 -0.226174 40 V 0.170553 -0.208478 41 V 0.174436 -0.172420 42 V 0.178263 -0.223029 43 V 0.180090 -0.226333 44 V 0.185544 -0.201750 45 V 0.192959 -0.249431 46 V 0.200422 -0.249352 47 V 0.202217 -0.237200 48 V 0.206774 -0.196566 49 V 0.209263 -0.238069 50 V 0.210879 -0.180426 51 V 0.216963 -0.144504 52 V 0.220323 -0.229988 53 V 0.222542 -0.228571 54 V 0.226303 -0.190820 55 V 0.228769 -0.122964 56 V 0.234007 -0.106272 57 V 0.266782 -0.032233 Total kinetic energy from orbitals=-3.440790956446D+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 0.000014169 -0.000011678 0.000002281 2 6 -0.000023454 -0.000001152 -0.000004444 3 6 0.000007656 0.000012006 0.000001939 4 6 0.000004720 -0.000002685 0.000005023 5 6 -0.000019227 -0.000005571 -0.000002715 6 6 0.000012098 0.000013983 0.000001612 7 1 -0.000000928 0.000001571 0.000004201 8 1 -0.000000996 0.000002907 -0.000000775 9 1 0.000002080 0.000000934 0.000000017 10 6 0.000000086 -0.000007862 -0.000009269 11 6 -0.000010528 0.000000244 -0.000005930 12 1 0.000002118 -0.000000854 0.000000683 13 1 -0.000000521 -0.000003076 0.000000216 14 1 0.000000358 -0.000000241 0.000000066 15 8 0.000006999 0.000007372 0.000005743 16 16 -0.000000187 -0.000006320 -0.000000915 17 1 0.000002392 0.000000294 -0.000000832 18 1 0.000001931 -0.000000755 0.000003207 19 8 0.000001235 0.000000884 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023454 RMS 0.000006587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014105 RMS 0.000002920 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 0.04226 0.05518 0.06548 0.07136 Eigenvalues --- 0.07737 0.10136 0.10925 0.12029 0.12287 Eigenvalues --- 0.14884 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19887 0.21463 0.22000 0.22659 0.23914 Eigenvalues --- 0.24352 0.24706 0.31211 0.32397 0.32486 Eigenvalues --- 0.32617 0.32646 0.32797 0.34831 0.34948 Eigenvalues --- 0.34952 0.35014 0.35859 0.39862 0.40820 Eigenvalues --- 0.41177 0.44249 0.45122 0.45825 0.46524 Eigenvalues --- 0.89958 RFO step: Lambda= 0.00000000D+00 EMin= 7.54738535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004271 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 2.63296 -0.00001 0.00000 -0.00003 -0.00003 2.63293 R2 2.64560 0.00000 0.00000 0.00001 0.00001 2.64561 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66241 0.00001 0.00000 0.00002 0.00002 2.66244 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65462 0.00000 0.00000 -0.00001 -0.00001 2.65462 R7 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R8 2.65764 0.00001 0.00000 0.00001 0.00001 2.65765 R9 2.84452 0.00000 0.00000 0.00000 0.00000 2.84452 R10 2.63338 -0.00001 0.00000 -0.00003 -0.00003 2.63335 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 -0.00001 -0.00001 2.09409 R14 3.44491 0.00000 0.00000 0.00001 0.00001 3.44491 R15 2.09677 0.00000 0.00000 0.00001 0.00001 2.09678 R16 2.09963 0.00000 0.00000 0.00000 0.00000 2.09963 R17 2.69688 0.00001 0.00000 0.00002 0.00002 2.69689 R18 2.10123 0.00000 0.00000 0.00000 0.00000 2.10123 R19 3.18843 0.00001 0.00000 0.00002 0.00002 3.18845 R20 2.76653 0.00000 0.00000 0.00000 0.00000 2.76653 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09564 0.00000 0.00000 0.00002 0.00002 2.09566 A3 2.09484 0.00000 0.00000 -0.00002 -0.00002 2.09482 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10867 A5 2.08672 0.00000 0.00000 0.00001 0.00001 2.08674 A6 2.08778 0.00000 0.00000 -0.00001 -0.00001 2.08777 A7 2.08046 0.00000 0.00000 0.00000 0.00000 2.08045 A8 2.05714 0.00000 0.00000 -0.00001 -0.00001 2.05713 A9 2.14541 0.00000 0.00000 0.00001 0.00001 2.14542 A10 2.08625 0.00000 0.00000 0.00000 0.00000 2.08625 A11 2.16008 0.00000 0.00000 0.00000 0.00000 2.16008 A12 2.03650 0.00000 0.00000 0.00000 0.00000 2.03649 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08856 0.00000 0.00000 -0.00001 -0.00001 2.08855 A15 2.08579 0.00000 0.00000 0.00001 0.00001 2.08581 A16 2.08945 0.00000 0.00000 0.00001 0.00001 2.08945 A17 2.09647 0.00000 0.00000 -0.00002 -0.00002 2.09645 A18 2.09726 0.00000 0.00000 0.00002 0.00002 2.09728 A19 1.93647 0.00000 0.00000 0.00001 0.00001 1.93649 A20 1.98414 0.00000 0.00000 0.00000 0.00000 1.98414 A21 1.91350 0.00000 0.00000 0.00000 0.00000 1.91350 A22 1.89559 0.00000 0.00000 0.00003 0.00003 1.89561 A23 1.85355 0.00000 0.00000 -0.00002 -0.00002 1.85353 A24 1.87508 0.00000 0.00000 -0.00003 -0.00003 1.87506 A25 1.95179 0.00000 0.00000 0.00000 0.00000 1.95179 A26 2.00166 0.00000 0.00000 0.00000 0.00000 2.00166 A27 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A28 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88230 0.00000 0.00000 -0.00001 -0.00001 1.88229 A31 2.05615 0.00000 0.00000 -0.00001 -0.00001 2.05614 A32 1.69649 0.00000 0.00000 0.00003 0.00003 1.69652 A33 1.87769 0.00000 0.00000 0.00001 0.00001 1.87770 A34 1.91647 0.00000 0.00000 0.00000 0.00000 1.91647 D1 -0.00021 0.00000 0.00000 -0.00001 -0.00001 -0.00022 D2 -3.13875 0.00000 0.00000 0.00000 0.00000 -3.13875 D3 3.13926 0.00000 0.00000 -0.00001 -0.00001 3.13925 D4 0.00072 0.00000 0.00000 0.00000 0.00000 0.00072 D5 0.00181 0.00000 0.00000 0.00003 0.00003 0.00184 D6 3.14075 0.00000 0.00000 0.00001 0.00001 3.14075 D7 -3.13765 0.00000 0.00000 0.00003 0.00003 -3.13763 D8 0.00128 0.00000 0.00000 0.00000 0.00000 0.00128 D9 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D10 3.12198 0.00000 0.00000 0.00001 0.00001 3.12199 D11 3.13870 0.00000 0.00000 -0.00003 -0.00003 3.13867 D12 -0.02267 0.00000 0.00000 0.00001 0.00001 -0.02266 D13 -0.00170 0.00000 0.00000 0.00003 0.00003 -0.00167 D14 -3.11354 0.00000 0.00000 0.00009 0.00009 -3.11345 D15 -3.12247 0.00000 0.00000 0.00000 0.00000 -3.12247 D16 0.04888 0.00000 0.00000 0.00005 0.00005 0.04893 D17 0.61446 0.00000 0.00000 -0.00005 -0.00005 0.61441 D18 2.75696 0.00000 0.00000 0.00000 0.00000 2.75696 D19 -1.42737 0.00000 0.00000 -0.00004 -0.00004 -1.42740 D20 -2.54769 0.00000 0.00000 -0.00002 -0.00002 -2.54771 D21 -0.40519 0.00000 0.00000 0.00003 0.00003 -0.40516 D22 1.69366 0.00000 0.00000 0.00000 0.00000 1.69366 D23 0.00335 0.00000 0.00000 -0.00001 -0.00001 0.00333 D24 -3.13601 0.00000 0.00000 0.00000 0.00000 -3.13602 D25 3.11726 0.00000 0.00000 -0.00007 -0.00007 3.11719 D26 -0.02210 0.00000 0.00000 -0.00006 -0.00006 -0.02216 D27 -2.25430 0.00000 0.00000 -0.00008 -0.00008 -2.25438 D28 -0.23402 0.00000 0.00000 -0.00009 -0.00009 -0.23411 D29 1.89783 0.00000 0.00000 -0.00009 -0.00009 1.89774 D30 0.91627 0.00000 0.00000 -0.00002 -0.00002 0.91624 D31 2.93654 0.00000 0.00000 -0.00003 -0.00003 2.93651 D32 -1.21479 0.00000 0.00000 -0.00004 -0.00004 -1.21482 D33 -0.00340 0.00000 0.00000 -0.00002 -0.00002 -0.00342 D34 3.14085 0.00000 0.00000 0.00001 0.00001 3.14086 D35 3.13597 0.00000 0.00000 -0.00003 -0.00003 3.13594 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79705 0.00000 0.00000 -0.00007 -0.00007 0.79698 D38 -1.18342 0.00000 0.00000 -0.00008 -0.00008 -1.18350 D39 2.96185 0.00000 0.00000 -0.00002 -0.00002 2.96183 D40 0.98138 0.00000 0.00000 -0.00003 -0.00003 0.98135 D41 -1.32336 0.00000 0.00000 -0.00004 -0.00004 -1.32340 D42 2.97936 0.00000 0.00000 -0.00005 -0.00005 2.97930 D43 0.84691 0.00000 0.00000 0.00003 0.00003 0.84694 D44 2.96222 0.00000 0.00000 0.00002 0.00002 2.96224 D45 -1.30994 0.00000 0.00000 0.00001 0.00001 -1.30993 D46 -1.06454 0.00000 0.00000 0.00004 0.00004 -1.06450 D47 0.88435 0.00000 0.00000 0.00007 0.00007 0.88441 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.825767D-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) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 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(11,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6872 -DE/DX = 0.0 ! ! R20 R(16,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0714 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6212 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2015 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8655 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9227 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5334 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7635 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6826 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6657 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5072 