Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5480. 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 15-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\af2115\Yr_3_TS_lab\Temp\EXOTRY2.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 -2.11082 1.17414 0. C -3.31674 0.29076 -0.14885 C -3.14273 -1.10554 -0.20881 C -1.79998 -1.7071 -0.01944 H -4.72974 1.92456 -0.23078 H -1.68383 1.14215 1.02087 C -4.59764 0.84399 -0.2748 C -4.26255 -1.93018 -0.4131 H -1.74824 -2.7477 -0.39014 C -5.53544 -1.37153 -0.53475 C -5.706 0.01565 -0.45932 H -4.13907 -3.01009 -0.46878 H -6.3993 -2.01722 -0.68751 H -6.70074 0.44802 -0.55002 S -0.45003 -0.76543 -0.84547 O -1.11917 0.77093 -0.95221 O 0.62002 -0.76552 0.155 H -2.30337 2.2303 -0.27732 H -1.56754 -1.78108 1.06646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 estimate D2E/DX2 ! ! R2 R(1,6) 1.107 estimate D2E/DX2 ! ! R3 R(1,16) 1.4327 estimate D2E/DX2 ! ! R4 R(1,18) 1.1088 estimate D2E/DX2 ! ! R5 R(2,3) 1.4084 estimate D2E/DX2 ! ! R6 R(2,7) 1.4009 estimate D2E/DX2 ! ! R7 R(3,4) 1.4835 estimate D2E/DX2 ! ! R8 R(3,8) 1.4056 estimate D2E/DX2 ! ! R9 R(4,9) 1.1059 estimate D2E/DX2 ! ! R10 R(4,15) 1.8416 estimate D2E/DX2 ! ! R11 R(4,19) 1.113 estimate D2E/DX2 ! ! R12 R(5,7) 1.0895 estimate D2E/DX2 ! ! R13 R(7,11) 1.3959 estimate D2E/DX2 ! ! R14 R(8,10) 1.3954 estimate D2E/DX2 ! ! R15 R(8,12) 1.0884 estimate D2E/DX2 ! ! R16 R(10,11) 1.3997 estimate D2E/DX2 ! ! R17 R(10,13) 1.0893 estimate D2E/DX2 ! ! R18 R(11,14) 1.0884 estimate D2E/DX2 ! ! R19 R(15,16) 1.6791 estimate D2E/DX2 ! ! R20 R(15,17) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.5817 estimate D2E/DX2 ! ! A2 A(2,1,16) 108.9214 estimate D2E/DX2 ! ! A3 A(2,1,18) 113.3242 estimate D2E/DX2 ! ! A4 A(6,1,16) 109.7427 estimate D2E/DX2 ! ! A5 A(6,1,18) 108.9743 estimate D2E/DX2 ! ! A6 A(16,1,18) 102.8291 estimate D2E/DX2 ! ! A7 A(1,2,3) 119.2114 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.7068 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0434 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.5591 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.301 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.1159 estimate D2E/DX2 ! ! A13 A(3,4,9) 112.4035 estimate D2E/DX2 ! ! A14 A(3,4,15) 113.5083 estimate D2E/DX2 ! ! A15 A(3,4,19) 109.9097 estimate D2E/DX2 ! ! A16 A(9,4,15) 107.2479 estimate D2E/DX2 ! ! A17 A(9,4,19) 104.7585 estimate D2E/DX2 ! ! A18 A(15,4,19) 108.5748 estimate D2E/DX2 ! ! A19 A(2,7,5) 119.9265 estimate D2E/DX2 ! ! A20 A(2,7,11) 120.2321 estimate D2E/DX2 ! ! A21 A(5,7,11) 119.8413 estimate D2E/DX2 ! ! A22 A(3,8,10) 120.3 estimate D2E/DX2 ! ! A23 A(3,8,12) 119.9443 estimate D2E/DX2 ! ! A24 A(10,8,12) 119.7538 estimate D2E/DX2 ! ! A25 A(8,10,11) 120.2148 estimate D2E/DX2 ! ! A26 A(8,10,13) 119.8905 estimate D2E/DX2 ! ! A27 A(11,10,13) 119.8946 estimate D2E/DX2 ! ! A28 A(7,11,10) 119.8987 estimate D2E/DX2 ! ! A29 A(7,11,14) 120.062 estimate D2E/DX2 ! ! A30 A(10,11,14) 120.0384 estimate D2E/DX2 ! ! A31 A(4,15,16) 101.786 estimate D2E/DX2 ! ! A32 A(4,15,17) 103.2428 estimate D2E/DX2 ! ! A33 A(16,15,17) 109.5457 estimate D2E/DX2 ! ! A34 A(1,16,15) 119.4113 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -73.8292 estimate D2E/DX2 ! ! D2 D(6,1,2,7) 108.4225 estimate D2E/DX2 ! ! D3 D(16,1,2,3) 48.1294 estimate D2E/DX2 ! ! D4 D(16,1,2,7) -129.619 estimate D2E/DX2 ! ! D5 D(18,1,2,3) 161.9214 estimate D2E/DX2 ! ! D6 D(18,1,2,7) -15.8269 estimate D2E/DX2 ! ! D7 D(2,1,16,15) -63.2355 estimate D2E/DX2 ! ! D8 D(6,1,16,15) 60.4279 estimate D2E/DX2 ! ! D9 D(18,1,16,15) 176.2784 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 4.8419 estimate D2E/DX2 ! ! D11 D(1,2,3,8) -176.9367 estimate D2E/DX2 ! ! D12 D(7,2,3,4) -177.3946 estimate D2E/DX2 ! ! D13 D(7,2,3,8) 0.8269 estimate D2E/DX2 ! ! D14 D(1,2,7,5) -2.108 estimate D2E/DX2 ! ! D15 D(1,2,7,11) 177.7631 estimate D2E/DX2 ! ! D16 D(3,2,7,5) -179.8377 estimate D2E/DX2 ! ! D17 D(3,2,7,11) 0.0334 estimate D2E/DX2 ! ! D18 D(2,3,4,9) -162.4812 estimate D2E/DX2 ! ! D19 D(2,3,4,15) -40.5393 estimate D2E/DX2 ! ! D20 D(2,3,4,19) 81.2638 estimate D2E/DX2 ! ! D21 D(8,3,4,9) 19.3118 estimate D2E/DX2 ! ! D22 D(8,3,4,15) 141.2537 estimate D2E/DX2 ! ! D23 D(8,3,4,19) -96.9432 estimate D2E/DX2 ! ! D24 D(2,3,8,10) -0.9671 estimate D2E/DX2 ! ! D25 D(2,3,8,12) 179.5333 estimate D2E/DX2 ! ! D26 D(4,3,8,10) 177.2623 estimate D2E/DX2 ! ! D27 D(4,3,8,12) -2.2372 estimate D2E/DX2 ! ! D28 D(3,4,15,16) 23.8038 estimate D2E/DX2 ! ! D29 D(3,4,15,17) 137.3948 estimate D2E/DX2 ! ! D30 D(9,4,15,16) 148.5709 estimate D2E/DX2 ! ! D31 D(9,4,15,17) -97.8381 estimate D2E/DX2 ! ! D32 D(19,4,15,16) -98.74 estimate D2E/DX2 ! ! D33 D(19,4,15,17) 14.851 estimate D2E/DX2 ! ! D34 D(2,7,11,10) -0.762 estimate D2E/DX2 ! ! D35 D(2,7,11,14) 179.5807 estimate D2E/DX2 ! ! D36 D(5,7,11,10) 179.1093 estimate D2E/DX2 ! ! D37 D(5,7,11,14) -0.5481 estimate D2E/DX2 ! ! D38 D(3,8,10,11) 0.2464 estimate D2E/DX2 ! ! D39 D(3,8,10,13) -179.6676 estimate D2E/DX2 ! ! D40 D(12,8,10,11) 179.7469 estimate D2E/DX2 ! ! D41 D(12,8,10,13) -0.167 estimate D2E/DX2 ! ! D42 D(8,10,11,7) 0.6234 estimate D2E/DX2 ! ! D43 D(8,10,11,14) -179.7192 estimate D2E/DX2 ! ! D44 D(13,10,11,7) -179.4627 estimate D2E/DX2 ! ! D45 D(13,10,11,14) 0.1948 estimate D2E/DX2 ! ! D46 D(4,15,16,1) 26.6914 estimate D2E/DX2 ! ! D47 D(17,15,16,1) -82.1166 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 -2.110818 1.174142 0.000000 2 6 0 -3.316740 0.290755 -0.148852 3 6 0 -3.142730 -1.105540 -0.208814 4 6 0 -1.799976 -1.707103 -0.019437 5 1 0 -4.729738 1.924560 -0.230778 6 1 0 -1.683833 1.142153 1.020873 7 6 0 -4.597640 0.843991 -0.274799 8 6 0 -4.262550 -1.930178 -0.413099 9 1 0 -1.748239 -2.747699 -0.390141 10 6 0 -5.535440 -1.371532 -0.534748 11 6 0 -5.706003 0.015647 -0.459321 12 1 0 -4.139066 -3.010086 -0.468775 13 1 0 -6.399297 -2.017225 -0.687505 14 1 0 -6.700742 0.448015 -0.550015 15 16 0 -0.450032 -0.765426 -0.845472 16 8 0 -1.119168 0.770932 -0.952206 17 8 0 0.620018 -0.765524 0.154997 18 1 0 -2.303373 2.230300 -0.277317 19 1 0 -1.567544 -1.781085 1.066461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502257 0.000000 3 C 2.511055 1.408373 0.000000 4 C 2.898029 2.511724 1.483486 0.000000 5 H 2.734068 2.161618 3.420611 4.670883 0.000000 6 H 1.107033 2.181633 2.948327 3.035456 3.384720 7 C 2.523648 1.400942 2.433472 3.794761 1.089503 8 C 3.799658 2.428359 1.405616 2.503798 3.887224 9 H 3.957842 3.427918 2.161983 1.105865 5.544794 10 C 4.300517 2.799061 2.429413 3.785742 3.406725 11 C 3.805055 2.425006 2.808947 4.291668 2.156218 12 H 4.673468 3.416741 2.165078 2.714961 4.975567 13 H 5.389670 3.888326 3.415486 4.657923 4.305078 14 H 4.679442 3.411324 3.897358 5.379921 2.483335 15 S 2.689788 3.133498 2.787765 1.841586 5.092127 16 O 1.432705 2.388571 2.858073 2.733901 3.858436 17 O 3.353177 4.087311 3.795556 2.602570 6.000439 18 H 1.108807 2.192088 3.440500 3.977820 2.445995 19 H 3.188393 2.971396 2.136328 1.112957 5.041240 6 7 8 9 10 6 H 0.000000 7 C 3.202802 0.000000 8 C 4.259727 2.797754 0.000000 9 H 4.138364 4.586134 2.643979 0.000000 10 C 4.855249 2.419831 1.395397 4.032076 0.000000 11 C 4.431460 1.395948 2.423206 4.827501 1.399659 12 H 5.048595 3.886107 1.088370 2.406467 2.153851 13 H 5.927548 3.406296 2.156053 4.717453 1.089267 14 H 5.302725 2.157679 3.408714 5.896222 2.160767 15 S 2.940130 4.485370 4.009849 2.412897 5.130818 16 O 2.085592 3.544571 4.179412 3.618344 4.926244 17 O 3.113953 5.477154 5.051596 3.136054 6.223557 18 H 1.803660 2.680582 4.600694 5.010127 4.846207 19 H 2.925905 4.227468 3.078049 1.757465 4.298349 11 12 13 14 15 11 C 0.000000 12 H 3.407410 0.000000 13 H 2.159929 2.478358 0.000000 14 H 1.088427 4.304329 2.487404 0.000000 15 S 5.327703 4.334671 6.081588 6.374254 0.000000 16 O 4.674660 4.863084 5.976926 5.605355 1.679146 17 O 6.403605 5.298682 7.179648 7.454076 1.464905 18 H 4.063952 5.555904 5.914923 4.752658 3.568199 19 H 4.762678 3.237301 5.145677 5.825084 2.436367 16 17 18 19 16 O 0.000000 17 O 2.571257 0.000000 18 H 1.996890 4.208096 0.000000 19 H 3.284638 2.578286 4.293995 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 0.426647 1.614523 0.372464 2 6 0 -0.779275 0.731136 0.223612 3 6 0 -0.605265 -0.665159 0.163650 4 6 0 0.737489 -1.266722 0.353027 5 1 0 -2.192273 2.364941 0.141686 6 1 0 0.853632 1.582534 1.393337 7 6 0 -2.060175 1.284372 0.097665 8 6 0 -1.725085 -1.489797 -0.040635 9 1 0 0.789226 -2.307318 -0.017677 10 6 0 -2.997975 -0.931151 -0.162284 11 6 0 -3.168538 0.456028 -0.086857 12 1 0 -1.601601 -2.569705 -0.096311 13 1 0 -3.861832 -1.576844 -0.315041 14 1 0 -4.163277 0.888396 -0.177551 15 16 0 2.087433 -0.325045 -0.473008 16 8 0 1.418297 1.211313 -0.579742 17 8 0 3.157483 -0.325143 0.527461 18 1 0 0.234092 2.670681 0.095147 19 1 0 0.969921 -1.340704 1.438925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254730 0.6886042 0.5673321 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.806246327713 3.051006227365 0.703855147627 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 -1.472616106698 1.381646887445 0.422565633294 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 -1.143785046915 -1.256968286278 0.309253874914 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 1.393652197391 -2.393757785477 0.667124540782 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 H5 Shell 5 S 6 bf 17 - 17 -4.142795137013 4.469091078792 0.267747930131 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 H6 Shell 6 S 6 bf 18 - 18 1.613131036334 2.990555721650 2.633025534084 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 C7 Shell 7 SP 6 bf 19 - 22 -3.893166237170 2.427111583642 0.184560296036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.259938274066 -2.815308117000 -0.076788828142 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 H9 Shell 9 S 6 bf 27 - 27 1.491420820754 -4.360199247293 -0.033404495584 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 -5.665351697498 -1.759620003483 -0.306672122482 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 -5.987668872506 0.861768426356 -0.164135749457 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 -3.026587475044 -4.856038502038 -0.182001220317 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 -7.297804930839 -2.979802825197 -0.595341017363 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 -7.867453099045 1.678825666491 -0.335522571353 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 S15 Shell 15 SPD 6 bf 39 - 47 3.944676776620 -0.614246328311 -0.893855385397 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 O16 Shell 16 SP 6 bf 48 - 51 2.680193194082 2.289049622221 -1.095553414464 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 O17 Shell 17 SP 6 bf 52 - 55 5.966778225101 -0.614431662940 0.996757029045 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.442370251827 5.046855625878 0.179801965633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.832885012129 -2.533563534969 2.719174369030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1037706736 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) = -0.789677163006E-01 A.U. after 22 cycles NFock= 21 Conv=0.34D-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 -- -1.16079 -1.11127 -1.07102 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.86999 -0.80695 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00415 -0.00127 0.01080 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08390 0.11190 0.12389 0.13386 0.15746 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17405 0.17638 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19954 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16079 -1.11127 -1.07102 -1.00382 -0.98288 1 1 C 1S 0.16107 0.18122 