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1188 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1644 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9517 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6828 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6357 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.609 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.2003 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.4344 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8294 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6866 -DE/DX = 0.0 ! ! A27 A(4,11,17) 110.508 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1913 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.3759 -DE/DX = 0.0 ! ! A30 A(15,11,17) 107.848 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8085 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2017 -DE/DX = 0.0 ! ! A33 A(10,16,19) 107.5835 -DE/DX = 0.0 ! ! A34 A(15,16,19) 109.8058 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0118 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8371 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.041 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1037 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9515 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7744 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0734 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0092 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8762 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8343 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0975 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3928 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9042 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8004 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2061 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9623 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7821 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9722 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.2159 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0397 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1918 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6803 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6058 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2663 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.1618 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4084 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 108.7378 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4981 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2515 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -69.6023 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1947 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9576 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6776 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1701 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6674 -DE/DX = 0.0 ! ! D38 D(3,10,16,19) -67.8052 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.7018 -DE/DX = 0.0 ! ! D40 D(7,10,16,19) 56.2292 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -75.8227 -DE/DX = 0.0 ! ! D42 D(18,10,16,19) 170.7047 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.5243 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.7225 -DE/DX = 0.0 ! ! D45 D(17,11,15,16) -75.0543 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -60.9938 -DE/DX = 0.0 ! ! D47 D(11,15,16,19) 50.6694 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958007 -0.860429 -0.129052 2 6 0 -1.718819 -1.443659 0.126973 3 6 0 -0.559076 -0.652344 0.244386 4 6 0 -0.662707 0.741164 0.100284 5 6 0 -1.917861 1.319761 -0.159852 6 6 0 -3.059437 0.528514 -0.272322 7 1 0 0.770550 -2.333053 0.049773 8 1 0 -3.846105 -1.483779 -0.219613 9 1 0 -1.645908 -2.524691 0.234754 10 6 0 0.727589 -1.342258 0.544220 11 6 0 0.512390 1.679206 0.171112 12 1 0 -1.999884 2.400150 -0.277229 13 1 0 -4.025436 0.987686 -0.473127 14 1 0 0.330794 2.516223 0.878868 15 8 0 1.707910 1.098754 0.691203 16 16 0 2.201706 -0.385701 0.059265 17 1 0 0.743422 2.090905 -0.835616 18 1 0 0.801231 -1.536739 1.634121 19 8 0 2.224543 -0.319406 -1.403037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393303 0.000000 3 C 2.436724 1.408889 0.000000 4 C 2.808220 2.426837 1.404767 0.000000 5 C 2.415798 2.785386 2.428766 1.406363 0.000000 6 C 1.399992 2.417883 2.813044 2.434824 1.393527 7 H 4.012822 2.644606 2.151874 3.392283 4.540324 8 H 1.088800 2.155708 3.422154 3.897015 3.403165 9 H 2.150285 1.088836 2.164943 3.413294 3.874207 10 C 3.777443 2.483805 1.490432 2.543747 3.818438 11 C 4.310858 3.838297 2.567009 1.505255 2.478882 12 H 3.401666 3.875209 3.415513 2.163976 1.089837 13 H 2.161787 3.404709 3.901304 3.420164 2.156453 14 H 4.820155 4.521828 3.351754 2.178089 2.750802 15 O 5.126597 4.304032 2.899175 2.469186 3.730865 16 S 5.184927 4.061327 2.779800 3.078371 4.464017 17 H 4.786458 4.413882 3.223092 2.162154 2.851973 18 H 4.206904 2.937824 2.136341 3.112011 4.332597 19 O 5.364193 4.376640 3.251674 3.423594 4.625137 6 7 8 9 10 6 C 0.000000 7 H 4.791775 0.000000 8 H 2.161238 4.701844 0.000000 9 H 3.402536 2.431093 2.476048 0.000000 10 C 4.302104 1.108151 4.639197 2.669720 0.000000 11 C 3.778713 4.022386 5.399409 4.725997 3.052010 12 H 2.150744 5.494128 4.300786 4.964019 4.703138 13 H 1.088263 5.856809 2.490897 4.301167 5.390258 14 H 4.095106 4.939257 5.886694 5.452802 3.893239 15 O 4.897055 3.614883 6.192426 4.958406 2.634611 16 S 5.350268 2.416708 6.153013 4.405702 1.822966 17 H 4.149711 4.511768 5.849922 5.306441 3.700109 18 H 4.775411 1.773476 5.003685 2.987100 1.109563 19 O 5.469728 2.877417 6.293570 4.746160 2.660622 11 12 13 14 15 11 C 0.000000 12 H 2.651847 0.000000 13 H 4.635203 2.477154 0.000000 14 H 1.111077 2.604245 4.810515 0.000000 15 O 1.427126 4.047126 5.851432 1.985166 0.000000 16 S 2.670232 5.052480 6.398979 3.548693 1.687242 17 H 1.111923 2.816586 4.908207 1.814005 2.060528 18 H 3.544873 5.196018 5.840371 4.149484 2.942275 19 O 3.066572 5.148710 6.452555 4.102946 2.581459 16 17 18 19 16 S 0.000000 17 H 3.010146 0.000000 18 H 2.401331 4.388934 0.000000 19 O 1.463982 2.885357 3.568199 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 2.958007 -0.860429 0.129052 2 6 0 1.718819 -1.443659 -0.126973 3 6 0 0.559076 -0.652344 -0.244386 4 6 0 0.662707 0.741164 -0.100284 5 6 0 1.917861 1.319761 0.159852 6 6 0 3.059437 0.528514 0.272322 7 1 0 -0.770550 -2.333053 -0.049773 8 1 0 3.846105 -1.483779 0.219613 9 1 0 1.645908 -2.524691 -0.234754 10 6 0 -0.727589 -1.342258 -0.544220 11 6 0 -0.512390 1.679206 -0.171112 12 1 0 1.999884 2.400150 0.277229 13 1 0 4.025436 0.987686 0.473127 14 1 0 -0.330794 2.516223 -0.878868 15 8 0 -1.707910 1.098754 -0.691203 16 16 0 -2.201706 -0.385701 -0.059265 17 1 0 -0.743422 2.090905 0.835616 18 1 0 -0.801231 -1.536739 -1.634121 19 8 0 -2.224543 -0.319406 1.403037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486339 0.7369762 0.6156475 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|JDN15|07-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.958007,-0.860429,-0.129052|C,- 1.718819,-1.443659,0.126973|C,-0.559076,-0.652344,0.244386|C,-0.662707 ,0.741164,0.100284|C,-1.917861,1.319761,-0.159852|C,-3.059437,0.528514 ,-0.272322|H,0.77055,-2.333053,0.049773|H,-3.846105,-1.483779,-0.21961 3|H,-1.645908,-2.524691,0.234754|C,0.727589,-1.342258,0.54422|C,0.5123 9,1.679206,0.171112|H,-1.999884,2.40015,-0.277229|H,-4.025436,0.987686 ,-0.473127|H,0.330794,2.516223,0.878868|O,1.70791,1.098754,0.691203|S, 2.201706,-0.385701,0.059265|H,0.743422,2.090905,-0.835616|H,0.801231,- 1.536739,1.634121|O,2.224543,-0.319406,-1.403037||Version=EM64W-G09Rev D.01|State=1-A|HF=-0.0780083|RMSD=6.551e-009|RMSF=6.587e-006|Dipole=-0 .5670704,-0.3627988,1.049646|PG=C01 [X(C8H8O2S1)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:08:22 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\jdn15\Desktop\Gauss\EX3\ENDOPJ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.958007,-0.860429,-0.129052 C,0,-1.718819,-1.443659,0.126973 C,0,-0.559076,-0.652344,0.244386 C,0,-0.662707,0.741164,0.100284 C,0,-1.917861,1.319761,-0.159852 C,0,-3.059437,0.528514,-0.272322 