0.35696 -0.09939 -0.26651 2 1PX 0.04583 -0.04940 0.10916 -0.02865 0.18794 3 1PY -0.07156 -0.05003 -0.06429 -0.03241 0.00294 4 1PZ -0.03867 -0.02535 -0.10943 0.04079 -0.06856 5 2 C 1S 0.13605 0.38622 0.06594 -0.01057 -0.39828 6 1PX 0.04638 -0.06539 0.14804 0.11089 -0.00915 7 1PY -0.02673 -0.06335 0.06625 -0.16875 -0.10192 8 1PZ -0.00315 -0.01562 0.00183 0.01145 -0.01944 9 3 C 1S 0.15793 0.36643 -0.05454 0.40559 -0.04524 10 1PX 0.04853 -0.09674 0.08983 0.10189 -0.07735 11 1PY 0.02178 0.06037 0.05203 -0.11161 -0.16554 12 1PZ 0.00246 -0.00853 0.00770 0.01289 -0.02784 13 4 C 1S 0.23179 0.08738 -0.01225 0.44151 -0.02770 14 1PX 0.04991 -0.09981 -0.01375 -0.11242 0.00167 15 1PY 0.07259 0.02402 0.02892 0.01413 -0.02589 16 1PZ -0.02518 -0.00378 -0.00258 -0.01309 -0.01613 17 5 H 1S 0.01368 0.09939 -0.02198 -0.12622 -0.12390 18 6 H 1S 0.07069 0.06277 0.13003 -0.02908 -0.11223 19 7 C 1S 0.04604 0.33287 -0.11013 -0.30107 -0.25343 20 1PX 0.02292 0.03502 0.06220 0.06716 -0.15207 21 1PY -0.01832 -0.11932 0.06340 0.03184 -0.03078 22 1PZ 0.00045 -0.00342 0.00728 0.01175 -0.02352 23 8 C 1S 0.05804 0.32376 -0.18370 0.18928 0.29228 24 1PX 0.02540 -0.00044 0.03880 0.16876 -0.10619 25 1PY 0.02354 0.12507 -0.04908 -0.00475 0.00591 26 1PZ 0.00425 0.00906 -0.00015 0.02320 -0.01416 27 9 H 1S 0.07883 0.03205 -0.02007 0.19531 0.00359 28 10 C 1S 0.02877 0.30689 -0.21962 -0.15105 0.36055 29 1PX 0.01697 0.09891 -0.04661 0.06037 0.04437 30 1PY 0.00711 0.06945 -0.03945 -0.11446 -0.02425 31 1PZ 0.00254 0.01733 -0.00894 0.00023 0.00383 32 11 C 1S 0.02682 0.30631 -0.20269 -0.33287 0.12021 33 1PX 0.01671 0.11472 -0.04474 -0.04999 -0.05326 34 1PY -0.00480 -0.04464 0.04221 -0.01897 -0.15162 35 1PZ 0.00145 0.01057 -0.00321 -0.00641 -0.01721 36 12 H 1S 0.01994 0.09406 -0.05958 0.10087 0.12476 37 13 H 1S 0.00603 0.08673 -0.07204 -0.05853 0.15378 38 14 H 1S 0.00538 0.08613 -0.06565 -0.13328 0.04942 39 15 S 1S 0.57418 -0.15237 -0.08834 0.02189 0.06610 40 1PX 0.05126 -0.11363 -0.18561 -0.14054 -0.07117 41 1PY 0.06732 0.00457 0.12774 -0.09947 0.12190 42 1PZ 0.23579 -0.07902 -0.09884 -0.00696 -0.05453 43 1D 0 -0.00363 -0.00592 -0.01744 -0.00589 -0.01521 44 1D+1 0.04780 -0.02848 -0.03677 -0.02838 -0.00843 45 1D-1 -0.00690 0.00252 0.00420 -0.00691 -0.00313 46 1D+2 0.02412 -0.01125 -0.02689 -0.00095 -0.02387 47 1D-2 -0.00737 0.00013 -0.01541 0.01637 -0.01550 48 16 O 1S 0.32445 0.07931 0.59713 -0.20647 0.41886 49 1PX -0.00069 -0.07355 -0.13744 0.01272 0.07841 50 1PY -0.12125 0.02225 -0.00708 -0.02891 -0.08757 51 1PZ 0.09591 0.03313 0.14163 -0.03830 -0.01343 52 17 O 1S 0.47039 -0.24422 -0.33609 -0.18689 -0.13307 53 1PX -0.21762 0.08181 0.08822 0.02085 0.01674 54 1PY 0.00873 0.00107 0.02105 -0.02019 0.02143 55 1PZ -0.16656 0.07858 0.09283 0.04591 0.01482 56 18 H 1S 0.04340 0.06851 0.13031 -0.06313 -0.12687 57 19 H 1S 0.09755 0.02879 -0.01009 0.17639 -0.02076 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.86999 -0.80695 -0.78788 -0.71638 1 1 C 1S 0.31062 0.33304 -0.01344 0.07120 0.21296 2 1PX 0.00167 0.02239 -0.18105 -0.04620 0.06383 3 1PY 0.03847 0.07009 -0.11179 0.11497 0.06736 4 1PZ 0.00349 0.05452 0.10448 0.03125 0.19307 5 2 C 1S 0.05684 -0.17357 0.25406 -0.09578 -0.17863 6 1PX 0.13361 0.18460 0.06783 -0.15518 0.13890 7 1PY 0.02209 0.13597 -0.00437 0.31347 -0.07403 8 1PZ 0.01785 0.03737 0.02037 -0.00035 0.03977 9 3 C 1S 0.03793 -0.19603 -0.10104 -0.27451 0.12798 10 1PX -0.16196 0.19741 0.00137 -0.07481 -0.12840 11 1PY -0.00841 -0.07641 0.25837 -0.21583 -0.11420 12 1PZ -0.01756 0.03064 -0.00458 -0.03355 -0.04557 13 4 C 1S -0.28662 0.31377 -0.14189 0.07436 -0.24166 14 1PX -0.05835 0.08874 0.14999 0.15345 -0.05047 15 1PY -0.01343 -0.04477 0.14049 -0.10888 0.12971 16 1PZ 0.02107 0.02317 -0.06144 -0.02975 -0.11063 17 5 H 1S -0.12455 -0.03924 -0.11009 0.23381 -0.02788 18 6 H 1S 0.13601 0.17824 0.01077 0.03742 0.21809 19 7 C 1S -0.28707 -0.14592 -0.15211 0.30058 -0.08861 20 1PX 0.13724 -0.12523 0.20305 0.07332 -0.25779 21 1PY 0.02351 0.02721 -0.04602 0.17442 -0.01070 22 1PZ 0.01765 -0.01254 0.02569 0.01944 -0.02301 23 8 C 1S 0.32377 -0.12596 -0.09574 0.30196 0.15648 24 1PX -0.07463 -0.14313 -0.21458 -0.09923 0.21977 25 1PY -0.00019 -0.05845 0.04716 -0.17906 0.00716 26 1PZ -0.00822 -0.02000 -0.03028 -0.02774 0.02228 27 9 H 1S -0.12404 0.16196 -0.12588 0.10693 -0.16382 28 10 C 1S 0.17647 0.28038 0.23760 -0.01770 -0.21940 29 1PX 0.10662 -0.14615 -0.04389 0.16233 0.08426 30 1PY -0.16706 0.07091 -0.06208 -0.24048 0.11828 31 1PZ 0.00230 -0.01266 -0.01121 0.00259 0.01727 32 11 C 1S -0.28162 0.24816 -0.14377 -0.21370 0.20144 33 1PX -0.03770 -0.12611 -0.02566 0.12827 -0.07095 34 1PY -0.14872 -0.12457 -0.20589 0.14105 0.16123 35 1PZ -0.01415 -0.02345 -0.01596 0.02448 0.00484 36 12 H 1S 0.14140 -0.02959 -0.08526 0.23675 0.08005 37 13 H 1S 0.08700 0.16954 0.14885 0.00047 -0.18705 38 14 H 1S -0.13969 0.15057 -0.09776 -0.13283 0.17183 39 15 S 1S -0.20951 0.00604 0.35364 0.19710 0.25813 40 1PX 0.19601 -0.07567 -0.12616 -0.06256 0.00122 41 1PY -0.01409 -0.17741 0.06906 -0.03571 0.08581 42 1PZ 0.04186 0.06668 -0.04773 -0.01068 -0.03126 43 1D 0 0.01994 0.00822 -0.01537 -0.00485 -0.00505 44 1D+1 0.03285 -0.02205 -0.01752 -0.01247 0.00231 45 1D-1 0.01440 -0.00148 -0.00643 -0.00708 0.01452 46 1D+2 0.02437 0.01441 -0.01969 -0.01309 -0.00417 47 1D-2 -0.00107 0.02689 -0.01248 0.00623 -0.01045 48 16 O 1S -0.08175 -0.24093 -0.18906 -0.03724 -0.21661 49 1PX -0.12562 -0.14565 0.12036 0.04665 0.07212 50 1PY 0.17253 0.12117 -0.27937 -0.04161 -0.12828 51 1PZ 0.09067 0.11307 -0.06062 -0.01232 0.11149 52 17 O 1S 0.31398 -0.07827 -0.33250 -0.20461 -0.23217 53 1PX 0.00812 -0.01853 -0.07707 -0.05535 -0.09311 54 1PY 0.00211 -0.04316 0.02071 -0.01350 0.04743 55 1PZ -0.02551 0.02752 -0.05329 -0.03209 -0.10495 56 18 H 1S 0.15130 0.17107 -0.06171 0.10104 0.10232 57 19 H 1S -0.11914 0.16352 -0.08566 0.03902 -0.18522 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60931 -0.58625 -0.56340 1 1 C 1S 0.00239 0.08374 0.02753 -0.03050 -0.05798 2 1PX 0.21334 0.03256 -0.23617 0.20237 0.06805 3 1PY 0.12237 0.17654 0.25055 0.23508 0.01951 4 1PZ -0.13519 0.39206 -0.15919 -0.00559 0.00521 5 2 C 1S -0.06882 -0.06141 0.07102 -0.17186 0.13838 6 1PX -0.17982 -0.16738 -0.08910 -0.11998 -0.11041 7 1PY -0.12338 0.05288 0.20598 -0.14753 -0.10537 8 1PZ -0.07949 0.15596 -0.08163 -0.02470 0.11192 9 3 C 1S -0.06733 -0.02079 0.04978 0.24097 -0.01284 10 1PX -0.20582 -0.05655 -0.10256 0.10641 -0.13925 11 1PY 0.07929 -0.11062 -0.20061 -0.03972 0.13048 12 1PZ -0.06004 0.13027 -0.11334 0.00716 0.19613 13 4 C 1S 0.01434 0.08397 -0.02401 -0.02309 -0.03709 14 1PX 0.26352 -0.07535 -0.06578 -0.20339 0.10592 15 1PY -0.06077 -0.14489 -0.19854 0.21134 -0.04799 16 1PZ -0.03797 0.21921 -0.19930 -0.06070 0.40016 17 5 H 1S -0.18515 -0.07764 -0.06597 0.28372 -0.07213 18 6 H 1S -0.02887 0.28759 -0.14922 0.02976 -0.00497 19 7 C 1S -0.03857 -0.00074 -0.09828 0.15339 -0.04267 20 1PX 0.01330 0.08714 0.26101 -0.02149 0.09921 21 1PY -0.25879 -0.11429 -0.00218 0.28914 -0.06185 22 1PZ -0.03405 0.07931 -0.00705 0.01127 0.08544 23 8 C 1S -0.02851 -0.07727 -0.02624 -0.15237 0.04473 24 1PX -0.04228 0.01748 0.28550 0.02470 0.05353 25 1PY 0.25420 0.16378 0.03815 0.20103 -0.19310 26 1PZ -0.00355 0.07819 -0.00024 0.01497 0.10872 27 9 H 1S 0.05372 0.07327 0.15083 -0.14485 -0.06987 28 10 C 1S -0.04385 0.03944 -0.01461 0.16541 -0.07919 29 1PX 0.23811 0.04763 -0.18845 -0.20296 -0.16009 30 1PY 0.16291 0.14708 0.20907 -0.15622 -0.11259 31 1PZ 0.03357 0.05032 -0.02946 -0.03822 0.04213 32 11 C 1S -0.03647 -0.03900 0.04942 -0.17762 0.03590 33 1PX 0.26430 0.14694 -0.19841 0.03467 -0.24583 34 1PY -0.10018 -0.17455 -0.21493 -0.02999 0.10481 35 1PZ 0.01698 0.04376 -0.05873 -0.00101 0.03502 36 12 H 1S -0.17753 -0.14508 -0.01194 -0.21920 0.15867 37 13 H 1S -0.20945 -0.06866 0.01249 0.26459 0.09130 38 14 H 1S -0.19990 -0.15682 0.09213 -0.12175 0.20461 39 15 S 1S 0.12215 -0.09815 0.13231 0.07333 0.00079 40 1PX -0.00112 0.06205 0.11116 0.08899 0.24292 41 1PY -0.25236 0.25728 -0.04085 -0.02583 -0.03171 42 1PZ 0.08254 -0.03887 -0.14318 0.02336 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H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04884 43 1D 0 0.00000 0.00000 0.08570 44 1D+1 0.00000 0.00000 0.00000 0.07034 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03364 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06081 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86895 49 1PX 0.00000 0.00000 0.00000 1.59193 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50866 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58924 52 17 O 1S 0.00000 1.88503 53 1PX 0.00000 0.00000 1.49445 54 1PY 0.00000 0.00000 0.00000 1.70007 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62401 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84542 57 19 H 1S 0.00000 0.79085 Gross orbital populations: 1 1 1 C 1S 1.09788 2 1PX 0.88607 3 1PY 1.04868 4 1PZ 0.98812 5 2 C 1S 1.10261 6 1PX 0.97785 7 1PY 0.98108 8 1PZ 1.03894 9 3 C 1S 1.07994 10 1PX 0.91871 11 1PY 0.94567 12 1PZ 0.96001 13 4 C 1S 1.13562 14 1PX 1.09590 15 1PY 1.17204 16 1PZ 1.20834 17 5 H 1S 0.85110 18 6 H 1S 0.86160 19 7 C 1S 1.10611 20 1PX 0.96974 21 1PY 1.06337 22 1PZ 0.98584 23 8 C 1S 1.10881 24 1PX 0.98438 25 1PY 1.07203 26 1PZ 1.04230 27 9 H 1S 0.81138 28 10 C 1S 1.10525 29 1PX 1.02444 30 1PY 1.00301 31 1PZ 0.97848 32 11 C 1S 1.10530 33 1PX 1.05164 34 1PY 0.99161 35 1PZ 1.01818 36 12 H 1S 0.84642 37 13 H 1S 0.85412 38 14 H 1S 0.84914 39 15 S 1S 1.83801 40 1PX 0.77487 41 1PY 0.76270 42 1PZ 1.04884 43 1D 0 0.08570 44 1D+1 0.07034 45 1D-1 0.03364 46 1D+2 0.06081 47 1D-2 0.10477 48 16 O 1S 1.86895 49 1PX 1.59193 50 1PY 1.50866 51 1PZ 1.58924 52 17 O 1S 1.88503 53 1PX 1.49445 54 1PY 1.70007 55 1PZ 1.62401 56 18 H 1S 0.84542 57 19 H 1S 0.79085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100483 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904326 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611900 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851098 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861599 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125069 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.811377 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111178 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846421 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849143 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779675 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558779 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703558 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790846 Mulliken charges: 1 1 C -0.020754 2 C -0.100483 3 C 0.095674 4 C -0.611900 5 H 0.148902 6 H 0.138401 7 C -0.125069 8 C -0.207518 9 H 0.188623 10 C -0.111178 11 C -0.166730 12 H 0.153579 13 H 0.145876 14 H 0.150857 15 S 1.220325 16 O -0.558779 17 O -0.703558 18 H 0.154578 19 H 0.209154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272225 2 C -0.100483 3 C 0.095674 4 C -0.214122 7 C 0.023833 8 C -0.053939 10 C 0.034698 11 C -0.015873 15 S 1.220325 16 O -0.558779 17 O -0.703558 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9698 Y= -0.9227 Z= -0.8335 Tot= 4.1599 N-N= 3.411037706736D+02 E-N=-6.104247032079D+02 KE=-3.436873048404D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160789 -0.937674 2 O -1.111269 -1.081565 3 O -1.071020 -0.934279 4 O -1.003824 -0.991774 5 O -0.982878 -0.937151 6 O -0.916739 -0.877259 7 O -0.869989 -0.845266 8 O -0.806948 -0.725416 9 O -0.787885 -0.763303 10 O -0.716379 -0.688448 11 O -0.653322 -0.584971 12 O -0.620937 -0.557301 13 O -0.609310 -0.553368 14 O -0.586255 -0.580600 15 O -0.563402 -0.506756 16 O -0.544227 -0.499010 17 O -0.535610 -0.487211 18 O -0.528067 -0.496001 19 O -0.518420 -0.443244 20 O -0.494418 -0.437648 21 O -0.475213 -0.434413 22 O -0.468364 -0.425755 23 O -0.454678 -0.354864 24 O -0.449176 -0.417668 25 O -0.406901 -0.288850 26 O -0.399288 -0.284463 27 O -0.365651 -0.389275 28 O -0.358145 -0.384315 29 O -0.326920 -0.276519 30 V -0.004150 -0.254649 31 V -0.001273 -0.276147 32 V 0.010797 -0.144375 33 V 0.030047 -0.154885 34 V 0.044738 -0.118394 35 V 0.083897 -0.235328 36 V 0.111903 -0.148581 37 V 0.123887 -0.198475 38 V 0.133862 -0.196878 39 V 0.157459 -0.229985 40 V 0.164685 -0.216602 41 V 0.169254 -0.171571 42 V 0.174047 -0.205585 43 V 0.176384 -0.223958 44 V 0.183003 -0.226105 45 V 0.190644 -0.240593 46 V 0.195717 -0.245618 47 V 0.199537 -0.257201 48 V 0.204701 -0.250304 49 V 0.207687 -0.124550 50 V 0.209739 -0.209432 51 V 0.213658 -0.151705 52 V 0.215529 -0.228908 53 V 0.218257 -0.228643 54 V 0.221883 -0.191957 55 V 0.229602 -0.122932 56 V 0.233623 -0.106218 57 V 0.265502 -0.030342 Total kinetic energy from orbitals=-3.436873048404D+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 -0.000022533 0.000054413 0.000016934 2 6 -0.000013590 0.000071342 0.000009511 3 6 -0.000109160 -0.000083254 -0.000018805 4 6 0.000091546 0.000017535 0.000009459 5 1 -0.000014388 -0.000001029 0.000000723 6 1 -0.000000106 -0.000018846 0.000005628 7 6 0.000052620 0.000034108 0.000010156 8 6 0.000102770 -0.000001706 0.000012411 9 1 0.000011397 -0.000013061 -0.000001942 10 6 -0.000068748 0.000067678 0.000001630 11 6 -0.000031960 -0.000075384 -0.000014912 12 1 -0.000013342 -0.000001944 -0.000004420 13 1 0.000009716 -0.000010135 0.000000811 14 1 0.000000882 0.000013905 0.000002431 15 16 -0.000048454 -0.000018154 -0.000015005 16 8 0.000025742 -0.000008990 -0.000028090 17 8 0.000034215 -0.000008463 0.000032072 18 1 -0.000000101 -0.000017394 -0.000006101 19 1 -0.000006504 -0.000000620 -0.000012491 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109160 RMS 0.000036714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073768 RMS 0.000017109 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 --- 0.00760 0.01292 0.01452 0.01658 0.02070 Eigenvalues --- 0.02087 0.02104 0.02116 0.02117 0.02121 Eigenvalues --- 0.02131 0.04192 0.06391 0.06634 0.06838 Eigenvalues --- 0.07369 0.10185 0.11234 0.11495 0.11785 Eigenvalues --- 0.14900 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19199 0.21999 0.22229 0.22754 0.23270 Eigenvalues --- 0.23885 0.24636 0.31327 0.32289 0.32727 Eigenvalues --- 0.32916 0.32978 0.33042 0.34870 0.34897 Eigenvalues --- 0.34995 0.35002 0.36789 0.38974 0.40378 Eigenvalues --- 0.41495 0.44321 0.45269 0.45852 0.46205 Eigenvalues --- 0.89581 RFO step: Lambda=-9.23106337D-08 EMin= 7.59553551D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011337 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83886 0.00001 0.00000 0.00003 0.00003 2.83889 R2 2.09199 0.00001 0.00000 0.00002 0.00002 2.09201 R3 2.70742 0.00004 0.00000 0.00011 0.00011 2.70753 R4 2.09534 -0.00002 0.00000 -0.00005 -0.00005 2.09529 R5 2.66144 0.00007 0.00000 0.00017 0.00017 2.66161 R6 2.64740 0.00000 0.00000 0.00000 0.00000 2.64739 R7 2.80338 0.00007 0.00000 0.00022 0.00022 2.80360 R8 2.65623 -0.00004 0.00000 -0.00009 -0.00009 2.65613 R9 2.08978 0.00001 0.00000 0.00004 0.00004 2.08982 R10 3.48009 -0.00003 0.00000 -0.00015 -0.00015 3.47995 R11 2.10318 -0.00001 0.00000 -0.00004 -0.00004 2.10314 R12 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R13 2.63796 0.00005 0.00000 0.00010 0.00010 2.63806 R14 2.63692 0.00006 0.00000 0.00013 0.00013 2.63705 R15 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R16 2.64497 -0.00003 0.00000 -0.00007 -0.00007 2.64491 R17 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R18 2.05683 0.00000 0.00000 0.00001 0.00001 2.05684 R19 3.17313 0.00001 0.00000 0.00002 0.00002 3.17315 R20 2.76827 0.00005 0.00000 0.00005 0.00005 2.76832 A1 1.96492 -0.00001 0.00000 -0.00012 -0.00012 1.96480 A2 1.90104 0.00001 0.00000 0.00003 0.00003 1.90107 A3 1.97788 0.00000 0.00000 0.00001 0.00001 1.97789 A4 1.91537 -0.00001 0.00000 -0.00006 -0.00006 1.91531 A5 1.90196 0.00001 0.00000 0.00014 0.00014 1.90210 A6 1.79471 0.00000 0.00000 0.00000 0.00000 1.79471 A7 2.08063 -0.00001 0.00000 -0.00001 -0.00001 2.08062 A8 2.10673 0.00001 0.00000 0.00003 0.00003 2.10676 A9 2.09515 -0.00001 0.00000 -0.00002 -0.00002 2.09514 A10 2.10415 -0.00002 0.00000 -0.00009 -0.00009 2.10407 A11 2.08220 0.00000 0.00000 0.00001 0.00001 2.08221 A12 2.09642 0.00002 0.00000 0.00007 0.00007 2.09649 A13 1.96181 0.00000 0.00000 0.00008 0.00008 1.96189 A14 1.98109 0.00001 0.00000 0.00006 0.00006 1.98115 A15 1.91829 0.00000 0.00000 -0.00005 -0.00005 1.91823 A16 1.87183 -0.00001 0.00000 -0.00006 -0.00006 1.87176 A17 1.82838 0.00000 0.00000 -0.00004 -0.00004 1.82834 A18 1.89499 0.00000 0.00000 0.00001 0.00001 1.89500 A19 2.09311 0.00002 0.00000 0.00010 0.00010 2.09321 A20 2.09845 -0.00001 0.00000 -0.00002 -0.00002 2.09843 A21 2.09162 -0.00001 0.00000 -0.00008 -0.00008 2.09154 A22 2.09963 0.00000 0.00000 -0.00001 -0.00001 2.09962 A23 2.09342 0.00002 0.00000 0.00010 0.00010 2.09352 A24 2.09010 -0.00001 0.00000 -0.00008 -0.00008 2.09001 A25 2.09814 0.00000 0.00000 0.00002 0.00002 2.09816 A26 2.09248 -0.00002 0.00000 -0.00010 -0.00010 2.09239 A27 2.09256 0.00001 0.00000 0.00008 0.00008 2.09264 A28 2.09263 0.00000 0.00000 0.00002 0.00002 2.09264 A29 2.09548 -0.00002 0.00000 -0.00009 -0.00009 2.09538 A30 2.09506 0.00001 0.00000 0.00008 0.00008 2.09514 A31 1.77650 0.00001 0.00000 0.00001 0.00001 1.77651 A32 1.80193 -0.00001 0.00000 -0.00003 -0.00003 1.80190 A33 1.91193 0.00000 0.00000 0.00008 0.00008 1.91201 A34 2.08412 0.00000 0.00000 0.00002 0.00002 2.08414 D1 -1.28856 0.00000 0.00000 0.00002 0.00002 -1.28854 D2 1.89233 0.00000 0.00000 -0.00003 -0.00003 1.89230 D3 0.84002 -0.00001 0.00000 -0.00011 -0.00011 0.83990 D4 -2.26228 -0.00001 0.00000 -0.00016 -0.00016 -2.26244 D5 2.82606 -0.00001 0.00000 -0.00009 -0.00009 2.82598 D6 -0.27623 0.00000 0.00000 -0.00013 -0.00013 -0.27637 D7 -1.10367 0.00000 0.00000 0.00001 0.00001 -1.10366 D8 1.05467 -0.00002 0.00000 -0.00016 -0.00016 1.05451 D9 3.07664 0.00000 0.00000 -0.00002 -0.00002 3.07662 D10 0.08451 0.00000 0.00000 0.00009 0.00009 0.08459 D11 -3.08813 0.00000 0.00000 -0.00001 -0.00001 -3.08814 D12 -3.09612 0.00000 0.00000 0.00014 0.00014 -3.09598 D13 0.01443 0.00000 0.00000 0.00004 0.00004 0.01447 D14 -0.03679 0.00000 0.00000 -0.00003 -0.00003 -0.03683 D15 3.10255 0.00000 0.00000 0.00001 0.00001 3.10256 D16 -3.13876 0.00000 0.00000 -0.00008 -0.00008 -3.13884 D17 0.00058 0.00000 0.00000 -0.00004 -0.00004 0.00055 D18 -2.83583 0.00000 0.00000 -0.00010 -0.00010 -2.83593 D19 -0.70754 0.00000 0.00000 -0.00007 -0.00007 -0.70762 D20 1.41832 0.00000 0.00000 -0.00006 -0.00006 1.41826 D21 0.33706 0.00000 0.00000 0.00000 0.00000 0.33705 D22 2.46534 0.00000 0.00000 0.00002 0.00002 2.46536 D23 -1.69198 0.00000 0.00000 0.00003 0.00003 -1.69195 D24 -0.01688 0.00000 0.00000 -0.00006 -0.00006 -0.01693 D25 3.13345 0.00000 0.00000 -0.00003 -0.00003 3.13341 D26 3.09381 0.00000 0.00000 -0.00015 -0.00015 3.09366 D27 -0.03905 0.00000 0.00000 -0.00013 -0.00013 -0.03918 D28 0.41546 0.00000 0.00000 0.00003 0.00003 0.41549 D29 2.39799 0.00000 0.00000 0.00011 0.00011 2.39810 D30 2.59305 0.00001 0.00000 0.00013 0.00013 2.59318 D31 -1.70760 0.00001 0.00000 0.00021 0.00021 -1.70739 D32 -1.72334 0.00000 0.00000 0.00005 0.00005 -1.72328 D33 0.25920 0.00000 0.00000 0.00013 0.00013 0.25933 D34 -0.01330 0.00000 0.00000 0.00004 0.00004 -0.01325 D35 3.13427 0.00000 0.00000 -0.00004 -0.00004 3.13423 D36 3.12605 0.00000 0.00000 0.00009 0.00009 3.12614 D37 -0.00957 0.00000 0.00000 0.00001 0.00001 -0.00956 D38 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D39 -3.13579 0.00000 0.00000 0.00003 0.00003 -3.13576 D40 3.13718 0.00000 0.00000 0.00004 0.00004 3.13722 D41 -0.00292 0.00000 0.00000 0.00001 0.00001 -0.00290 D42 0.01088 0.00000 0.00000 -0.00006 -0.00006 0.01082 D43 -3.13669 0.00000 0.00000 0.00003 0.00003 -3.13666 D44 -3.13221 0.00000 0.00000 -0.00003 -0.00003 -3.13224 D45 0.00340 0.00000 0.00000 0.00006 0.00006 0.00345 D46 0.46585 0.00000 0.00000 0.00000 0.00000 0.46585 D47 -1.43320 0.00000 0.00000 0.00000 0.00000 -1.43321 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000496 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-4.615510D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.107 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4327 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1088 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4084 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4835 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.4056 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1059 -DE/DX = 0.0 ! ! R10 R(4,15) 1.8416 -DE/DX = 0.0 ! ! R11 R(4,19) 1.113 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3959 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3954 -DE/DX = 0.0001 ! ! R15 R(8,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3997 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5817 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.9214 -DE/DX = 0.0 ! ! A3 A(2,1,18) 113.3242 -DE/DX = 0.0 ! ! A4 A(6,1,16) 109.7427 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.9743 -DE/DX = 0.0 ! ! A6 A(16,1,18) 102.8291 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2114 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7068 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0434 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5591 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.301 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1159 -DE/DX = 0.0 ! ! A13 A(3,4,9) 112.4035 -DE/DX = 0.0 ! ! A14 A(3,4,15) 113.5083 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.9097 -DE/DX = 0.0 ! ! A16 A(9,4,15) 107.2479 -DE/DX = 0.0 ! ! A17 A(9,4,19) 104.7585 -DE/DX = 0.0 ! ! A18 A(15,4,19) 108.5748 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9265 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2321 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.8413 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.3 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.9443 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7538 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.2148 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.8905 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.8946 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.8987 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.062 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0384 -DE/DX = 0.0 ! ! A31 A(4,15,16) 101.786 -DE/DX = 0.0 ! ! A32 A(4,15,17) 103.2428 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5457 -DE/DX = 0.0 ! ! A34 A(1,16,15) 119.4113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -73.8292 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 108.4225 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 48.1294 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -129.619 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 161.9214 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -15.8269 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -63.2355 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 60.4279 -DE/DX = 0.0 ! ! D9 D(18,1,16,15) 176.2784 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 4.8419 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -176.9367 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -177.3946 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.8269 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -2.108 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 177.7631 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.8377 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.0334 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -162.4812 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -40.5393 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 81.2638 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 19.3118 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 141.2537 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -96.9432 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.9671 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.5333 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 177.2623 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -2.2372 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 23.8038 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) 137.3948 -DE/DX = 0.0 ! ! D30 D(9,4,15,16) 148.5709 -DE/DX = 0.0 ! ! D31 D(9,4,15,17) -97.8381 -DE/DX = 0.0 ! ! D32 D(19,4,15,16) -98.74 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) 14.851 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.762 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.5807 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.1093 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.5481 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.2464 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.6676 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.7469 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.167 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.6234 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.7192 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.4627 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.1948 -DE/DX = 0.0 ! ! D46 D(4,15,16,1) 26.6914 -DE/DX = 0.0 ! ! D47 D(17,15,16,1) -82.1166 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110818 1.174142 0.000000 2 6 0 -3.316740 0.290755 -0.148852 3 6 0 -3.142730 -1.105540 -0.208814 4 6 0 -1.799976 -1.707103 -0.019437 5 1 0 -4.729738 1.924560 -0.230778 6 1 0 -1.683833 1.142153 1.020873 7 6 0 -4.597640 0.843991 -0.274799 8 6 0 -4.262550 -1.930178 -0.413099 9 1 0 -1.748239 -2.747699 -0.390141 10 6 0 -5.535440 -1.371532 -0.534748 11 6 0 -5.706003 0.015647 -0.459321 12 1 0 -4.139066 -3.010086 -0.468775 13 1 0 -6.399297 -2.017225 -0.687505 14 1 0 -6.700742 0.448015 -0.550015 15 16 0 -0.450032 -0.765426 -0.845472 16 8 0 -1.119168 0.770932 -0.952206 17 8 0 0.620018 -0.765524 0.154997 18 1 0 -2.303373 2.230300 -0.277317 19 1 0 -1.567544 -1.781085 1.066461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502257 0.000000 3 C 2.511055 1.408373 0.000000 4 C 2.898029 2.511724 1.483486 0.000000 5 H 2.734068 2.161618 3.420611 4.670883 0.000000 6 H 1.107033 2.181633 2.948327 3.035456 3.384720 7 C 2.523648 1.400942 2.433472 3.794761 1.089503 8 C 3.799658 2.428359 1.405616 2.503798 3.887224 9 H 3.957842 3.427918 2.161983 1.105865 5.544794 10 C 4.300517 2.799061 2.429413 3.785742 3.406725 11 C 3.805055 2.425006 2.808947 4.291668 2.156218 12 H 4.673468 3.416741 2.165078 2.714961 4.975567 13 H 5.389670 3.888326 3.415486 4.657923 4.305078 14 H 4.679442 3.411324 3.897358 5.379921 2.483335 15 S 2.689788 3.133498 2.787765 1.841586 5.092127 16 O 1.432705 2.388571 2.858073 2.733901 3.858436 17 O 3.353177 4.087311 3.795556 2.602570 6.000439 18 H 1.108807 2.192088 3.440500 3.977820 2.445995 19 H 3.188393 2.971396 2.136328 1.112957 5.041240 6 7 8 9 10 6 H 0.000000 7 C 3.202802 0.000000 8 C 4.259727 2.797754 0.000000 9 H 4.138364 4.586134 2.643979 0.000000 10 C 4.855249 2.419831 1.395397 4.032076 0.000000 11 C 4.431460 1.395948 2.423206 4.827501 1.399659 12 H 5.048595 3.886107 1.088370 2.406467 2.153851 13 H 5.927548 3.406296 2.156053 4.717453 1.089267 14 H 5.302725 2.157679 3.408714 5.896222 2.160767 15 S 2.940130 4.485370 4.009849 2.412897 5.130818 16 O 2.085592 3.544571 4.179412 3.618344 4.926244 17 O 3.113953 5.477154 5.051596 3.136054 6.223557 18 H 1.803660 2.680582 4.600694 5.010127 4.846207 19 H 2.925905 4.227468 3.078049 1.757465 4.298349 11 12 13 14 15 11 C 0.000000 12 H 3.407410 0.000000 13 H 2.159929 2.478358 0.000000 14 H 1.088427 4.304329 2.487404 0.000000 15 S 5.327703 4.334671 6.081588 6.374254 0.000000 16 O 4.674660 4.863084 5.976926 5.605355 1.679146 17 O 6.403605 5.298682 7.179648 7.454076 1.464905 18 H 4.063952 5.555904 5.914923 4.752658 3.568199 19 H 4.762678 3.237301 5.145677 5.825084 2.436367 16 17 18 19 16 O 0.000000 17 O 2.571257 0.000000 18 H 1.996890 4.208096 0.000000 19 H 3.284638 2.578286 4.293995 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 0.426647 1.614523 0.372464 2 6 0 -0.779275 0.731136 0.223612 3 6 0 -0.605265 -0.665159 0.163650 4 6 0 0.737489 -1.266722 0.353027 5 1 0 -2.192273 2.364941 0.141686 6 1 0 0.853632 1.582534 1.393337 7 6 0 -2.060175 1.284372 0.097665 8 6 0 -1.725085 -1.489797 -0.040635 9 1 0 0.789226 -2.307318 -0.017677 10 6 0 -2.997975 -0.931151 -0.162284 11 6 0 -3.168538 0.456028 -0.086857 12 1 0 -1.601601 -2.569705 -0.096311 13 1 0 -3.861832 -1.576844 -0.315041 14 1 0 -4.163277 0.888396 -0.177551 15 16 0 2.087433 -0.325045 -0.473008 16 8 0 1.418297 1.211313 -0.579742 17 8 0 3.157483 -0.325143 0.527461 18 1 0 0.234092 2.670681 0.095147 19 1 0 0.969921 -1.340704 1.438925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254730 0.6886042 0.5673321 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8O2S1|AF2115|15-Dec-20 17|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-2.11081783,1.17414246,0.|C,-3.3 1673983,0.29075546,-0.148852|C,-3.14272983,-1.10553954,-0.208814|C,-1. 79997583,-1.70710254,-0.019437|H,-4.72973783,1.92456046,-0.230778|H,-1 .68383283,1.14215346,1.020873|C,-4.59763983,0.84399146,-0.274799|C,-4. 26254983,-1.93017754,-0.413099|H,-1.74823883,-2.74769854,-0.390141|C,- 5.53543983,-1.37153154,-0.534748|C,-5.70600283,0.01564746,-0.459321|H, -4.13906583,-3.01008554,-0.468775|H,-6.39929683,-2.01722454,-0.687505| H,-6.70074183,0.44801546,-0.550015|S,-0.45003183,-0.76542554,-0.845472 |O,-1.11916783,0.77093246,-0.952206|O,0.62001817,-0.76552354,0.154997| H,-2.30337283,2.23030046,-0.277317|H,-1.56754383,-1.78108454,1.066461| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0789677|RMSD=3.436e-009|RMSF =3.671e-005|Dipole=-1.5618224,-0.3630224,-0.3279396|PG=C01 [X(C8H8O2S1 )]||@ O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') 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 Fri Dec 15 16:48:18 2017. 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\af2115\Yr_3_TS_lab\Temp\EXOTRY2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.11081783,1.17414246,0. C,0,-3.31673983,0.29075546,-0.148852 C,0,-3.14272983,-1.10553954,-0.208814 C,0,-1.79997583,-1.70710254,-0.019437 H,0,-4.72973783,1.92456046,-0.230778 H,0,-1.68383283,1.14215346,1.020873 C,0,-4.59763983,0.84399146,-0.274799 C,0,-4.26254983,-1.93017754,-0.413099 H,0,-1.74823883,-2.74769854,-0.390141 C,0,-5.53543983,-1.37153154,-0.534748 C,0,-5.70600283,0.01564746,-0.459321 H,0,-4.13906583,-3.01008554,-0.468775 H,0,-6.39929683,-2.01722454,-0.687505 H,0,-6.70074183,0.44801546,-0.550015 S,0,-0.45003183,-0.76542554,-0.845472 O,0,-1.11916783,0.77093246,-0.952206 O,0,0.62001817,-0.76552354,0.154997 H,0,-2.30337283,2.23030046,-0.277317 H,0,-1.56754383,-1.78108454,1.066461 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.107 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.4327 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.1088 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4084 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4009 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4835 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4056 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1059 calculate D2E/DX2 analytically ! ! R10 R(4,15) 1.8416 calculate D2E/DX2 analytically ! ! R11 R(4,19) 1.113 calculate D2E/DX2 analytically ! ! R12 R(5,7) 1.0895 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3959 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3954 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0884 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.3997 calculate D2E/DX2 analytically ! ! R17 R(10,13) 1.0893 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.0884 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5817 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 108.9214 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 113.3242 calculate D2E/DX2 analytically ! ! A4 A(6,1,16) 109.7427 calculate D2E/DX2 analytically ! ! A5 A(6,1,18) 108.9743 calculate D2E/DX2 analytically ! ! A6 A(16,1,18) 102.8291 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.2114 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.7068 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 120.0434 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.5591 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 119.301 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 120.1159 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 112.4035 calculate D2E/DX2 analytically ! ! A14 A(3,4,15) 113.5083 calculate D2E/DX2 analytically ! ! A15 A(3,4,19) 109.9097 calculate D2E/DX2 analytically ! ! A16 A(9,4,15) 107.2479 calculate D2E/DX2 analytically ! ! A17 A(9,4,19) 104.7585 calculate D2E/DX2 analytically ! ! A18 A(15,4,19) 108.5748 calculate D2E/DX2 analytically ! ! A19 A(2,7,5) 119.9265 calculate D2E/DX2 analytically ! ! A20 A(2,7,11) 120.2321 calculate D2E/DX2 analytically ! ! A21 A(5,7,11) 119.8413 calculate D2E/DX2 analytically ! ! A22 A(3,8,10) 120.3 calculate D2E/DX2 analytically ! ! A23 A(3,8,12) 119.9443 calculate D2E/DX2 analytically ! ! A24 A(10,8,12) 119.7538 calculate D2E/DX2 analytically ! ! A25 A(8,10,11) 120.2148 calculate D2E/DX2 analytically ! ! A26 A(8,10,13) 119.8905 calculate D2E/DX2 analytically ! ! A27 A(11,10,13) 119.8946 calculate D2E/DX2 analytically ! ! A28 A(7,11,10) 119.8987 calculate D2E/DX2 analytically ! ! A29 A(7,11,14) 120.062 calculate D2E/DX2 analytically ! ! A30 A(10,11,14) 120.0384 calculate D2E/DX2 analytically ! ! A31 A(4,15,16) 101.786 calculate D2E/DX2 analytically ! ! A32 A(4,15,17) 103.2428 calculate D2E/DX2 analytically ! ! A33 A(16,15,17) 109.5457 calculate D2E/DX2 analytically ! ! A34 A(1,16,15) 119.4113 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -73.8292 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) 108.4225 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) 48.1294 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,7) -129.619 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,3) 161.9214 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,7) -15.8269 calculate D2E/DX2 analytically ! ! D7 D(2,1,16,15) -63.2355 calculate D2E/DX2 analytically ! ! D8 D(6,1,16,15) 60.4279 calculate D2E/DX2 analytically ! ! D9 D(18,1,16,15) 176.2784 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 4.8419 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -176.9367 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,4) -177.3946 calculate D2E/DX2 analytically ! ! D13 D(7,2,3,8) 0.8269 calculate D2E/DX2 analytically ! ! D14 D(1,2,7,5) -2.108 calculate D2E/DX2 analytically ! ! D15 D(1,2,7,11) 177.7631 calculate D2E/DX2 analytically ! ! D16 D(3,2,7,5) -179.8377 calculate D2E/DX2 analytically ! ! D17 D(3,2,7,11) 0.0334 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -162.4812 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,15) -40.5393 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,19) 81.2638 calculate D2E/DX2 analytically ! ! D21 D(8,3,4,9) 19.3118 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,15) 141.2537 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,19) -96.9432 