H,0,0.77055,-2.333053,0.049773 H,0,-3.846105,-1.483779,-0.219613 H,0,-1.645908,-2.524691,0.234754 C,0,0.727589,-1.342258,0.54422 C,0,0.51239,1.679206,0.171112 H,0,-1.999884,2.40015,-0.277229 H,0,-4.025436,0.987686,-0.473127 H,0,0.330794,2.516223,0.878868 O,0,1.70791,1.098754,0.691203 S,0,2.201706,-0.385701,0.059265 H,0,0.743422,2.090905,-0.835616 H,0,0.801231,-1.536739,1.634121 O,0,2.224543,-0.319406,-1.403037 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) 1.1082 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.823 calculate D2E/DX2 analytically ! ! R15 R(10,18) 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(11,17) 1.1119 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6872 calculate D2E/DX2 analytically ! ! R20 R(16,19) 1.464 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.903 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.0714 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.0255 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.8182 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.5604 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.6212 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.2015 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 117.8655 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.9227 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5334 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 123.7635 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 116.6826 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.827 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.6657 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.5072 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.7166 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.1188 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.1644 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 110.9517 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.6828 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 109.6357 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 108.609 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 106.2003 calculate D2E/DX2 analytically ! ! A24 A(16,10,18) 107.4344 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 111.8294 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 114.6866 calculate D2E/DX2 analytically ! ! A27 A(4,11,17) 110.508 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 102.1913 calculate D2E/DX2 analytically ! ! A29 A(14,11,17) 109.3759 calculate D2E/DX2 analytically ! ! A30 A(15,11,17) 107.848 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 117.8085 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 97.2017 calculate D2E/DX2 analytically ! ! A33 A(10,16,19) 107.5835 calculate D2E/DX2 analytically ! ! A34 A(15,16,19) 109.8058 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0118 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.8371 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.8662 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.041 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1037 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.9515 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7744 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.0734 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0092 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 178.8762 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.8343 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -1.2987 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0975 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -178.3928 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -178.9042 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 2.8004 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 35.2061 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 157.9623 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -81.7821 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -145.9722 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -23.2159 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 97.0397 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.1918 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.6803 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 178.6058 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -1.2663 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -129.1618 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -13.4084 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,17) 108.7378 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 52.4981 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 168.2515 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,17) -69.6023 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.1947 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.9576 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.6776 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.1701 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 45.6674 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,19) -67.8052 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 169.7018 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,19) 56.2292 calculate D2E/DX2 analytically ! ! D41 D(18,10,16,15) -75.8227 calculate D2E/DX2 analytically ! ! D42 D(18,10,16,19) 170.7047 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) 48.5243 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 169.7225 calculate D2E/DX2 analytically ! ! D45 D(17,11,15,16) -75.0543 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) -60.9938 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,19) 50.6694 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 -2.958007 -0.860429 -0.129052 2 6 0 -1.718819 -1.443659 0.126973 3 6 0 -0.559076 -0.652344 0.244386 4 6 0 -0.662707 0.741164 0.100284 5 6 0 -1.917861 1.319761 -0.159852 6 6 0 -3.059437 0.528514 -0.272322 7 1 0 0.770550 -2.333053 0.049773 8 1 0 -3.846105 -1.483779 -0.219613 9 1 0 -1.645908 -2.524691 0.234754 10 6 0 0.727589 -1.342258 0.544220 11 6 0 0.512390 1.679206 0.171112 12 1 0 -1.999884 2.400150 -0.277229 13 1 0 -4.025436 0.987686 -0.473127 14 1 0 0.330794 2.516223 0.878868 15 8 0 1.707910 1.098754 0.691203 16 16 0 2.201706 -0.385701 0.059265 17 1 0 0.743422 2.090905 -0.835616 18 1 0 0.801231 -1.536739 1.634121 19 8 0 2.224543 -0.319406 -1.403037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393303 0.000000 3 C 2.436724 1.408889 0.000000 4 C 2.808220 2.426837 1.404767 0.000000 5 C 2.415798 2.785386 2.428766 1.406363 0.000000 6 C 1.399992 2.417883 2.813044 2.434824 1.393527 7 H 4.012822 2.644606 2.151874 3.392283 4.540324 8 H 1.088800 2.155708 3.422154 3.897015 3.403165 9 H 2.150285 1.088836 2.164943 3.413294 3.874207 10 C 3.777443 2.483805 1.490432 2.543747 3.818438 11 C 4.310858 3.838297 2.567009 1.505255 2.478882 12 H 3.401666 3.875209 3.415513 2.163976 1.089837 13 H 2.161787 3.404709 3.901304 3.420164 2.156453 14 H 4.820155 4.521828 3.351754 2.178089 2.750802 15 O 5.126597 4.304032 2.899175 2.469186 3.730865 16 S 5.184927 4.061327 2.779800 3.078371 4.464017 17 H 4.786458 4.413882 3.223092 2.162154 2.851973 18 H 4.206904 2.937824 2.136341 3.112011 4.332597 19 O 5.364193 4.376640 3.251674 3.423594 4.625137 6 7 8 9 10 6 C 0.000000 7 H 4.791775 0.000000 8 H 2.161238 4.701844 0.000000 9 H 3.402536 2.431093 2.476048 0.000000 10 C 4.302104 1.108151 4.639197 2.669720 0.000000 11 C 3.778713 4.022386 5.399409 4.725997 3.052010 12 H 2.150744 5.494128 4.300786 4.964019 4.703138 13 H 1.088263 5.856809 2.490897 4.301167 5.390258 14 H 4.095106 4.939257 5.886694 5.452802 3.893239 15 O 4.897055 3.614883 6.192426 4.958406 2.634611 16 S 5.350268 2.416708 6.153013 4.405702 1.822966 17 H 4.149711 4.511768 5.849922 5.306441 3.700109 18 H 4.775411 1.773476 5.003685 2.987100 1.109563 19 O 5.469728 2.877417 6.293570 4.746160 2.660622 11 12 13 14 15 11 C 0.000000 12 H 2.651847 0.000000 13 H 4.635203 2.477154 0.000000 14 H 1.111077 2.604245 4.810515 0.000000 15 O 1.427126 4.047126 5.851432 1.985166 0.000000 16 S 2.670232 5.052480 6.398979 3.548693 1.687242 17 H 1.111923 2.816586 4.908207 1.814005 2.060528 18 H 3.544873 5.196018 5.840371 