calculate D2E/DX2 analytically ! ! D24 D(2,3,8,10) -0.9671 calculate D2E/DX2 analytically ! ! D25 D(2,3,8,12) 179.5333 calculate D2E/DX2 analytically ! ! D26 D(4,3,8,10) 177.2623 calculate D2E/DX2 analytically ! ! D27 D(4,3,8,12) -2.2372 calculate D2E/DX2 analytically ! ! D28 D(3,4,15,16) 23.8038 calculate D2E/DX2 analytically ! ! D29 D(3,4,15,17) 137.3948 calculate D2E/DX2 analytically ! ! D30 D(9,4,15,16) 148.5709 calculate D2E/DX2 analytically ! ! D31 D(9,4,15,17) -97.8381 calculate D2E/DX2 analytically ! ! D32 D(19,4,15,16) -98.74 calculate D2E/DX2 analytically ! ! D33 D(19,4,15,17) 14.851 calculate D2E/DX2 analytically ! ! D34 D(2,7,11,10) -0.762 calculate D2E/DX2 analytically ! ! D35 D(2,7,11,14) 179.5807 calculate D2E/DX2 analytically ! ! D36 D(5,7,11,10) 179.1093 calculate D2E/DX2 analytically ! ! D37 D(5,7,11,14) -0.5481 calculate D2E/DX2 analytically ! ! D38 D(3,8,10,11) 0.2464 calculate D2E/DX2 analytically ! ! D39 D(3,8,10,13) -179.6676 calculate D2E/DX2 analytically ! ! D40 D(12,8,10,11) 179.7469 calculate D2E/DX2 analytically ! ! D41 D(12,8,10,13) -0.167 calculate D2E/DX2 analytically ! ! D42 D(8,10,11,7) 0.6234 calculate D2E/DX2 analytically ! ! D43 D(8,10,11,14) -179.7192 calculate D2E/DX2 analytically ! ! D44 D(13,10,11,7) -179.4627 calculate D2E/DX2 analytically ! ! D45 D(13,10,11,14) 0.1948 calculate D2E/DX2 analytically ! ! D46 D(4,15,16,1) 26.6914 calculate D2E/DX2 analytically ! ! D47 D(17,15,16,1) -82.1166 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 -2.110818 1.174142 0.000000 2 6 0 -3.316740 0.290755 -0.148852 3 6 0 -3.142730 -1.105540 -0.208814 4 6 0 -1.799976 -1.707103 -0.019437 5 1 0 -4.729738 1.924560 -0.230778 6 1 0 -1.683833 1.142153 1.020873 7 6 0 -4.597640 0.843991 -0.274799 8 6 0 -4.262550 -1.930178 -0.413099 9 1 0 -1.748239 -2.747699 -0.390141 10 6 0 -5.535440 -1.371532 -0.534748 11 6 0 -5.706003 0.015647 -0.459321 12 1 0 -4.139066 -3.010086 -0.468775 13 1 0 -6.399297 -2.017225 -0.687505 14 1 0 -6.700742 0.448015 -0.550015 15 16 0 -0.450032 -0.765426 -0.845472 16 8 0 -1.119168 0.770932 -0.952206 17 8 0 0.620018 -0.765524 0.154997 18 1 0 -2.303373 2.230300 -0.277317 19 1 0 -1.567544 -1.781085 1.066461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502257 0.000000 3 C 2.511055 1.408373 0.000000 4 C 2.898029 2.511724 1.483486 0.000000 5 H 2.734068 2.161618 3.420611 4.670883 0.000000 6 H 1.107033 2.181633 2.948327 3.035456 3.384720 7 C 2.523648 1.400942 2.433472 3.794761 1.089503 8 C 3.799658 2.428359 1.405616 2.503798 3.887224 9 H 3.957842 3.427918 2.161983 1.105865 5.544794 10 C 4.300517 2.799061 2.429413 3.785742 3.406725 11 C 3.805055 2.425006 2.808947 4.291668 2.156218 12 H 4.673468 3.416741 2.165078 2.714961 4.975567 13 H 5.389670 3.888326 3.415486 4.657923 4.305078 14 H 4.679442 3.411324 3.897358 5.379921 2.483335 15 S 2.689788 3.133498 2.787765 1.841586 5.092127 16 O 1.432705 2.388571 2.858073 2.733901 3.858436 17 O 3.353177 4.087311 3.795556 2.602570 6.000439 18 H 1.108807 2.192088 3.440500 3.977820 2.445995 19 H 3.188393 2.971396 2.136328 1.112957 5.041240 6 7 8 9 10 6 H 0.000000 7 C 3.202802 0.000000 8 C 4.259727 2.797754 0.000000 9 H 4.138364 4.586134 2.643979 0.000000 10 C 4.855249 2.419831 1.395397 4.032076 0.000000 11 C 4.431460 1.395948 2.423206 4.827501 1.399659 12 H 5.048595 3.886107 1.088370 2.406467 2.153851 13 H 5.927548 3.406296 2.156053 4.717453 1.089267 14 H 5.302725 2.157679 3.408714 5.896222 2.160767 15 S 2.940130 4.485370 4.009849 2.412897 5.130818 16 O 2.085592 3.544571 4.179412 3.618344 4.926244 17 O 3.113953 5.477154 5.051596 3.136054 6.223557 18 H 1.803660 2.680582 4.600694 5.010127 4.846207 19 H 2.925905 4.227468 3.078049 1.757465 4.298349 11 12 13 14 15 11 C 0.000000 12 H 3.407410 0.000000 13 H 2.159929 2.478358 0.000000 14 H 1.088427 4.304329 2.487404 0.000000 15 S 5.327703 4.334671 6.081588 6.374254 0.000000 16 O 4.674660 4.863084 5.976926 5.605355 1.679146 17 O 6.403605 5.298682 7.179648 7.454076 1.464905 18 H 4.063952 5.555904 5.914923 4.752658 3.568199 19 H 4.762678 3.237301 5.145677 5.825084 2.436367 16 17 18 19 16 O 0.000000 17 O 2.571257 0.000000 18 H 1.996890 4.208096 0.000000 19 H 3.284638 2.578286 4.293995 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 0.426647 1.614523 0.372464 2 6 0 -0.779275 0.731136 0.223612 3 6 0 -0.605265 -0.665159 0.163650 4 6 0 0.737489 -1.266722 0.353027 5 1 0 -2.192273 2.364941 0.141686 6 1 0 0.853632 1.582534 1.393337 7 6 0 -2.060175 1.284372 0.097665 8 6 0 -1.725085 -1.489797 -0.040635 9 1 0 0.789226 -2.307318 -0.017677 10 6 0 -2.997975 -0.931151 -0.162284 11 6 0 -3.168538 0.456028 -0.086857 12 1 0 -1.601601 -2.569705 -0.096311 13 1 0 -3.861832 -1.576844 -0.315041 14 1 0 -4.163277 0.888396 -0.177551 15 16 0 2.087433 -0.325045 -0.473008 16 8 0 1.418297 1.211313 -0.579742 17 8 0 3.157483 -0.325143 0.527461 18 1 0 0.234092 2.670681 0.095147 19 1 0 0.969921 -1.340704 1.438925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254730 0.6886042 0.5673321 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.806246327713 3.051006227365 0.703855147627 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 -1.472616106698 1.381646887445 0.422565633294 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 -1.143785046915 -1.256968286278 0.309253874914 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 1.393652197391 -2.393757785477 0.667124540782 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 H5 Shell 5 S 6 bf 17 - 17 -4.142795137013 4.469091078792 0.267747930131 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 H6 Shell 6 S 6 bf 18 - 18 1.613131036334 2.990555721650 2.633025534084 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 C7 Shell 7 SP 6 bf 19 - 22 -3.893166237170 2.427111583642 0.184560296036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 23 - 26 -3.259938274066 -2.815308117000 -0.076788828142 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 H9 Shell 9 S 6 bf 27 - 27 1.491420820754 -4.360199247293 -0.033404495584 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 -5.665351697498 -1.759620003483 -0.306672122482 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 -5.987668872506 0.861768426356 -0.164135749457 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 -3.026587475044 -4.856038502038 -0.182001220317 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 -7.297804930839 -2.979802825197 -0.595341017363 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 -7.867453099045 1.678825666491 -0.335522571353 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 S15 Shell 15 SPD 6 bf 39 - 47 3.944676776620 -0.614246328311 -0.893855385397 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 O16 Shell 16 SP 6 bf 48 - 51 2.680193194082 2.289049622221 -1.095553414464 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 O17 Shell 17 SP 6 bf 52 - 55 5.966778225101 -0.614431662940 0.996757029045 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 0.442370251827 5.046855625878 0.179801965633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 1.832885012129 -2.533563534969 2.719174369030 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1037706736 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\af2115\Yr_3_TS_lab\Temp\EXOTRY2.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) = -0.789677162982E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-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=2.77D-01 Max=3.09D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.90D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.65D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.84D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.44D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16079 -1.11127 -1.07102 -1.00382 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.86999 -0.80695 -0.78788 -0.71638 Alpha occ. eigenvalues -- -0.65332 -0.62094 -0.60931 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54423 -0.53561 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45468 -0.44918 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00415 -0.00127 0.01080 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08390 0.11190 0.12389 0.13386 0.15746 Alpha virt. eigenvalues -- 0.16469 0.16925 0.17405 0.17638 0.18300 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19954 0.20470 0.20769 Alpha virt. eigenvalues -- 0.20974 0.21366 0.21553 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23362 0.26550 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16079 -1.11127 -1.07102 -1.00382 -0.98288 1 1 C 1S 0.16107 0.18122 0.35696 -0.09939 -0.26651 2 1PX 0.04583 -0.04940 0.10916 -0.02865 0.18794 3 1PY -0.07156 -0.05003 -0.06429 -0.03241 0.00294 4 1PZ -0.03867 -0.02535 -0.10943 0.04079 -0.06856 5 2 C 1S 0.13605 0.38622 0.06594 -0.01057 -0.39828 6 1PX 0.04638 -0.06539 0.14804 0.11089 -0.00915 7 1PY -0.02673 -0.06335 0.06625 -0.16875 -0.10192 8 1PZ -0.00315 -0.01562 0.00183 0.01145 -0.01944 9 3 C 1S 0.15793 0.36643 -0.05454 0.40559 -0.04524 10 1PX 0.04853 -0.09674 0.08983 0.10189 -0.07735 11 1PY 0.02178 0.06037 0.05203 -0.11161 -0.16554 12 1PZ 0.00246 -0.00853 0.00770 0.01289 -0.02784 13 4 C 1S 0.23179 0.08738 -0.01225 0.44151 -0.02770 14 1PX 0.04991 -0.09981 -0.01375 -0.11242 0.00167 15 1PY 0.07259 0.02402 0.02892 0.01413 -0.02589 16 1PZ -0.02518 -0.00378 -0.00258 -0.01309 -0.01613 17 5 H 1S 0.01368 0.09939 -0.02198 -0.12622 -0.12390 18 6 H 1S 0.07069 0.06277 0.13003 -0.02908 -0.11223 19 7 C 1S 0.04604 0.33287 -0.11013 -0.30107 -0.25343 20 1PX 0.02292 0.03502 0.06220 0.06716 -0.15207 21 1PY -0.01832 -0.11932 0.06340 0.03184 -0.03078 22 1PZ 0.00045 -0.00342 0.00728 0.01175 -0.02352 23 8 C 1S 0.05804 0.32376 -0.18370 0.18928 0.29228 24 1PX 0.02540 -0.00044 0.03880 0.16876 -0.10619 25 1PY 0.02354 0.12507 -0.04908 -0.00475 0.00591 26 1PZ 0.00425 0.00906 -0.00015 0.02320 -0.01416 27 9 H 1S 0.07883 0.03205 -0.02007 0.19531 0.00359 28 10 C 1S 0.02877 0.30689 -0.21962 -0.15105 0.36055 29 1PX 0.01697 0.09891 -0.04661 0.06037 0.04437 30 1PY 0.00711 0.06945 -0.03945 -0.11446 -0.02425 31 1PZ 0.00254 0.01733 -0.00894 0.00023 0.00383 32 11 C 1S 0.02682 0.30631 -0.20269 -0.33287 0.12021 33 1PX 0.01671 0.11472 -0.04474 -0.04999 -0.05326 34 1PY -0.00480 -0.04464 0.04221 -0.01897 -0.15162 35 1PZ 0.00145 0.01057 -0.00321 -0.00641 -0.01721 36 12 H 1S 0.01994 0.09406 -0.05958 0.10087 0.12476 37 13 H 1S 0.00603 0.08673 -0.07204 -0.05853 0.15378 38 14 H 1S 0.00538 0.08613 -0.06565 -0.13328 0.04942 39 15 S 1S 0.57418 -0.15237 -0.08834 0.02189 0.06610 40 1PX 0.05126 -0.11363 -0.18561 -0.14054 -0.07117 41 1PY 0.06732 0.00457 0.12774 -0.09947 0.12190 42 1PZ 0.23579 -0.07902 -0.09884 -0.00696 -0.05453 43 1D 0 -0.00363 -0.00592 -0.01744 -0.00589 -0.01521 44 1D+1 0.04780 -0.02848 -0.03677 -0.02838 -0.00843 45 1D-1 -0.00690 0.00252 0.00420 -0.00691 -0.00313 46 1D+2 0.02412 -0.01125 -0.02689 -0.00095 -0.02387 47 1D-2 -0.00737 0.00013 -0.01541 0.01637 -0.01550 48 16 O 1S 0.32445 0.07931 0.59713 -0.20647 0.41886 49 1PX -0.00069 -0.07355 -0.13744 0.01272 0.07841 50 1PY -0.12125 0.02225 -0.00708 -0.02891 -0.08757 51 1PZ 0.09591 0.03313 0.14163 -0.03830 -0.01343 52 17 O 1S 0.47039 -0.24422 -0.33609 -0.18689 -0.13307 53 1PX -0.21762 0.08181 0.08822 0.02085 0.01674 54 1PY 0.00873 0.00107 0.02105 -0.02019 0.02143 55 1PZ -0.16656 0.07858 0.09283 0.04591 0.01482 56 18 H 1S 0.04340 0.06851 0.13031 -0.06313 -0.12687 57 19 H 1S 0.09755 0.02879 -0.01009 0.17639 -0.02076 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.86999 -0.80695 -0.78788 -0.71638 1 1 C 1S 0.31062 0.33304 -0.01344 0.07120 0.21296 2 1PX 0.00167 0.02239 -0.18105 -0.04620 0.06383 3 1PY 0.03847 0.07009 -0.11179 0.11497 0.06736 4 1PZ 0.00349 0.05452 0.10448 0.03125 0.19307 5 2 C 1S 0.05684 -0.17357 0.25406 -0.09578 -0.17863 6 1PX 0.13361 0.18460 0.06783 -0.15518 0.13890 7 1PY 0.02209 0.13597 -0.00437 0.31347 -0.07403 8 1PZ 0.01785 0.03737 0.02037 -0.00035 0.03977 9 3 C 1S 0.03793 -0.19603 -0.10104 -0.27451 0.12798 10 1PX -0.16196 0.19741 0.00137 -0.07481 -0.12840 11 1PY -0.00841 -0.07641 0.25837 -0.21583 -0.11420 12 1PZ -0.01756 0.03064 -0.00458 -0.03355 -0.04557 13 4 C 1S -0.28662 0.31377 -0.14189 0.07436 -0.24166 14 1PX -0.05835 0.08874 0.14999 0.15345 -0.05047 15 1PY -0.01343 -0.04477 0.14049 -0.10888 0.12971 16 1PZ 0.02107 0.02317 -0.06144 -0.02975 -0.11063 17 5 H 1S -0.12455 -0.03924 -0.11009 0.23381 -0.02788 18 6 H 1S 0.13601 0.17824 0.01077 0.03742 0.21809 19 7 C 1S -0.28707 -0.14592 -0.15211 0.30058 -0.08861 20 1PX 0.13724 -0.12523 0.20305 0.07332 -0.25779 21 1PY 0.02351 0.02721 -0.04602 0.17442 -0.01070 22 1PZ 0.01765 -0.01254 0.02569 0.01944 -0.02301 23 8 C 1S 0.32377 -0.12596 -0.09574 0.30196 0.15648 24 1PX -0.07463 -0.14313 -0.21458 -0.09923 0.21977 25 1PY -0.00019 -0.05845 0.04716 -0.17906 0.00716 26 1PZ -0.00822 -0.02000 -0.03028 -0.02774 0.02228 27 9 H 1S -0.12404 0.16196 -0.12588 0.10693 -0.16382 28 10 C 1S 0.17647 0.28038 0.23760 -0.01770 -0.21940 29 1PX 0.10662 -0.14615 -0.04389 0.16233 0.08426 30 1PY -0.16706 0.07091 -0.06208 -0.24048 0.11828 31 1PZ 0.00230 -0.01266 -0.01121 0.00259 0.01727 32 11 C 1S -0.28162 0.24816 -0.14377 -0.21370 0.20144 33 1PX -0.03770 -0.12611 -0.02566 0.12827 -0.07095 34 1PY -0.14872 -0.12457 -0.20589 0.14105 0.16123 35 1PZ -0.01415 -0.02345 -0.01596 0.02448 0.00484 36 12 H 1S 0.14140 -0.02959 -0.08526 0.23675 0.08005 37 13 H 1S 0.08700 0.16954 0.14885 0.00047 -0.18705 38 14 H 1S -0.13969 0.15057 -0.09776 -0.13283 0.17183 39 15 S 1S -0.20951 0.00604 0.35364 0.19710 0.25813 40 1PX 0.19601 -0.07567 -0.12616 -0.06256 0.00122 41 1PY -0.01409 -0.17741 0.06906 -0.03571 0.08581 42 1PZ 0.04186 0.06668 -0.04773 -0.01068 -0.03126 43 1D 0 0.01994 0.00822 -0.01537 -0.00485 -0.00505 44 1D+1 0.03285 -0.02205 -0.01752 -0.01247 0.00231 45 1D-1 0.01440 -0.00148 -0.00643 -0.00708 0.01452 46 1D+2 0.02437 0.01441 -0.01969 -0.01309 -0.00417 47 1D-2 -0.00107 0.02689 -0.01248 0.00623 -0.01045 48 16 O 1S -0.08175 -0.24093 -0.18906 -0.03724 -0.21661 49 1PX -0.12562 -0.14565 0.12036 0.04665 0.07212 50 1PY 0.17253 0.12117 -0.27937 -0.04161 -0.12828 51 1PZ 0.09067 0.11307 -0.06062 -0.01232 0.11149 52 17 O 1S 0.31398 -0.07827 -0.33250 -0.20461 -0.23217 53 1PX 0.00812 -0.01853 -0.07707 -0.05535 -0.09311 54 1PY 0.00211 -0.04316 0.02071 -0.01350 0.04743 55 1PZ -0.02551 0.02752 -0.05329 -0.03209 -0.10495 56 18 H 1S 0.15130 0.17107 -0.06171 0.10104 0.10232 57 19 H 1S -0.11914 0.16352 -0.08566 0.03902 -0.18522 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62094 -0.60931 -0.58625 -0.56340 1 1 C 1S 0.00239 0.08374 0.02753 -0.03050 -0.05798 2 1PX 0.21334 0.03256 -0.23617 0.20237 0.06805 3 1PY 0.12237 0.17654 0.25055 0.23508 0.01951 4 1PZ -0.13519 0.39206 -0.15919 -0.00559 0.00521 5 2 C 1S -0.06882 -0.06141 0.07102 -0.17186 0.13838 6 1PX -0.17982 -0.16738 -0.08910 -0.11998 -0.11041 7 1PY -0.12338 0.05288 0.20598 -0.14753 -0.10537 8 1PZ -0.07949 0.15596 -0.08163 -0.02470 0.11192 9 3 C 1S -0.06733 -0.02079 0.04978 0.24097 -0.01284 10 1PX -0.20582 -0.05655 -0.10256 0.10641 -0.13925 11 1PY 0.07929 -0.11062 -0.20061 -0.03972 0.13048 12 1PZ -0.06004 0.13027 -0.11334 0.00716 0.19613 13 4 C 1S 0.01434 0.08397 -0.02401 -0.02309 -0.03709 14 1PX 0.26352 -0.07535 -0.06578 -0.20339 0.10592 15 1PY -0.06077 -0.14489 -0.19854 0.21134 -0.04799 16 1PZ -0.03797 0.21921 -0.19930 -0.06070 0.40016 17 5 H 1S -0.18515 -0.07764 -0.06597 0.28371 -0.07213 18 6 H 1S -0.02887 0.28759 -0.14922 0.02976 -0.00497 19 7 C 1S -0.03857 -0.00074 -0.09828 0.15339 -0.04267 20 1PX 0.01330 0.08714 0.26101 -0.02149 0.09921 21 1PY -0.25879 -0.11429 -0.00218 0.28914 -0.06185 22 1PZ -0.03405 0.07931 -0.00705 0.01127 0.08544 23 8 C 1S 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0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.84642 37 13 H 1S 0.00000 0.85412 38 14 H 1S 0.00000 0.00000 0.84914 39 15 S 1S 0.00000 0.00000 0.00000 1.83801 40 1PX 0.00000 0.00000 0.00000 0.00000 0.77487 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 0.76270 42 1PZ 0.00000 1.04884 43 1D 0 0.00000 0.00000 0.08570 44 1D+1 0.00000 0.00000 0.00000 0.07034 45 1D-1 0.00000 0.00000 0.00000 0.00000 0.03364 46 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+2 0.06081 47 1D-2 0.00000 0.10477 48 16 O 1S 0.00000 0.00000 1.86895 49 1PX 0.00000 0.00000 0.00000 1.59193 50 1PY 0.00000 0.00000 0.00000 0.00000 1.50866 51 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PZ 1.58924 52 17 O 1S 0.00000 1.88503 53 1PX 0.00000 0.00000 1.49445 54 1PY 0.00000 0.00000 0.00000 1.70007 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62401 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.84542 57 19 H 1S 0.00000 0.79085 Gross orbital populations: 1 1 1 C 1S 1.09788 2 1PX 0.88607 3 1PY 1.04868 4 1PZ 0.98812 5 2 C 1S 1.10261 6 1PX 0.97785 7 1PY 0.98108 8 1PZ 1.03894 9 3 C 1S 1.07994 10 1PX 0.91871 11 1PY 0.94567 12 1PZ 0.96001 13 4 C 1S 1.13562 14 1PX 1.09590 15 1PY 1.17204 16 1PZ 1.20834 17 5 H 1S 0.85110 18 6 H 1S 0.86160 19 7 C 1S 1.10611 20 1PX 0.96974 21 1PY 1.06337 22 1PZ 0.98584 23 8 C 1S 1.10881 24 1PX 0.98438 25 1PY 1.07203 26 1PZ 1.04230 27 9 H 1S 0.81138 28 10 C 1S 1.10525 29 1PX 1.02444 30 1PY 1.00301 31 1PZ 0.97848 32 11 C 1S 1.10530 33 1PX 1.05164 34 1PY 0.99161 35 1PZ 1.01818 36 12 H 1S 0.84642 37 13 H 1S 0.85412 38 14 H 1S 0.84914 39 15 S 1S 1.83801 40 1PX 0.77487 41 1PY 0.76270 42 1PZ 1.04884 43 1D 0 0.08570 44 1D+1 0.07034 45 1D-1 0.03364 46 1D+2 0.06081 47 1D-2 0.10477 48 16 O 1S 1.86895 49 1PX 1.59193 50 1PY 1.50866 51 1PZ 1.58924 52 17 O 1S 1.88503 53 1PX 1.49445 54 1PY 1.70007 55 1PZ 1.62401 56 18 H 1S 0.84542 57 19 H 1S 0.79085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.020754 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100483 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904326 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.611900 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851098 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861599 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.125069 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.207518 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.811377 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.111178 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.166730 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.846421 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 0.854124 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.849143 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.779675 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.558779 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703558 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845422 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 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 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790846 Mulliken charges: 1 1 C -0.020754 2 C -0.100483 3 C 0.095674 4 C -0.611900 5 H 0.148902 6 H 0.138401 7 C -0.125069 8 C -0.207518 9 H 0.188623 10 C -0.111178 11 C -0.166730 12 H 0.153579 13 H 0.145876 14 H 0.150857 15 S 1.220325 16 O -0.558779 17 O -0.703558 18 H 0.154578 19 H 0.209154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.272225 2 C -0.100483 3 C 0.095674 4 C -0.214122 7 C 0.023833 8 C -0.053939 10 C 0.034698 11 C -0.015873 15 S 1.220325 16 O -0.558779 17 O -0.703558 APT charges: 1 1 C 0.101495 2 C -0.146079 3 C 0.210342 4 C -0.820972 5 H 0.173422 6 H 0.108404 7 C -0.105600 8 C -0.271527 9 H 0.214056 10 C -0.104385 11 C -0.263767 12 H 0.180894 13 H 0.181975 14 H 0.194151 15 S 1.587528 16 O -0.760266 17 O -0.817103 18 H 0.129596 19 H 0.207813 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.339495 2 C -0.146079 3 C 0.210342 4 C -0.399104 7 C 0.067822 8 C -0.090633 10 C 0.077590 11 C -0.069615 15 S 1.587528 16 O -0.760266 17 O -0.817103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9698 Y= -0.9227 Z= -0.8335 Tot= 4.1599 N-N= 3.411037706736D+02 E-N=-6.104247032168D+02 KE=-3.436873048462D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160789 -0.937674 2 O -1.111269 -1.081565 3 O -1.071020 -0.934279 4 O -1.003824 -0.991774 5 O -0.982878 -0.937151 6 O -0.916739 -0.877259 7 O -0.869989 -0.845266 8 O -0.806948 -0.725416 9 O -0.787885 -0.763303 10 O -0.716379 -0.688448 11 O -0.653322 -0.584971 12 O -0.620937 -0.557301 13 O -0.609310 -0.553368 14 O -0.586255 -0.580600 15 O -0.563402 -0.506756 16 O -0.544227 -0.499010 17 O -0.535610 -0.487211 18 O -0.528067 -0.496001 19 O -0.518420 -0.443244 20 O -0.494418 -0.437648 21 O -0.475213 -0.434413 22 O -0.468364 -0.425755 23 O -0.454678 -0.354864 24 O -0.449176 -0.417668 25 O -0.406901 -0.288850 26 O -0.399288 -0.284463 27 O -0.365651 -0.389275 28 O -0.358145 -0.384315 29 O -0.326920 -0.276519 30 V -0.004150 -0.254649 31 V -0.001273 -0.276147 32 V 0.010797 -0.144375 33 V 0.030047 -0.154885 34 V 0.044738 -0.118394 35 V 0.083897 -0.235328 36 V 0.111903 -0.148581 37 V 0.123887 -0.198475 38 V 0.133862 -0.196878 39 V 0.157459 -0.229985 40 V 0.164685 -0.216602 41 V 0.169254 -0.171571 42 V 0.174047 -0.205585 43 V 0.176384 -0.223958 44 V 0.183003 -0.226105 45 V 0.190644 -0.240593 46 V 0.195717 -0.245618 47 V 0.199537 -0.257201 48 V 0.204701 -0.250304 49 V 0.207687 -0.124550 50 V 0.209739 -0.209432 51 V 0.213658 -0.151705 52 V 0.215529 -0.228908 53 V 0.218257 -0.228643 54 V 0.221883 -0.191957 55 V 0.229602 -0.122932 56 V 0.233623 -0.106218 57 V 0.265502 -0.030342 Total kinetic energy from orbitals=-3.436873048462D+01 Exact polarizability: 142.008 -3.479 102.855 8.203 -0.305 38.574 Approx polarizability: 106.381 -5.821 95.496 10.284 -0.281 30.853 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 --- -3.4888 -1.9910 -1.6264 0.0301 0.1984 0.6163 Low frequencies --- 45.9543 115.6320 147.0625 Diagonal vibrational polarizability: 36.9726922 35.4911873 54.4776259 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 -- 45.9542 115.6320 147.0625 Red. masses -- 5.4273 4.9271 3.6087 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5144 3.4821 5.3281 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.14 0.06 -0.03 -0.01 0.07 -0.10 0.16 2 6 0.02 -0.02 -0.06 0.02 0.00 0.14 0.04 -0.05 0.08 3 6 0.00 -0.02 -0.13 0.02 0.00 0.06 0.00 -0.06 0.09 4 6 -0.01 -0.09 -0.25 0.01 0.01 0.18 0.01 -0.09 -0.09 5 1 0.03 0.00 0.16 0.02 0.00 0.36 0.15 0.02 -0.19 6 1 0.05 0.05 -0.15 0.23 -0.03 -0.08 0.17 -0.32 0.11 7 6 0.01 0.00 0.10 0.02 0.01 0.20 0.09 0.01 -0.10 8 6 -0.03 0.01 -0.05 0.04 0.02 -0.16 -0.04 -0.02 0.16 9 1 -0.05 -0.01 -0.49 0.02 -0.05 0.36 -0.03 -0.03 -0.27 10 6 -0.04 0.02 0.11 0.06 0.05 -0.21 0.00 0.04 0.03 11 6 -0.02 0.02 0.19 0.04 0.03 0.03 0.07 0.06 -0.17 12 1 -0.05 0.01 -0.12 0.05 0.03 -0.31 -0.10 -0.03 0.28 13 1 -0.06 0.04 0.17 0.08 0.07 -0.42 -0.03 0.07 0.05 14 1 -0.02 0.04 0.32 0.04 0.04 0.06 0.11 0.11 -0.36 15 16 0.09 0.01 0.04 -0.04 -0.08 0.01 -0.02 0.02 -0.05 16 8 0.01 -0.05 -0.15 -0.13 -0.12 -0.19 -0.08 -0.01 -0.04 17 8 -0.14 0.12 0.29 -0.03 0.20 0.00 -0.09 0.17 0.02 18 1 0.01 -0.02 -0.20 0.06 -0.03 0.00 0.09 -0.04 0.39 19 1 -0.06 -0.34 -0.25 0.00 0.20 0.19 0.10 -0.26 -0.12 4 5 6 A A A Frequencies -- 236.5965 270.7664 296.5230 Red. masses -- 3.8969 4.8838 5.1656 Frc consts -- 0.1285 0.2110 0.2676 IR Inten -- 13.4473 3.2038 19.9624 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.13 -0.09 0.09 0.00 0.07 -0.03 0.12 -0.13 2 6 0.02 0.04 0.14 0.08 0.03 -0.06 0.11 -0.08 -0.03 3 6 0.04 0.05 0.15 0.05 0.03 -0.05 0.02 -0.09 0.02 4 6 0.02 -0.02 -0.08 