4.149484 2.942275 19 O 3.066572 5.148710 6.452555 4.102946 2.581459 16 17 18 19 16 S 0.000000 17 H 3.010146 0.000000 18 H 2.401331 4.388934 0.000000 19 O 1.463982 2.885357 3.568199 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 2.958007 -0.860429 0.129052 2 6 0 1.718819 -1.443659 -0.126973 3 6 0 0.559076 -0.652344 -0.244386 4 6 0 0.662707 0.741164 -0.100284 5 6 0 1.917861 1.319761 0.159852 6 6 0 3.059437 0.528514 0.272322 7 1 0 -0.770550 -2.333053 -0.049773 8 1 0 3.846105 -1.483779 0.219613 9 1 0 1.645908 -2.524691 -0.234754 10 6 0 -0.727589 -1.342258 -0.544220 11 6 0 -0.512390 1.679206 -0.171112 12 1 0 1.999884 2.400150 0.277229 13 1 0 4.025436 0.987686 0.473127 14 1 0 -0.330794 2.516223 -0.878868 15 8 0 -1.707910 1.098754 -0.691203 16 16 0 -2.201706 -0.385701 -0.059265 17 1 0 -0.743422 2.090905 0.835616 18 1 0 -0.801231 -1.536739 -1.634121 19 8 0 -2.224543 -0.319406 1.403037 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1486339 0.7369762 0.6156475 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.589823335356 -1.625975639112 0.243872786582 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 3.248097295071 -2.728120413728 -0.239944346590 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 1.056500766893 -1.232751593702 -0.461822761031 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 1.252335198278 1.400596873736 -0.189509445829 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 3.624232605262 2.493986544629 0.302076351475 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 5.781498478794 0.998746228880 0.514613849641 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 -1.456128500639 -4.408831100470 -0.094057489131 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 7.268085234986 -2.803936565854 0.415008274902 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 3.110315300382 -4.770974822971 -0.443620918919 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 -1.374943818039 -2.536499903497 -1.028426906358 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 -0.968276161516 3.173239542514 -0.323354968369 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 3.779233784370 4.535625858514 0.523886735775 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 7.606972106754 1.866455402524 0.894080305755 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 -0.625109321037 4.754972412087 -1.660819977276 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 -3.227481640587 2.076344420123 -1.306184522548 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 -4.160621083131 -0.728868907623 -0.111994769585 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 H17 Shell 17 S 6 bf 52 - 52 -1.404863303710 3.951237938587 1.579085241938 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 H18 Shell 18 S 6 bf 53 - 53 -1.514107060970 -2.904015719788 -3.088041308316 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 O19 Shell 19 SP 6 bf 54 - 57 -4.203776748242 -0.603589509997 2.651355533986 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 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 343.1240177020 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\jdn15\Desktop\Gauss\EX3\ENDOPJ.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) = -0.780082660114E-01 A.U. after 2 cycles NFock= 1 Conv=0.62D-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=3.79D-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=2.39D-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 -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 Alpha occ. eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70602 Alpha occ. eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 Alpha occ. eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48781 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 0.00550 0.01028 0.02677 0.04947 Alpha virt. eigenvalues -- 0.09008 0.11162 0.12330 0.13722 0.16166 Alpha virt. eigenvalues -- 0.17055 0.17444 0.17826 0.18009 0.18554 Alpha virt. eigenvalues -- 0.19296 0.20042 0.20222 0.20677 0.20926 Alpha virt. eigenvalues -- 0.21088 0.21696 0.22032 0.22254 0.22630 Alpha virt. eigenvalues -- 0.22877 0.23401 0.26678 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16460 -1.10358 -1.06584 -1.00318 -0.98080 1 1 C 1S 0.02550 0.32912 -0.16876 -0.08297 0.39494 2 1PX -0.01645 -0.10606 0.03765 -0.05667 -0.02484 3 1PY 0.00578 0.07175 -0.02727 -0.10688 0.01220 4 1PZ -0.00192 -0.01121 0.00360 -0.01931 -0.00332 5 2 C 1S 0.05638 0.33987 -0.14659 0.22395 0.23061 6 1PX -0.02784 0.00077 -0.02544 -0.14494 0.14621 7 1PY 0.02136 0.12817 -0.03651 -0.00812 0.01163 8 1PZ -0.00120 0.01066 -0.00839 -0.02600 0.02455 9 3 C 1S 0.15953 0.36004 -0.04332 0.37759 -0.14117 10 1PX -0.05299 0.10717 -0.06753 -0.08010 0.09556 11 1PY 0.01737 0.05705 0.05006 -0.14387 -0.13095 12 1PZ 0.00121 0.01815 -0.01158 -0.03333 0.00317 13 4 C 1S 0.13478 0.37700 0.08379 -0.08714 -0.40040 14 1PX -0.04686 0.08872 -0.12518 -0.08308 0.03699 15 1PY -0.02769 -0.06022 0.06366 -0.18460 -0.07268 16 1PZ -0.00421 0.00774 -0.01763 -0.03351 -0.00504 17 5 C 1S 0.04279 0.35051 -0.06853 -0.31489 -0.17509 18 1PX -0.02222 -0.02266 -0.05802 -0.03070 0.18251 19 1PY -0.01753 -0.12442 0.04708 0.02035 -0.03980 20 1PZ -0.00426 -0.01580 -0.00582 -0.00341 0.02528 21 6 C 1S 0.02333 0.33000 -0.15141 -0.27938 0.21824 22 1PX -0.01520 -0.11704 0.02941 0.05482 0.04723 23 1PY -0.00478 -0.05079 0.03494 -0.03732 -0.14177 24 1PZ -0.00272 -0.02395 0.00790 0.00546 -0.00561 25 7 H 1S 0.08059 0.03205 -0.02510 0.19624 -0.03725 26 8 H 1S 0.00508 0.09403 -0.05572 -0.03069 0.16651 27 9 H 1S 0.01986 0.09966 -0.04914 0.11596 0.09269 28 10 C 1S 0.22076 0.08679 -0.01496 0.45336 -0.10461 29 1PX -0.04332 0.08732 0.00317 0.09112 -0.03333 30 1PY 0.07358 0.02219 0.02650 0.01805 -0.02466 31 1PZ 0.04489 -0.00091 -0.02278 0.00236 -0.01043 32 11 C 1S 0.15976 0.14897 0.36705 -0.17347 -0.25620 33 1PX -0.05353 0.05719 -0.13879 -0.00997 -0.20523 34 1PY -0.07905 -0.04148 -0.08327 -0.02403 -0.00148 35 1PZ -0.00712 -0.00312 -0.06315 -0.00167 -0.04558 36 12 H 1S 0.01292 0.10546 -0.00934 -0.13637 -0.09341 37 13 H 1S 0.00438 0.09409 -0.04934 -0.11146 0.08987 38 14 H 1S 0.04352 0.05951 0.13818 -0.08632 -0.11714 39 15 O 1S 0.31771 0.03110 0.63199 -0.07073 0.41982 40 1PX 0.04870 0.05272 0.17331 -0.04228 -0.06532 41 1PY -0.10247 0.02506 0.02511 -0.06979 -0.07063 42 1PZ 0.11081 -0.00212 0.09446 -0.03231 0.02648 43 16 S 1S 0.57491 -0.13889 -0.09911 0.05086 0.06386 44 1PX 0.13593 0.02079 0.06342 0.10840 -0.00651 45 1PY 0.07364 -0.00673 0.12816 -0.07531 0.11865 46 1PZ 0.20558 -0.10465 -0.20836 -0.14433 -0.06382 47 1D 0 0.05186 -0.02765 -0.05177 -0.03489 -0.00943 48 1D+1 -0.01467 0.00180 -0.00192 -0.00676 -0.00253 49 1D-1 -0.00301 0.00014 -0.01003 -0.00015 -0.01585 50 1D+2 -0.00667 0.00362 -0.00978 0.00604 -0.01817 51 1D-2 0.00050 0.00047 0.01509 -0.01483 0.01172 52 17 H 1S 0.06367 0.05324 0.13145 -0.08102 -0.11106 53 18 H 1S 0.07418 0.03835 0.00245 0.19827 -0.03809 54 19 O 1S 0.47689 -0.21012 -0.35816 -0.24804 -0.06456 55 1PX 0.03140 0.00187 0.00820 0.01976 -0.00555 56 1PY -0.00252 0.00491 0.03215 -0.01377 0.02037 57 1PZ -0.27575 0.09666 0.13306 0.05796 0.00458 6 7 8 9 10 O O O O O Eigenvalues -- -0.92041 -0.86108 -0.81017 -0.78518 -0.70602 1 1 C 1S 0.15428 0.27742 0.24157 -0.07833 0.20994 2 1PX -0.10783 0.12867 0.00818 -0.17040 0.08500 3 1PY -0.17451 0.04815 -0.11572 -0.22932 -0.11947 4 1PZ -0.03357 0.02527 -0.00832 -0.04837 -0.00196 5 2 C 1S 0.35181 -0.09071 -0.01113 0.33027 -0.15379 6 1PX 0.04400 0.14604 0.23190 0.05516 0.21927 7 1PY 0.00382 -0.06534 0.01929 -0.17906 -0.00437 8 1PZ 0.00778 0.01800 0.04315 -0.00651 0.02359 9 3 C 1S 0.09520 -0.20253 -0.15173 -0.24693 -0.13560 10 1PX 0.15673 -0.17953 0.01730 0.10856 -0.12449 11 1PY -0.02410 -0.10235 0.20909 -0.26035 0.11077 12 1PZ 0.02598 -0.03988 0.03576 -0.00275 -0.04651 13 4 C 1S 0.03924 -0.16141 0.23348 -0.15106 0.17302 14 1PX -0.12423 -0.18605 -0.04466 0.16048 0.14677 15 1PY -0.01200 0.16719 0.06173 0.30384 0.07637 16 1PZ -0.02030 -0.01275 0.01567 0.05693 -0.00948 17 5 C 1S -0.30937 -0.14311 -0.11100 0.32576 0.10965 18 1PX -0.13410 0.09451 -0.22512 -0.03819 -0.24272 19 1PY 0.01748 0.04455 -0.01644 0.17714 0.00787 20 1PZ -0.01980 0.02022 -0.03310 0.01076 -0.05333 21 6 C 1S -0.30392 0.20410 -0.19994 -0.18951 -0.19940 22 1PX 0.04544 0.12795 0.01362 -0.14632 -0.07448 23 1PY -0.14226 -0.12137 -0.18580 0.18248 -0.14804 24 1PZ -0.00550 0.00978 -0.01323 -0.00669 -0.03111 25 7 H 1S -0.10368 0.16864 -0.11285 0.10004 0.15514 26 8 H 1S 0.07444 0.17055 0.15005 -0.04169 0.18229 27 9 H 1S 0.15438 -0.00737 -0.02915 0.25348 -0.07623 28 10 C 1S -0.26755 0.31445 -0.13765 0.06774 0.23355 29 1PX 0.10364 -0.08407 -0.19902 -0.10280 -0.03268 30 1PY -0.01935 -0.06454 0.11157 -0.13229 -0.14132 31 1PZ 0.02037 -0.02012 0.01186 -0.01814 -0.11097 32 11 C 1S 0.26724 0.36149 0.00293 0.05396 -0.19462 33 1PX -0.02473 0.00763 0.20676 0.02030 0.03685 34 1PY 0.02921 0.09682 -0.06644 0.12564 -0.10101 35 1PZ -0.01281 0.00901 0.09351 0.02364 -0.12218 36 12 H 1S -0.13638 -0.03096 -0.07227 0.25043 0.03926 37 13 H 1S -0.14865 0.12898 -0.12960 -0.11674 -0.17519 38 14 H 1S 0.12795 0.19474 -0.03863 0.07553 -0.08695 39 15 O 1S -0.05563 -0.26158 -0.17265 0.02040 0.22705 40 1PX 0.13418 0.17682 -0.12972 -0.05773 -0.00508 41 1PY 0.18887 0.14539 -0.27958 -0.01299 0.07403 42 1PZ 0.02177 0.01924 0.03763 0.00465 -0.16480 43 16 S 1S -0.23113 0.01713 0.36659 0.12656 -0.27005 44 1PX -0.10929 0.07922 0.05863 -0.00424 0.01584 45 1PY 0.00993 -0.18427 0.05601 -0.02315 -0.07825 46 1PZ 0.17822 -0.00192 -0.13373 -0.03990 -0.01470 47 1D 0 0.03623 -0.00857 -0.02632 -0.00559 0.00675 48 1D+1 0.01160 -0.00265 -0.00682 -0.00200 -0.00784 49 1D-1 0.01082 0.02526 -0.01418 -0.00081 -0.00017 50 1D+2 0.00791 0.02107 -0.01239 -0.00873 0.00270 51 1D-2 0.01016 -0.02356 0.00515 -0.00659 -0.01473 52 17 H 1S 0.11734 0.17852 0.01150 0.06195 -0.18255 53 18 H 1S -0.13191 0.16042 -0.07202 0.05884 0.19167 54 19 O 1S 0.29069 -0.06042 -0.34082 -0.09739 0.30252 55 1PX -0.02054 0.02327 0.01829 -0.00441 -0.00847 56 1PY 0.00570 -0.03954 0.01443 -0.01008 -0.03455 57 1PZ -0.00462 0.00238 -0.09483 -0.03716 0.17970 11 12 13 14 15 O O O O O Eigenvalues -- -0.64944 -0.61640 -0.59019 -0.58772 -0.57238 1 1 C 1S -0.03270 -0.00290 0.07413 0.14142 -0.09308 2 1PX -0.24327 0.02480 -0.11858 0.30354 0.07654 3 1PY 0.12537 -0.26031 -0.12055 -0.07630 0.06928 4 1PZ -0.02827 -0.02176 0.00244 0.06601 0.08573 5 2 C 1S -0.03041 0.06275 -0.06259 -0.15432 0.05218 6 1PX 0.06119 0.15250 0.19200 -0.13921 -0.11592 7 1PY 0.23946 -0.17705 0.07171 0.09943 -0.23146 8 1PZ 0.03575 0.01029 0.08644 0.03093 0.07354 9 3 C 1S -0.07660 0.01901 0.00113 0.19541 -0.12559 10 1PX 0.18170 -0.12675 -0.15695 -0.07402 0.06244 11 1PY 0.09917 0.17467 0.06623 -0.10977 -0.01092 12 1PZ 0.04992 0.00056 0.07484 0.06737 0.22016 13 4 C 1S -0.06726 0.03187 -0.10516 -0.07980 0.18457 14 1PX 0.19628 -0.14080 -0.04719 0.17824 0.01992 15 1PY -0.12923 -0.14332 -0.14390 -0.05214 0.08519 16 1PZ -0.01030 -0.09704 0.15949 0.07038 0.18034 17 5 C 1S -0.01008 0.07914 0.10543 0.12565 -0.06178 18 1PX 0.00885 0.17094 0.15412 -0.14282 -0.17815 19 1PY -0.24561 0.15306 0.00272 0.21839 -0.17686 20 1PZ -0.03410 0.01520 0.11403 0.02109 0.04535 21 6 C 1S -0.05382 -0.01541 -0.08255 -0.14400 0.08706 22 1PX -0.27352 0.04991 -0.25844 0.05997 0.13670 23 1PY -0.09289 0.24803 0.06075 -0.10845 -0.02856 24 1PZ -0.05773 0.02032 0.00890 0.01678 0.07906 25 7 H 1S 0.06517 -0.11509 0.00417 0.04910 0.30578 26 8 H 1S -0.19252 0.11049 0.01909 0.27635 -0.02807 27 9 H 1S -0.17130 0.13561 -0.09622 -0.14228 0.19541 28 10 C 1S 0.02311 -0.06460 0.06714 -0.01815 -0.00311 29 1PX -0.26119 -0.07553 0.04993 0.19588 -0.11364 30 1PY -0.07669 0.21660 0.06320 0.01897 -0.32565 31 1PZ 0.03151 0.11436 0.04901 0.26715 0.34245 32 11 C 1S 0.00084 -0.08958 -0.00275 -0.06094 -0.05587 33 1PX -0.22521 -0.08770 -0.26044 -0.14864 -0.02626 34 1PY 0.10779 -0.25418 -0.12590 0.19228 -0.25227 35 1PZ -0.15299 -0.26900 0.39517 0.01165 0.15408 36 12 H 1S -0.16353 0.14491 0.06901 0.21063 -0.16618 37 13 H 1S -0.21479 0.09396 -0.17986 -0.06679 0.13194 38 14 H 1S 0.08582 -0.06795 -0.26528 0.05085 -0.23572 39 15 O 1S -0.01349 -0.06314 -0.13109 0.05622 0.05272 40 1PX 0.19499 0.38358 0.07874 -0.09911 0.06326 41 1PY 0.28476 0.10574 -0.01609 0.24668 0.06101 42 1PZ -0.03844 -0.08494 0.38584 0.03488 0.09943 43 16 S 1S 0.13970 0.03113 -0.13649 0.06170 -0.05872 44 1PX 0.01718 0.12631 0.14297 -0.09232 0.02800 45 1PY -0.27245 -0.21296 0.10542 -0.03563 -0.09387 46 1PZ 0.05147 0.05882 0.02848 0.16314 0.09603 47 1D 0 0.01174 0.01151 -0.03998 0.02431 -0.01036 48 1D+1 0.00086 0.00123 0.01262 0.01685 0.02013 49 1D-1 0.02498 0.01153 0.01902 0.00519 -0.00943 50 1D+2 0.02428 0.04087 -0.00844 0.00945 -0.01162 51 1D-2 -0.02973 -0.00830 0.01013 -0.01167 -0.00461 52 17 H 1S -0.03599 -0.25320 0.23986 0.04602 0.00175 53 18 H 1S 0.01087 -0.12467 -0.01043 -0.19538 -0.18377 54 19 O 1S -0.16621 -0.08474 0.05912 -0.22296 -0.06281 55 1PX 0.00807 0.07147 0.10972 -0.02939 0.05320 56 1PY -0.13161 -0.12237 0.10570 -0.04078 -0.08443 57 1PZ -0.13840 -0.07704 0.11259 -0.25335 -0.04325 16 17 18 19 20 O O O O O Eigenvalues -- -0.54548 -0.53533 -0.52653 -0.51514 -0.48781 1 1 C 1S 0.05476 0.03962 0.01135 -0.04073 -0.00539 2 1PX -0.15701 0.03240 -0.04977 0.26221 0.17599 3 1PY 0.15764 0.25589 0.00778 0.07454 -0.17784 4 1PZ 0.04932 -0.03156 -0.00453 0.03537 -0.13966 5 2 C 1S 0.00382 -0.00896 0.05985 0.02165 -0.04176 6 1PX -0.02835 -0.13741 -0.10251 -0.23813 -0.04741 7 1PY 0.18043 0.01856 0.37315 -0.18005 0.09673 8 1PZ 0.11589 -0.10401 0.01155 -0.07995 -0.12135 9 3 C 1S 0.02538 -0.04757 0.02967 0.00665 0.00639 10 1PX -0.07631 -0.00594 0.36421 0.08641 0.18951 11 1PY -0.19427 -0.26560 0.01728 -0.07993 0.05577 12 1PZ 0.14647 -0.15159 0.04926 -0.02771 -0.05457 13 4 C 1S -0.11164 -0.03523 -0.01080 -0.04481 -0.01701 14 1PX -0.12687 -0.00134 -0.05436 0.31109 0.12122 15 1PY 0.15322 0.27675 -0.01593 0.01556 -0.08998 16 1PZ 0.04625 -0.08451 0.03126 0.05762 -0.21240 17 5 C 1S 0.00317 0.05616 -0.03449 0.05024 0.01217 18 1PX 0.03155 -0.10457 -0.10402 -0.21065 0.09311 19 1PY 0.12998 0.03892 0.39666 -0.11542 -0.08564 20 1PZ 0.05441 -0.08731 0.04731 -0.04484 -0.20509 21 6 C 1S -0.01138 -0.00303 -0.05743 -0.00886 -0.03673 22 1PX -0.10695 -0.09901 0.33924 0.05887 0.01273 23 1PY -0.15499 -0.26063 -0.00867 -0.11308 0.18089 24 1PZ 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0.00000 41 42 43 44 45 41 1PY 1.52044 42 1PZ 0.00000 1.70517 43 16 S 1S 0.00000 0.00000 1.83090 44 1PX 0.00000 0.00000 0.00000 1.04369 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76782 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.78723 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 0.10138 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.02251 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.03921 52 17 H 1S 0.00000 0.85291 53 18 H 1S 0.00000 0.00000 0.80516 54 19 O 1S 0.00000 0.00000 0.00000 1.88525 55 1PX 0.00000 0.00000 0.00000 0.00000 1.77380 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70565 57 1PZ 0.00000 1.32688 Gross orbital populations: 1 1 1 C 1S 1.10460 2 1PX 1.02898 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 1.07824 10 1PX 0.91971 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 1.04547 23 1PY 0.99289 24 1PZ 1.01526 25 7 H 1S 0.80713 26 8 H 1S 0.85440 27 9 H 1S 0.84793 28 10 C 1S 1.13369 29 1PX 1.11264 30 1PY 1.16923 31 1PZ 1.19143 32 11 C 1S 1.09746 33 1PX 0.82933 34 1PY 0.99118 35 1PZ 1.10144 36 12 H 1S 0.85236 37 13 H 1S 0.85082 38 14 H 1S 0.84478 39 15 O 1S 1.86809 40 1PX 1.47858 41 1PY 1.52044 42 1PZ 1.70517 43 16 S 1S 1.83090 44 1PX 1.04369 45 1PY 0.76782 46 1PZ 0.78723 47 1D 0 0.08239 48 1D+1 0.10892 49 1D-1 0.10138 50 1D+2 0.02251 51 1D-2 0.03921 52 17 H 1S 0.85291 53 18 H 1S 0.80516 54 19 O 1S 1.88525 55 1PX 1.77380 56 1PY 1.70565 57 1PZ 1.32688 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 4.201226 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896934 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.092858 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.142146 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158015 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 H 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 O 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 0.807128 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 0.847928 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.606986 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.019408 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 