0.01 0.06 0.10 -0.03 -0.17 0.01 5 1 -0.07 -0.03 0.23 0.05 0.00 -0.21 0.15 -0.04 0.10 6 1 0.05 0.37 -0.12 0.13 -0.21 0.06 -0.17 0.49 -0.05 7 6 -0.01 -0.01 0.13 0.08 0.00 -0.10 0.11 -0.05 0.05 8 6 0.07 0.00 0.13 0.12 -0.03 -0.10 -0.02 -0.04 0.01 9 1 -0.05 0.04 -0.27 0.07 -0.04 0.41 -0.04 -0.14 -0.10 10 6 0.08 -0.03 -0.12 0.09 -0.06 0.08 0.01 0.02 -0.05 11 6 0.05 -0.04 -0.11 0.09 -0.06 0.09 0.08 0.02 0.03 12 1 0.10 0.00 0.24 0.17 -0.02 -0.20 -0.07 -0.05 0.03 13 1 0.13 -0.05 -0.31 0.08 -0.07 0.20 -0.01 0.07 -0.13 14 1 0.05 -0.06 -0.29 0.06 -0.09 0.22 0.10 0.07 0.06 15 16 -0.02 0.05 -0.03 -0.12 0.01 -0.08 -0.15 -0.06 0.01 16 8 -0.04 0.02 -0.07 0.03 0.10 -0.04 0.21 0.13 0.16 17 8 -0.11 -0.21 0.07 -0.29 -0.10 0.12 -0.07 0.19 -0.08 18 1 -0.11 0.06 -0.31 0.12 0.06 0.29 -0.19 0.02 -0.46 19 1 0.14 -0.24 -0.12 0.04 0.37 0.13 -0.03 -0.29 0.00 7 8 9 A A A Frequencies -- 341.0988 351.3915 431.1278 Red. masses -- 3.8821 4.5232 3.4620 Frc consts -- 0.2661 0.3291 0.3791 IR Inten -- 7.6145 13.0849 39.3557 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 0.07 -0.08 0.06 -0.02 0.13 -0.03 0.01 2 6 -0.03 0.17 0.05 0.06 -0.11 0.06 0.05 0.07 -0.14 3 6 0.06 0.18 0.01 0.04 -0.11 0.04 -0.04 0.05 -0.07 4 6 -0.03 -0.08 -0.09 0.03 -0.12 0.05 -0.10 -0.02 0.00 5 1 -0.16 0.05 -0.26 0.26 0.03 -0.40 -0.08 -0.03 0.21 6 1 0.01 0.12 0.07 0.01 0.23 -0.06 0.18 -0.41 -0.01 7 6 -0.07 0.05 -0.10 0.14 0.00 -0.15 0.01 -0.01 0.05 8 6 0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 -0.03 0.08 9 1 -0.23 0.00 -0.37 0.11 -0.05 -0.15 -0.09 0.06 -0.27 10 6 0.10 -0.06 0.07 0.01 0.07 0.08 0.01 -0.06 -0.07 11 6 0.00 -0.07 0.01 0.07 0.07 0.07 0.04 -0.07 0.03 12 1 0.29 0.10 -0.20 -0.05 -0.01 -0.42 0.03 -0.04 0.30 13 1 0.15 -0.15 0.19 -0.04 0.11 0.19 0.02 -0.05 -0.17 14 1 -0.04 -0.17 0.02 0.08 0.12 0.16 0.02 -0.07 0.12 15 16 -0.05 -0.11 0.03 -0.06 0.11 0.11 -0.09 0.03 0.13 16 8 -0.08 -0.11 0.07 -0.19 0.00 -0.09 0.03 0.10 -0.15 17 8 0.02 0.07 -0.05 0.08 -0.11 -0.05 0.08 -0.03 -0.06 18 1 0.13 0.10 -0.01 -0.23 0.01 -0.12 0.20 0.08 0.41 19 1 -0.06 -0.42 -0.12 0.03 -0.30 0.03 -0.23 -0.31 0.00 10 11 12 A A A Frequencies -- 445.6379 468.6016 558.3151 Red. masses -- 3.0378 3.5972 4.0363 Frc consts -- 0.3554 0.4654 0.7413 IR Inten -- 10.0027 0.2488 5.8577 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 2 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 5 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 6 1 0.08 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 7 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 8 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 9 1 -0.11 0.07 -0.21 -0.07 0.07 -0.03 -0.07 0.09 0.07 10 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 11 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 12 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 13 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 14 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 15 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 16 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 17 8 0.00 0.01 0.01 0.03 0.01 -0.01 0.02 0.02 0.00 18 1 0.07 -0.02 0.05 0.03 0.00 -0.08 0.02 0.04 -0.22 19 1 0.17 -0.21 -0.05 -0.11 0.06 0.00 -0.20 0.34 -0.05 13 14 15 A A A Frequencies -- 578.4851 643.4549 692.1540 Red. masses -- 5.4943 7.7048 4.5230 Frc consts -- 1.0833 1.8795 1.2767 IR Inten -- 5.6439 72.1791 23.6915 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.19 -0.11 0.13 -0.11 -0.06 0.06 -0.14 -0.04 2 6 -0.18 -0.03 0.01 0.05 0.04 -0.16 -0.06 -0.06 0.28 3 6 -0.14 -0.02 0.13 0.00 0.02 0.10 0.08 -0.01 -0.21 4 6 -0.09 0.11 -0.04 -0.02 -0.01 0.08 0.08 0.10 -0.11 5 1 -0.01 0.27 0.00 -0.06 -0.05 0.32 0.07 0.00 -0.50 6 1 -0.15 -0.26 -0.07 0.00 -0.09 0.00 0.21 0.08 -0.10 7 6 -0.05 0.28 0.05 0.00 -0.03 0.05 -0.05 -0.04 -0.06 8 6 0.08 -0.25 -0.06 0.00 0.06 -0.05 0.06 0.02 0.08 9 1 -0.11 0.16 -0.24 0.03 0.09 -0.17 0.25 0.04 0.05 10 6 0.22 0.02 0.08 -0.05 -0.03 0.03 0.09 0.08 -0.03 11 6 0.17 0.06 -0.01 0.00 -0.03 -0.05 -0.14 0.04 0.05 12 1 0.11 -0.22 -0.33 0.05 0.07 -0.15 -0.03 0.00 0.30 13 1 0.11 0.15 0.10 -0.04 -0.07 0.17 0.16 -0.01 -0.18 14 1 0.09 -0.15 -0.20 0.01 0.01 -0.08 -0.16 -0.02 0.03 15 16 -0.02 0.00 0.02 -0.09 0.25 -0.01 -0.10 0.03 0.07 16 8 0.09 0.02 -0.01 0.13 -0.44 0.12 0.12 -0.06 -0.03 17 8 0.01 0.01 -0.01 -0.07 0.02 -0.05 -0.01 0.00 -0.03 18 1 -0.09 -0.17 -0.03 0.46 -0.12 -0.31 -0.07 -0.20 -0.21 19 1 -0.04 -0.10 -0.06 0.12 -0.20 0.01 -0.14 0.22 -0.03 16 17 18 A A A Frequencies -- 742.7168 798.4032 831.0083 Red. masses -- 4.8008 1.2224 5.2342 Frc consts -- 1.5603 0.4591 2.1297 IR Inten -- 26.7399 49.9570 8.1496 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 2 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 5 1 0.14 -0.11 0.15 0.03 0.02 -0.34 -0.02 0.14 -0.22 6 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 7 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 8 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 9 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 10 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 11 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 12 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 13 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 14 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 15 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 16 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 18 1 -0.02 0.02 0.08 0.07 0.05 0.08 -0.21 -0.18 -0.04 19 1 0.25 0.05 -0.16 -0.04 0.15 0.00 0.09 -0.19 0.03 19 20 21 A A A Frequencies -- 862.7694 881.3713 902.3474 Red. masses -- 1.7922 2.9545 1.4701 Frc consts -- 0.7860 1.3522 0.7053 IR Inten -- 82.8627 4.9829 11.7178 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.08 0.15 0.02 0.03 -0.02 0.04 2 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 -0.02 0.00 0.02 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 0.02 0.00 -0.07 4 6 -0.05 0.09 0.17 0.22 -0.02 0.06 0.04 0.01 0.06 5 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 -0.11 0.01 0.53 6 1 -0.03 0.07 0.03 0.10 0.00 0.01 0.09 0.18 0.00 7 6 0.02 -0.07 0.03 -0.08 0.16 0.04 -0.02 0.05 -0.10 8 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 -0.03 -0.01 0.09 9 1 -0.07 0.29 -0.49 0.42 0.06 -0.16 0.11 0.07 -0.13 10 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 -0.03 -0.02 0.06 11 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 0.01 0.00 -0.04 12 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 0.06 0.03 -0.54 13 1 0.05 0.03 -0.15 -0.18 0.09 0.04 0.01 0.03 -0.41 14 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 -0.04 -0.05 0.24 15 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 -0.01 16 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 0.01 0.01 -0.01 17 8 -0.04 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.08 -0.05 -0.07 0.30 0.19 0.10 -0.09 -0.07 -0.13 19 1 -0.21 -0.51 0.11 0.24 -0.27 0.02 -0.08 -0.19 0.05 22 23 24 A A A Frequencies -- 949.1270 971.5892 984.8555 Red. masses -- 1.5610 1.7182 1.7033 Frc consts -- 0.8285 0.9556 0.9734 IR Inten -- 8.7792 6.7353 0.6976 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 2 6 0.01 -0.01 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 3 6 0.00 0.01 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 5 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 6 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 7 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 8 6 0.00 0.02 -0.10 -0.02 0.00 0.08 -0.01 -0.01 0.08 9 1 -0.08 -0.05 0.08 0.00 -0.01 0.02 0.04 0.01 -0.02 10 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 11 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 12 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 13 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 14 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 15 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 17 8 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 0.00 18 1 -0.20 -0.16 -0.24 -0.24 -0.21 -0.33 0.07 0.06 0.10 19 1 0.17 0.11 -0.05 0.01 0.00 0.00 -0.07 -0.03 0.02 25 26 27 A A A Frequencies -- 1048.2245 1068.0804 1084.7930 Red. masses -- 1.8409 6.4908 2.4113 Frc consts -- 1.1918 4.3627 1.6718 IR Inten -- 78.2752 151.6652 78.7466 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 -0.02 -0.03 0.06 0.01 -0.16 0.10 0.13 2 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 5 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 6 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 7 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 8 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 9 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 10 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 11 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 12 1 -0.09 0.02 0.08 0.21 0.00 0.05 0.12 0.05 0.07 13 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 14 1 0.03 0.05 0.00 -0.11 -0.20 -0.03 -0.03 -0.11 -0.02 15 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 16 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 17 8 -0.08 0.00 -0.07 -0.33 0.00 -0.29 0.05 0.00 0.05 18 1 0.10 -0.04 -0.15 -0.36 0.05 0.34 -0.33 0.05 0.23 19 1 -0.65 0.06 0.12 0.09 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0157 1131.4205 1150.5843 Red. masses -- 2.5028 1.3035 1.4228 Frc consts -- 1.7974 0.9831 1.1098 IR Inten -- 7.0850 20.7122 8.4877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 2 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 5 1 -0.40 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 6 1 0.09 0.10 0.00 0.68 -0.01 -0.34 -0.15 -0.03 0.07 7 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 8 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 9 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 10 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 11 6 0.02 -0.12 -0.01 0.01 -0.02 0.00 0.09 -0.03 0.01 12 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 13 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 14 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 15 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 16 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 17 8 -0.05 0.00 -0.05 0.02 0.00 0.02 0.00 0.00 0.00 18 1 -0.21 -0.02 0.04 -0.48 0.01 0.34 0.07 -0.02 -0.08 19 1 0.50 0.01 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8925 1199.9279 1236.7671 Red. masses -- 1.4203 1.1320 1.2286 Frc consts -- 1.1200 0.9603 1.1072 IR Inten -- 9.0342 54.8627 26.0407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 2 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 5 1 -0.31 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 6 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 7 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 8 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 9 1 0.14 -0.05 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 10 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 11 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 12 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 13 1 -0.28 0.36 -0.01 0.04 -0.08 0.00 -0.20 0.27 -0.01 14 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 15 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.07 -0.03 -0.01 -0.01 -0.03 -0.03 -0.01 -0.02 19 1 -0.02 -0.08 0.01 -0.37 -0.57 0.02 0.26 -0.33 -0.09 34 35 36 A A A Frequencies -- 1245.9790 1265.2317 1268.6090 Red. masses -- 1.2918 1.2131 1.1314 Frc consts -- 1.1816 1.1442 1.0728 IR Inten -- 29.7691 17.9176 26.1764 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 2 6 0.08 0.02 0.02 -0.03 -0.01 -0.02 -0.01 -0.02 -0.01 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 5 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 6 1 -0.27 -0.11 0.10 0.50 -0.28 -0.21 