H 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 O 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 0.850819 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.844782 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572274 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.784056 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.852911 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.805157 19 O 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 H 0.000000 18 H 0.000000 19 O 6.691576 Mulliken charges: 1 1 C -0.119036 2 C -0.201226 3 C 0.103066 4 C -0.092858 5 C -0.142146 6 C -0.158015 7 H 0.192872 8 H 0.145599 9 H 0.152072 10 C -0.606986 11 C -0.019408 12 H 0.147639 13 H 0.149181 14 H 0.155218 15 O -0.572274 16 S 1.215944 17 H 0.147089 18 H 0.194843 19 O -0.691576 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026563 2 C -0.049154 3 C 0.103066 4 C -0.092858 5 C 0.005493 6 C -0.008834 10 C -0.219270 11 C 0.282899 15 O -0.572274 16 S 1.215944 19 O -0.691576 APT charges: 1 1 C -0.133457 2 C -0.242704 3 C 0.192393 4 C -0.109811 5 C -0.124414 6 C -0.241843 7 H 0.217855 8 H 0.180704 9 H 0.178505 10 C -0.813800 11 C 0.083897 12 H 0.170477 13 H 0.188372 14 H 0.131699 15 O -0.781170 16 S 1.564306 17 H 0.113361 18 H 0.200786 19 O -0.775145 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.047247 2 C -0.064199 3 C 0.192393 4 C -0.109811 5 C 0.046064 6 C -0.053471 10 C -0.395159 11 C 0.328957 15 O -0.781170 16 S 1.564306 19 O -0.775145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.4413 Y= -0.9221 Z= -2.6679 Tot= 3.1695 N-N= 3.431240177020D+02 E-N=-6.145786144026D+02 KE=-3.440790956330D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164597 -0.938732 2 O -1.103575 -1.088988 3 O -1.065843 -0.917337 4 O -1.003181 -0.996255 5 O -0.980803 -0.942778 6 O -0.920411 -0.884441 7 O -0.861084 -0.837752 8 O -0.810166 -0.726945 9 O -0.785177 -0.775394 10 O -0.706020 -0.673627 11 O -0.649441 -0.581833 12 O -0.616404 -0.549629 13 O -0.590191 -0.545576 14 O -0.587723 -0.554512 15 O -0.572377 -0.572028 16 O -0.545482 -0.494912 17 O -0.535332 -0.463286 18 O -0.526533 -0.505375 19 O -0.515143 -0.451786 20 O -0.487805 -0.437001 21 O -0.474608 -0.430509 22 O -0.468030 -0.415013 23 O -0.450890 -0.407741 24 O -0.445692 -0.378215 25 O -0.409661 -0.292062 26 O -0.396682 -0.290071 27 O -0.359019 -0.392918 28 O -0.348016 -0.387010 29 O -0.328879 -0.272228 30 V 0.004050 -0.286030 31 V 0.005496 -0.279940 32 V 0.010275 -0.112244 33 V 0.026765 -0.144409 34 V 0.049466 -0.127064 35 V 0.090080 -0.244028 36 V 0.111620 -0.130426 37 V 0.123299 -0.211538 38 V 0.137217 -0.203375 39 V 0.161658 -0.226174 40 V 0.170553 -0.208478 41 V 0.174436 -0.172420 42 V 0.178263 -0.223029 43 V 0.180090 -0.226333 44 V 0.185544 -0.201750 45 V 0.192959 -0.249431 46 V 0.200422 -0.249352 47 V 0.202217 -0.237200 48 V 0.206774 -0.196566 49 V 0.209263 -0.238069 50 V 0.210879 -0.180426 51 V 0.216963 -0.144504 52 V 0.220323 -0.229988 53 V 0.222542 -0.228571 54 V 0.226303 -0.190820 55 V 0.228769 -0.122964 56 V 0.234007 -0.106272 57 V 0.266782 -0.032233 Total kinetic energy from orbitals=-3.440790956330D+01 Exact polarizability: 119.833 -0.597 102.527 1.179 0.677 50.099 Approx polarizability: 87.918 0.838 93.851 3.001 0.608 44.300 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 --- -1.5871 -0.5957 -0.1199 0.1342 0.9355 1.2434 Low frequencies --- 27.8971 97.2210 141.2907 Diagonal vibrational polarizability: 184.4486571 48.9785243 59.0678711 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 -- 27.8971 97.2210 141.2907 Red. masses -- 4.1154 5.3663 2.9701 Frc consts -- 0.0019 0.0299 0.0349 IR Inten -- 5.6942 9.0875 11.3929 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 1 0.09 0.24 -0.26 0.20 0.10 0.02 -0.17 -0.39 0.34 18 1 -0.07 0.31 -0.25 0.07 0.17 -0.08 0.04 0.16 -0.14 19 8 0.25 -0.06 0.08 -0.14 -0.29 -0.03 0.18 0.11 -0.03 4 5 6 A A A Frequencies -- 225.5095 254.8780 294.3525 Red. masses -- 3.1031 3.3800 7.3414 Frc consts -- 0.0930 0.1294 0.3748 IR Inten -- 5.3583 3.3110 19.6222 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 -0.13 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 1 -0.05 0.27 -0.20 0.03 0.06 0.02 0.29 0.16 -0.05 18 1 0.11 0.22 -0.09 0.03 -0.61 0.26 0.04 0.01 -0.10 19 8 0.06 -0.05 -0.02 0.22 -0.13 -0.06 -0.03 0.28 -0.09 7 8 9 A A A Frequencies -- 338.9648 393.0094 410.1095 Red. masses -- 5.8797 9.0013 2.4860 Frc consts -- 0.3980 0.8191 0.2463 IR Inten -- 20.3291 26.3219 12.0965 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 1 -0.04 0.26 -0.07 -0.09 -0.24 -0.01 -0.05 0.26 -0.12 18 1 0.18 -0.19 0.08 0.12 0.14 0.10 0.11 0.19 -0.05 19 8 0.02 0.16 -0.08 0.22 -0.02 -0.04 0.01 0.00 -0.01 10 11 12 A A A Frequencies -- 437.0448 454.8196 568.7258 Red. masses -- 6.2590 2.6996 6.2542 Frc consts -- 0.7044 0.3290 1.1919 IR Inten -- 21.7311 1.4263 1.5792 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 1 0.28 0.24 -0.08 -0.14 0.09 -0.07 -0.14 0.18 -0.01 18 1 -0.19 -0.27 -0.01 -0.06 -0.13 0.04 -0.16 -0.22 -0.09 19 8 0.09 0.07 -0.04 -0.01 -0.01 0.02 -0.03 0.00 0.03 13 14 15 A A A Frequencies -- 613.9225 639.1798 663.1904 Red. masses -- 6.2186 3.4188 5.8238 Frc consts -- 1.3809 0.8230 1.5092 IR Inten -- 36.0532 26.2161 68.2145 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 -0.01 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 1 -0.03 0.48 -0.05 0.19 -0.14 0.10 0.03 0.23 -0.06 18 1 0.05 0.07 0.02 0.11 0.34 0.00 -0.13 -0.21 0.04 19 8 0.05 0.02 -0.02 0.02 -0.01 0.00 0.00 -0.01 0.05 16 17 18 A A A Frequencies -- 746.9540 792.7681 828.0770 Red. masses -- 4.9292 1.2671 4.6013 Frc consts -- 1.6204 0.4692 1.8590 IR Inten -- 22.7517 47.8438 13.0781 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 0.16 -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 1 0.02 0.06 -0.03 0.07 -0.13 0.04 0.18 -0.24 0.01 18 1 -0.31 0.39 0.14 -0.04 -0.16 0.01 0.03 -0.14 -0.02 19 8 0.02 -0.01 -0.06 0.00 0.00 0.01 -0.01 0.00 0.01 19 20 21 A A A Frequencies -- 854.8468 873.4745 897.5015 Red. masses -- 1.9687 2.7161 1.4065 Frc consts -- 0.8476 1.2210 0.6675 IR Inten -- 41.2678 16.6154 10.1505 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 1 -0.04 0.00 0.00 0.12 -0.08 0.01 0.04 -0.19 0.05 18 1 -0.38 0.47 0.03 0.22 0.38 0.02 0.12 -0.18 -0.02 19 8 0.02 -0.01 -0.05 0.01 0.00 -0.01 -0.01 0.00 0.02 22 23 24 A A A Frequencies -- 943.8418 971.1573 984.4296 Red. masses -- 1.6090 1.7346 1.7161 Frc consts -- 0.8445 0.9639 0.9799 IR Inten -- 2.2843 8.7283 0.4699 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 1 -0.05 0.35 -0.08 -0.01 0.38 -0.08 -0.01 -0.14 0.03 18 1 0.17 -0.10 -0.02 -0.04 0.01 0.00 -0.06 0.02 0.01 19 8 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 25 26 27 A A A Frequencies -- 1057.9845 1070.2459 1092.8563 Red. masses -- 2.3390 5.3174 1.7069 Frc consts -- 1.5425 3.5885 1.2011 IR Inten -- 94.6277 125.0276 40.0338 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 -0.16 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 0.06 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 1 0.03 0.01 0.01 -0.06 0.06 -0.06 -0.02 -0.01 0.00 18 1 -0.66 -0.12 0.05 -0.15 -0.10 0.02 0.71 0.06 -0.04 19 8 0.01 -0.01 -0.19 0.01 -0.01 -0.27 0.00 0.00 -0.13 28 29 30 A A A Frequencies -- 1114.5728 1151.5022 1155.3818 Red. masses -- 5.7732 1.2207 1.3543 Frc consts -- 4.2256 0.9537 1.0652 IR Inten -- 37.1227 4.8473 4.0927 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 1 -0.26 0.10 0.00 -0.59 -0.07 -0.14 0.19 0.01 0.04 18 1 -0.05 0.05 0.01 0.04 -0.06 0.00 0.09 -0.01 0.00 19 8 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1162.5066 1204.4246 1235.0112 Red. masses -- 1.3674 1.1581 1.1518 Frc consts -- 1.0888 0.9898 1.0351 IR Inten -- 22.2156 39.4149 43.9924 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 1 0.42 0.00 0.11 -0.02 0.01 -0.01 0.04 0.08 -0.03 18 1 0.02 -0.05 0.00 -0.40 0.48 -0.08 0.24 0.42 -0.12 19 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1242.6913 1245.3189 1275.8161 Red. masses -- 1.1657 1.2199 1.4352 Frc consts -- 1.0606 1.1146 1.3763 IR Inten -- 19.1899 4.0939 45.5858 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 1 -0.14 0.48 -0.25 0.18 0.47 -0.18 0.48 0.03 0.10 18 1 0.17 0.11 -0.03 -0.20 -0.21 0.06 0.24 0.11 -0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1282.1308 1304.3033 1347.7705 Red. masses -- 2.0791 1.3125 4.2148 Frc consts -- 2.0136 1.3155 4.5109 IR Inten -- 33.0588 16.4836 1.8376 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 1 -0.05 0.01 -0.03 0.50 0.07 0.09 0.14 0.09 0.01 18 1 0.01 0.10 -0.04 -0.12 -0.02 0.02 0.07 0.00 -0.04 19 8 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1477.8609 1535.3616 1645.0792 Red. masses -- 4.6881 4.9087 10.4028 Frc consts -- 6.0327 6.8177 16.5873 IR Inten -- 18.4855 35.5320 0.9199 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 0.20 0.01 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 1 0.06 0.04 -0.01 0.08 -0.06 0.04 -0.08 0.05 -0.06 18 1 -0.03 0.04 0.00 0.07 0.03 -0.01 -0.07 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1647.6233 2647.9894 2663.5543 Red. masses -- 10.6713 1.0840 1.0861 Frc consts -- 17.0680 4.4784 4.5398 IR Inten -- 16.7562 51.2247 102.2577 Atom AN X Y Z X Y Z X Y Z 1 6 0.34 0.33 0.09 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 -0.06 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 -0.14 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 1 -0.10 0.01 -0.02 -0.16 0.34 0.73 0.00 0.00 -0.01 18 1 -0.06 -0.02 0.03 0.00 0.00 -0.01 -0.06 -0.16 -0.71 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2711.6260 2732.1241 2747.7544 Red. masses -- 1.0454 1.0481 1.0695 Frc consts -- 4.5288 4.6095 4.7578 IR Inten -- 65.5920 102.8423 26.1353 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 1 -0.12 0.20 0.52 0.01 -0.01 -0.02 0.00 0.01 0.02 18 1 0.00 0.00 0.03 0.05 0.11 0.67 0.00 0.00 0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.4837 2757.7581 2767.2886 Red. masses -- 1.0700 1.0716 1.0792 Frc consts -- 4.7761 4.8018 4.8692 IR Inten -- 46.2214 206.0099 130.5910 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 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 18 1 0.00 -0.01 -0.03 0.00 0.01 0.04 0.00 -0.01 -0.04 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - 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 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 839.948212448.845972931.45196 X 0.99998 -0.00115 0.00655 Y 0.00098 0.99966 0.02610 Z -0.00657 -0.02609 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) 0.10312 0.03537 0.02955 Rotational constants (GHZ): 2.14863 0.73698 0.61565 Zero-point vibrational energy 355782.5 (Joules/Mol) 85.03405 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.14 139.88 203.29 324.46 366.71 (Kelvin) 423.51 487.69 565.45 590.06 628.81 654.38 818.27 883.30 919.64 954.18 1074.70 1140.61 1191.42 1229.93 1256.73 1291.30 1357.98 1397.28 1416.37 1522.20 1539.84 1572.37 1603.62 1656.75 1662.33 1672.59 1732.90 1776.90 1787.95 1791.73 1835.61 1844.70 1876.60 1939.14 2126.31 2209.04 2366.90 2370.56 3809.86 3832.26 3901.42 3930.91 3953.40 3960.21 3967.79 3981.51 Zero-point correction= 0.135510 (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 97.340 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 25.896 Vibration 1 0.593 1.984 5.974 Vibration 2 0.603 1.951 3.509 Vibration 3 0.615 1.912 2.786 Vibration 4 0.650 1.802 1.914 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 0.137603D-45 -45.861371 -105.599710 Total V=0 0.294407D+17 16.468949 37.921156 Vib (Bot) 0.182860D-59 -59.737880 -137.551552 Vib (Bot) 1 0.742259D+01 0.870555 2.004528 Vib (Bot) 2 0.211206D+01 0.324706 0.747664 Vib (Bot) 3 0.143863D+01 0.157948 0.363689 Vib (Bot) 4 0.875094D+00 -0.057945 -0.133424 Vib (Bot) 5 0.763962D+00 -0.116928 -0.269238 Vib (Bot) 6 0.648124D+00 -0.188342 -0.433673 Vib (Bot) 7 0.548158D+00 -0.261094 -0.601191 Vib (Bot) 8 0.455825D+00 -0.341202 -0.785646 Vib (Bot) 9 0.431367D+00 -0.365153 -0.840796 Vib (Bot) 10 0.396474D+00 -0.401785 -0.925144 Vib (Bot) 11 0.375566D+00 -0.425314 -0.979321 Vib (Bot) 12 0.270955D+00 -0.567103 -1.305803 Vib (Bot) 13 0.239734D+00 -0.620271 -1.428227 Vib (V=0) 0.391237D+03 2.592440 5.969313 Vib (V=0) 1 0.793941D+01 0.899788 2.071839 Vib (V=0) 2 0.267044D+01 0.426582 0.982242 Vib (V=0) 3 0.202304D+01 0.306004 0.704601 Vib (V=0) 4 0.150786D+01 0.178362 0.410694 Vib (V=0) 5 0.141304D+01 0.150154 0.345742 Vib (V=0) 6 0.131857D+01 0.120105 0.276551 Vib (V=0) 7 0.124194D+01 0.094101 0.216676 Vib (V=0) 8 0.117659D+01 0.070626 0.162622 Vib (V=0) 9 0.116036D+01 0.064593 0.148732 Vib (V=0) 10 0.113812D+01 0.056186 0.129374 Vib (V=0) 11 0.112534D+01 0.051284 0.118085 Vib (V=0) 12 0.106870D+01 0.028855 0.066440 Vib (V=0) 13 0.105450D+01 0.023047 0.053068 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.879012D+06 5.943995 13.686554 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014167 -0.000011677 0.000002280 2 6 -0.000023450 -0.000001152 -0.000004444 3 6 0.000007655 0.000012003 0.000001941 4 6 0.000004720 -0.000002682 0.000005021 5 6 -0.000019226 -0.000005572 -0.000002715 6 6 0.000012098 0.000013983 0.000001612 7 1 -0.000000928 0.000001571 0.000004201 8 1 -0.000000996 0.000002907 -0.000000775 9 1 0.000002080 0.000000934 0.000000017 10 6 0.000000086 -0.000007862 -0.000009269 11 6 -0.000010528 0.000000243 -0.000005930 12 1 0.000002118 -0.000000854 0.000000683 13 1 -0.000000521 -0.000003076 0.000000216 14 1 0.000000358 -0.000000241 0.000000066 15 8 0.000006999 0.000007373 0.000005744 16 16 -0.000000187 -0.000006321 -0.000000916 17 1 0.000002391 0.000000294 -0.000000832 18 1 0.000001931 -0.000000755 0.000003207 19 8 0.000001235 0.000000884 -0.000000108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023450 RMS 0.000006587 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014103 RMS 0.000002920 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 --- 0.00033 0.00317 0.00779 0.01148 0.01231 Eigenvalues --- 0.01762 0.01805 0.02313 0.02665 0.02774 Eigenvalues --- 0.02983 0.03426 0.03738 0.04383 0.04579 Eigenvalues --- 0.05348 0.07471 0.08148 0.08910 0.09104 Eigenvalues --- 0.09385 0.10664 0.10920 0.11173 0.11241 Eigenvalues --- 0.14503 0.15119 0.15695 0.15870 0.16010 Eigenvalues --- 0.16695 0.19257 0.20706 0.24243 0.24998 Eigenvalues --- 0.25242 0.25459 0.26354 0.26495 0.27452 Eigenvalues --- 0.28064 0.28149 0.35815 0.37867 0.40882 Eigenvalues --- 0.48203 0.49703 0.52474 0.53131 0.53989 Eigenvalues --- 0.68854 Angle between quadratic step and forces= 83.44 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042673 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63296 -0.00001 0.00000 -0.00006 -0.00006 2.63290 R2 2.64560 0.00000 0.00000 0.00005 0.00005 2.64565 R3 2.05753 0.00000 0.00000 0.00000 0.00000 2.05753 R4 2.66241 0.00001 0.00000 0.00007 0.00007 2.66248 R5 2.05760 0.00000 0.00000 0.00000 0.00000 2.05760 R6 2.65462 0.00000 0.00000 -0.00004 -0.00004 2.65458 R7 2.81651 0.00000 0.00000 0.00001 0.00001 2.81652 R8 2.65764 0.00001 0.00000 0.00005 0.00005 2.65769 R9 2.84452 0.00000 0.00000 -0.00001 -0.00001 2.84451 R10 2.63338 -0.00001 0.00000 -0.00006 -0.00006 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 -0.00001 -0.00001 2.09409 R14 3.44491 0.00000 0.00000 -0.00001 -0.00001 3.44490 R15 2.09677 0.00000 0.00000 0.00002 0.00002 2.09679 R16 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09963 R17 2.69688 0.00001 0.00000 0.00003 0.00003 2.69690 R18 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 R19 3.18843 0.00001 0.00000 0.00005 0.00005 3.18848 R20 2.76653 0.00000 0.00000 0.00001 0.00001 2.76654 A1 2.09270 0.00000 0.00000 0.00000 0.00000 2.09271 A2 2.09564 0.00000 0.00000 0.00005 0.00005 2.09569 A3 2.09484 0.00000 0.00000 -0.00005 -0.00005 2.09479 A4 2.10868 0.00000 0.00000 0.00000 0.00000 2.10868 A5 2.08672 0.00000 0.00000 0.00004 0.00004 2.08676 A6 2.08778 0.00000 0.00000 -0.00004 -0.00004 2.08774 A7 2.08046 0.00000 0.00000 -0.00001 -0.00001 2.08045 A8 2.05714 0.00000 0.00000 -0.00007 -0.00007 2.05707 A9 2.14541 0.00000 0.00000 0.00008 0.00008 2.14548 A10 2.08625 0.00000 0.00000 0.00001 0.00001 2.08626 A11 2.16008 0.00000 0.00000 -0.00002 -0.00002 2.16006 A12 2.03650 0.00000 0.00000 0.00001 0.00001 2.03651 A13 2.10883 0.00000 0.00000 0.00000 0.00000 2.10883 A14 2.08856 0.00000 0.00000 -0.00004 -0.00004 2.08852 A15 2.08579 0.00000 0.00000 0.00004 0.00004 2.08584 A16 2.08945 0.00000 0.00000 0.00000 0.00000 2.08945 A17 2.09647 0.00000 0.00000 -0.00005 -0.00005 2.09642 A18 2.09726 0.00000 0.00000 0.00005 0.00005 2.09731 A19 1.93647 0.00000 0.00000 -0.00002 -0.00002 1.93645 A20 1.98414 0.00000 0.00000 0.00011 0.00011 1.98425 A21 1.91350 0.00000 0.00000 -0.00002 -0.00002 1.91348 A22 1.89559 0.00000 0.00000 0.00001 0.00001 1.89559 A23 1.85355 0.00000 0.00000 -0.00003 -0.00003 1.85352 A24 1.87508 0.00000 0.00000 -0.00005 -0.00005 1.87503 A25 1.95179 0.00000 0.00000 0.00004 0.00004 1.95183 A26 2.00166 0.00000 0.00000 -0.00008 -0.00008 2.00157 A27 1.92873 0.00000 0.00000 0.00002 0.00002 1.92875 A28 1.78358 0.00000 0.00000 -0.00001 -0.00001 1.78357 A29 1.90897 0.00000 0.00000 0.00000 0.00000 1.90897 A30 1.88230 0.00000 0.00000 0.00003 0.00003 1.88234 A31 2.05615 0.00000 0.00000 -0.00012 -0.00012 2.05603 A32 1.69649 0.00000 0.00000 0.00010 0.00010 1.69659 A33 1.87769 0.00000 0.00000 -0.00001 -0.00001 1.87767 A34 1.91647 0.00000 0.00000 -0.00009 -0.00009 1.91639 D1 -0.00021 0.00000 0.00000 -0.00003 -0.00003 -0.00024 D2 -3.13875 0.00000 0.00000 -0.00002 -0.00002 -3.13877 D3 3.13926 0.00000 0.00000 -0.00002 -0.00002 3.13924 D4 0.00072 0.00000 0.00000 -0.00002 -0.00002 0.00070 D5 0.00181 0.00000 0.00000 0.00004 0.00004 0.00185 D6 3.14075 0.00000 0.00000 0.00004 0.00004 3.14078 D7 -3.13765 0.00000 0.00000 0.00004 0.00004 -3.13762 D8 0.00128 0.00000 0.00000 0.00003 0.00003 0.00131 D9 0.00016 0.00000 0.00000 -0.00002 -0.00002 0.00014 D10 3.12198 0.00000 0.00000 -0.00003 -0.00003 3.12195 D11 3.13870 0.00000 0.00000 -0.00003 -0.00003 3.13867 D12 -0.02267 0.00000 0.00000 -0.00003 -0.00003 -0.02270 D13 -0.00170 0.00000 0.00000 0.00006 0.00006 -0.00164 D14 -3.11354 0.00000 0.00000 0.00014 0.00014 -3.11340 D15 -3.12247 0.00000 0.00000 0.00007 0.00007 -3.12240 D16 0.04888 0.00000 0.00000 0.00014 0.00014 0.04902 D17 0.61446 0.00000 0.00000 0.00051 0.00051 0.61497 D18 2.75696 0.00000 0.00000 0.00058 0.00058 2.75754 D19 -1.42737 0.00000 0.00000 0.00057 0.00057 -1.42680 D20 -2.54769 0.00000 0.00000 0.00050 0.00050 -2.54719 D21 -0.40519 0.00000 0.00000 0.00057 0.00057 -0.40462 D22 1.69366 0.00000 0.00000 0.00056 0.00056 1.69423 D23 0.00335 0.00000 0.00000 -0.00005 -0.00005 0.00330 D24 -3.13601 0.00000 0.00000 -0.00005 -0.00005 -3.13606 D25 3.11726 0.00000 0.00000 -0.00012 -0.00012 3.11714 D26 -0.02210 0.00000 0.00000 -0.00012 -0.00012 -0.02222 D27 -2.25430 0.00000 0.00000 -0.00077 -0.00077 -2.25507 D28 -0.23402 0.00000 0.00000 -0.00081 -0.00081 -0.23483 D29 1.89783 0.00000 0.00000 -0.00081 -0.00081 1.89702 D30 0.91627 0.00000 0.00000 -0.00070 -0.00070 0.91557 D31 2.93654 0.00000 0.00000 -0.00074 -0.00074 2.93581 D32 -1.21479 0.00000 0.00000 -0.00074 -0.00074 -1.21553 D33 -0.00340 0.00000 0.00000 0.00000 0.00000 -0.00340 D34 3.14085 0.00000 0.00000 0.00000 0.00000 3.14086 D35 3.13597 0.00000 0.00000 -0.00001 -0.00001 3.13596 D36 -0.00297 0.00000 0.00000 0.00000 0.00000 -0.00297 D37 0.79705 0.00000 0.00000 -0.00058 -0.00058 0.79647 D38 -1.18342 0.00000 0.00000 -0.00052 -0.00052 -1.18395 D39 2.96185 0.00000 0.00000 -0.00053 -0.00053 2.96133 D40 0.98138 0.00000 0.00000 -0.00047 -0.00047 0.98091 D41 -1.32336 0.00000 0.00000 -0.00059 -0.00059 -1.32394 D42 2.97936 0.00000 0.00000 -0.00053 -0.00053 2.97883 D43 0.84691 0.00000 0.00000 0.00066 0.00066 0.84757 D44 2.96222 0.00000 0.00000 0.00066 0.00066 2.96287 D45 -1.30994 0.00000 0.00000 0.00066 0.00066 -1.30928 D46 -1.06454 0.00000 0.00000 0.00000 0.00000 -1.06454 D47 0.88435 0.00000 0.00000 0.00001 0.00001 0.88435 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001622 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-4.899185D-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) 1.1082 -DE/DX = 0.0 ! ! R14 R(10,16) 1.823 -DE/DX = 0.0 ! ! R15 R(10,18) 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(11,17) 1.1119 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6872 -DE/DX = 0.0 ! ! R20 R(16,19) 1.464 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.903 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.0714 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.0255 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.8182 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.5604 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.6212 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.2015 -DE/DX = 0.0 ! ! A8 A(2,3,10) 117.8655 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.9227 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5334 -DE/DX = 0.0 ! ! A11 A(3,4,11) 123.7635 -DE/DX = 0.0 ! ! A12 A(5,4,11) 116.6826 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.827 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.6657 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.5072 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.7166 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.1188 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.1644 -DE/DX = 0.0 ! ! A19 A(3,10,7) 110.9517 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.6828 -DE/DX = 0.0 ! ! A21 A(3,10,18) 109.6357 -DE/DX = 0.0 ! ! A22 A(7,10,16) 108.609 -DE/DX = 0.0 ! ! A23 A(7,10,18) 106.2003 -DE/DX = 0.0 ! ! A24 A(16,10,18) 107.4344 -DE/DX = 0.0 ! ! A25 A(4,11,14) 111.8294 -DE/DX = 0.0 ! ! A26 A(4,11,15) 114.6866 -DE/DX = 0.0 ! ! A27 A(4,11,17) 110.508 -DE/DX = 0.0 ! ! A28 A(14,11,15) 102.1913 -DE/DX = 0.0 ! ! A29 A(14,11,17) 109.3759 -DE/DX = 0.0 ! ! A30 A(15,11,17) 107.848 -DE/DX = 0.0 ! ! A31 A(11,15,16) 117.8085 -DE/DX = 0.0 ! ! A32 A(10,16,15) 97.2017 -DE/DX = 0.0 ! ! A33 A(10,16,19) 107.5835 -DE/DX = 0.0 ! ! A34 A(15,16,19) 109.8058 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0118 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.8371 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.8662 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.041 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1037 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.9515 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7744 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.0734 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0092 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 178.8762 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.8343 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -1.2987 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0975 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -178.3928 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -178.9042 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 2.8004 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 35.2061 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 157.9623 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -81.7821 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -145.9722 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -23.2159 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 97.0397 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.1918 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.6803 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 178.6058 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -1.2663 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -129.1618 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -13.4084 -DE/DX = 0.0 ! ! D29 D(3,4,11,17) 108.7378 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 52.4981 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 168.2515 -DE/DX = 0.0 ! ! D32 D(5,4,11,17) -69.6023 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.1947 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.9576 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.6776 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.1701 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 45.6674 -DE/DX = 0.0 ! ! D38 D(3,10,16,19) -67.8052 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 169.7018 -DE/DX = 0.0 ! ! D40 D(7,10,16,19) 56.2292 -DE/DX = 0.0 ! ! D41 D(18,10,16,15) -75.8227 -DE/DX = 0.0 ! ! D42 D(18,10,16,19) 170.7047 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) 48.5243 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 169.7225 -DE/DX = 0.0 ! ! D45 D(17,11,15,16) -75.0543 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) -60.9938 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:08:27 2018.