0.06 0.67 -0.04 7 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 8 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 9 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.15 -0.01 0.10 10 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 11 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 12 1 -0.07 -0.01 -0.01 -0.18 0.00 -0.03 0.00 0.02 0.00 13 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 14 1 -0.01 0.00 0.00 0.12 0.19 0.02 0.07 0.12 0.02 15 16 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 1 -0.27 -0.05 0.05 0.39 -0.03 -0.47 0.45 0.17 0.47 19 1 0.31 -0.26 -0.09 0.18 -0.11 -0.06 0.10 -0.13 -0.04 37 38 39 A A A Frequencies -- 1272.9398 1294.1791 1354.2195 Red. masses -- 1.8487 1.5722 4.1440 Frc consts -- 1.7650 1.5514 4.4777 IR Inten -- 24.5577 39.6770 5.3543 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.09 0.00 0.12 0.05 -0.02 -0.09 -0.06 -0.02 2 6 -0.05 -0.16 -0.01 -0.09 -0.03 0.00 0.20 0.03 0.02 3 6 0.04 -0.12 0.00 0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.09 0.06 -0.01 -0.10 0.02 -0.01 -0.20 0.07 -0.02 5 1 -0.63 -0.05 -0.08 0.39 0.04 0.05 -0.47 0.08 -0.05 6 1 0.00 -0.14 0.02 -0.27 -0.01 0.13 -0.01 -0.09 -0.03 7 6 -0.02 0.04 0.00 -0.06 -0.01 -0.01 0.08 0.15 0.02 8 6 0.00 0.06 0.00 0.05 0.03 0.01 0.14 -0.09 0.01 9 1 -0.07 0.00 0.10 0.30 0.01 0.08 0.16 0.05 0.03 10 6 0.00 0.02 0.00 0.02 -0.03 0.00 -0.12 -0.15 -0.02 11 6 0.02 0.01 0.00 0.01 -0.05 0.00 -0.16 0.09 -0.01 12 1 0.65 0.13 0.09 -0.34 -0.01 -0.04 -0.44 -0.15 -0.07 13 1 -0.01 0.04 0.00 -0.21 0.28 -0.01 -0.34 0.17 -0.03 14 1 0.05 0.09 0.01 0.17 0.33 0.04 -0.23 -0.09 -0.03 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 -0.01 0.00 0.01 0.00 -0.02 0.00 -0.02 0.01 0.01 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 18 1 0.04 0.03 -0.07 -0.40 -0.02 0.16 0.07 -0.03 -0.07 19 1 0.05 -0.14 -0.04 0.19 -0.09 -0.07 0.05 -0.03 -0.05 40 41 42 A A A Frequencies -- 1490.2284 1532.3624 1638.8469 Red. masses -- 4.9381 5.0466 10.4061 Frc consts -- 6.4612 6.9819 16.4671 IR Inten -- 14.8300 38.8451 4.0254 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 2 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 5 1 0.05 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 6 1 -0.02 -0.09 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.03 7 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 8 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 9 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 10 6 0.24 -0.13 0.02 0.00 0.19 0.01 -0.06 0.33 0.01 11 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 12 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 13 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 14 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 0.01 -0.04 -0.15 -0.05 -0.03 0.17 0.03 0.02 19 1 0.01 -0.04 0.00 -0.08 0.01 0.02 0.03 0.04 -0.01 43 44 45 A A A Frequencies -- 1650.0188 2652.9534 2655.2744 Red. masses -- 10.9508 1.0843 1.0856 Frc consts -- 17.5660 4.4961 4.5097 IR Inten -- 16.8279 66.1570 89.3699 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.01 -0.02 0.03 -0.03 0.04 -0.06 2 6 -0.36 0.21 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 0.01 -0.01 -0.01 -0.04 -0.07 0.00 -0.02 -0.03 5 1 -0.13 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 6 1 0.02 0.07 -0.02 -0.13 -0.01 -0.31 0.28 0.01 0.68 7 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.02 -0.04 0.51 0.15 -0.02 0.23 0.07 10 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.14 0.06 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 -0.04 0.23 -0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 0.16 -0.08 0.71 0.07 -0.04 0.32 46 47 48 A A A Frequencies -- 2719.9479 2734.3049 2747.4249 Red. masses -- 1.0458 1.0503 1.0696 Frc consts -- 4.5587 4.6266 4.7569 IR Inten -- 60.4564 89.7351 14.0464 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 5 1 -0.01 0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 6 1 -0.23 0.03 -0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 9 1 0.00 -0.06 -0.02 -0.04 0.75 0.27 0.00 0.05 0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 12 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 13 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 14 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.15 -0.76 0.19 0.01 -0.05 0.01 -0.01 0.03 -0.01 19 1 0.01 0.00 0.04 -0.12 0.03 -0.57 -0.01 0.00 -0.03 49 50 51 A A A Frequencies -- 2752.0878 2757.7862 2766.7561 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8023 4.8670 IR Inten -- 64.8987 212.9354 135.9441 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.09 0.70 0.03 -0.04 0.30 0.01 0.04 -0.35 -0.01 6 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 7 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 8 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 9 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 10 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 11 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 12 1 0.04 -0.32 -0.02 -0.08 0.72 0.04 -0.06 0.48 0.03 13 1 0.48 0.36 0.08 0.15 0.11 0.03 0.41 0.31 0.07 14 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 -0.03 0.01 19 1 0.01 0.00 0.02 -0.01 0.00 -0.03 -0.01 0.00 -0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 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 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.078052620.868613181.10186 X 0.99998 0.00026 0.00617 Y -0.00032 0.99996 0.00942 Z -0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42547 0.68860 0.56733 Zero-point vibrational energy 356049.6 (Joules/Mol) 85.09790 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.12 166.37 211.59 340.41 389.57 (Kelvin) 426.63 490.76 505.57 620.30 641.17 674.21 803.29 832.31 925.79 995.85 1068.60 1148.72 1195.63 1241.33 1268.10 1298.28 1365.58 1397.90 1416.99 1508.16 1536.73 1560.77 1588.43 1627.86 1655.43 1664.51 1726.43 1779.43 1792.68 1820.38 1825.24 1831.47 1862.03 1948.42 2144.10 2204.73 2357.93 2374.01 3817.00 3820.34 3913.39 3934.05 3952.93 3959.64 3967.83 3980.74 Zero-point correction= 0.135612 (Hartree/Particle) Thermal correction to Energy= 0.145002 Thermal correction to Enthalpy= 0.145946 Thermal correction to Gibbs Free Energy= 0.100419 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066034 Sum of electronic and thermal Enthalpies= 0.066978 Sum of electronic and thermal Free Energies= 0.021451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.990 36.541 95.820 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.212 30.580 24.348 Vibration 1 0.595 1.979 4.984 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.710 Vibration 4 0.655 1.785 1.828 Vibration 5 0.674 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.371 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.646621D-46 -46.189350 -106.354909 Total V=0 0.154088D+17 16.187768 37.273713 Vib (Bot) 0.847167D-60 -60.072031 -138.320963 Vib (Bot) 1 0.450015D+01 0.653227 1.504110 Vib (Bot) 2 0.176907D+01 0.247744 0.570452 Vib (Bot) 3 0.137995D+01 0.139864 0.322049 Vib (Bot) 4 0.830034D+00 -0.080904 -0.186289 Vib (Bot) 5 0.713478D+00 -0.146619 -0.337603 Vib (Bot) 6 0.642605D+00 -0.192056 -0.442224 Vib (Bot) 7 0.543995D+00 -0.264405 -0.608815 Vib (Bot) 8 0.524579D+00 -0.280189 -0.645158 Vib (Bot) 9 0.403791D+00 -0.393844 -0.906859 Vib (Bot) 10 0.386172D+00 -0.413219 -0.951472 Vib (Bot) 11 0.360376D+00 -0.443244 -1.020607 Vib (Bot) 12 0.278834D+00 -0.554654 -1.277138 Vib (Bot) 13 0.263815D+00 -0.578700 -1.332506 Vib (V=0) 0.201877D+03 2.305086 5.307658 Vib (V=0) 1 0.502784D+01 0.701381 1.614990 Vib (V=0) 2 0.233837D+01 0.368913 0.849453 Vib (V=0) 3 0.196774D+01 0.293968 0.676887 Vib (V=0) 4 0.146900D+01 0.167021 0.384580 Vib (V=0) 5 0.137124D+01 0.137112 0.315712 Vib (V=0) 6 0.131421D+01 0.118666 0.273237 Vib (V=0) 7 0.123887D+01 0.093026 0.214201 Vib (V=0) 8 0.122470D+01 0.088028 0.202692 Vib (V=0) 9 0.114269D+01 0.057927 0.133383 Vib (V=0) 10 0.113177D+01 0.053757 0.123780 Vib (V=0) 11 0.111634D+01 0.047795 0.110052 Vib (V=0) 12 0.107249D+01 0.030395 0.069986 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891594D+06 5.950167 13.700766 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022534 0.000054413 0.000016935 2 6 -0.000013590 0.000071343 0.000009511 3 6 -0.000109160 -0.000083254 -0.000018804 4 6 0.000091545 0.000017535 0.000009458 5 1 -0.000014388 -0.000001029 0.000000723 6 1 -0.000000107 -0.000018846 0.000005628 7 6 0.000052619 0.000034107 0.000010156 8 6 0.000102769 -0.000001706 0.000012410 9 1 0.000011397 -0.000013061 -0.000001942 10 6 -0.000068747 0.000067675 0.000001630 11 6 -0.000031960 -0.000075382 -0.000014911 12 1 -0.000013342 -0.000001944 -0.000004420 13 1 0.000009716 -0.000010135 0.000000811 14 1 0.000000882 0.000013905 0.000002431 15 16 -0.000048454 -0.000018151 -0.000015004 16 8 0.000025742 -0.000008991 -0.000028090 17 8 0.000034216 -0.000008465 0.000032071 18 1 -0.000000101 -0.000017394 -0.000006101 19 1 -0.000006504 -0.000000620 -0.000012492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109160 RMS 0.000036714 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000073768 RMS 0.000017108 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 --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02698 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04168 0.04468 Eigenvalues --- 0.06088 0.07069 0.08310 0.08370 0.08940 Eigenvalues --- 0.09100 0.10927 0.11038 0.11094 0.11839 Eigenvalues --- 0.14165 0.14527 0.15188 0.15633 0.16198 Eigenvalues --- 0.16386 0.19367 0.21235 0.24584 0.25088 Eigenvalues --- 0.25229 0.25794 0.26356 0.26461 0.27384 Eigenvalues --- 0.27934 0.28123 0.33884 0.38450 0.40309 Eigenvalues --- 0.48173 0.49224 0.52692 0.53089 0.53625 Eigenvalues --- 0.68717 Angle between quadratic step and forces= 59.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023803 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83886 0.00001 0.00000 0.00003 0.00003 2.83888 R2 2.09199 0.00001 0.00000 0.00002 0.00002 2.09201 R3 2.70742 0.00004 0.00000 0.00013 0.00013 2.70755 R4 2.09534 -0.00002 0.00000 -0.00009 -0.00009 2.09525 R5 2.66144 0.00007 0.00000 0.00034 0.00034 2.66178 R6 2.64740 0.00000 0.00000 -0.00021 -0.00021 2.64719 R7 2.80338 0.00007 0.00000 0.00021 0.00021 2.80359 R8 2.65623 -0.00004 0.00000 -0.00033 -0.00033 2.65590 R9 2.08978 0.00001 0.00000 0.00006 0.00006 2.08984 R10 3.48009 -0.00003 0.00000 -0.00024 -0.00024 3.47985 R11 2.10318 -0.00001 0.00000 -0.00005 -0.00005 2.10314 R12 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R13 2.63796 0.00005 0.00000 0.00029 0.00029 2.63825 R14 2.63692 0.00006 0.00000 0.00033 0.00033 2.63724 R15 2.05672 0.00000 0.00000 0.00000 0.00000 2.05672 R16 2.64497 -0.00003 0.00000 -0.00028 -0.00028 2.64469 R17 2.05842 0.00000 0.00000 -0.00001 -0.00001 2.05841 R18 2.05683 0.00000 0.00000 0.00002 0.00002 2.05685 R19 3.17313 0.00001 0.00000 0.00001 0.00001 3.17314 R20 2.76827 0.00005 0.00000 0.00011 0.00011 2.76838 A1 1.96492 -0.00001 0.00000 -0.00016 -0.00016 1.96476 A2 1.90104 0.00001 0.00000 0.00002 0.00002 1.90105 A3 1.97788 0.00000 0.00000 -0.00001 -0.00001 1.97787 A4 1.91537 -0.00001 0.00000 -0.00007 -0.00007 1.91530 A5 1.90196 0.00001 0.00000 0.00027 0.00027 1.90223 A6 1.79471 0.00000 0.00000 -0.00005 -0.00005 1.79466 A7 2.08063 -0.00001 0.00000 -0.00006 -0.00006 2.08057 A8 2.10673 0.00001 0.00000 0.00011 0.00011 2.10684 A9 2.09515 -0.00001 0.00000 -0.00005 -0.00005 2.09510 A10 2.10415 -0.00002 0.00000 -0.00025 -0.00025 2.10391 A11 2.08220 0.00000 0.00000 0.00006 0.00006 2.08226 A12 2.09642 0.00002 0.00000 0.00018 0.00018 2.09660 A13 1.96181 0.00000 0.00000 0.00003 0.00003 1.96184 A14 1.98109 0.00001 0.00000 0.00008 0.00008 1.98117 A15 1.91829 0.00000 0.00000 -0.00013 -0.00013 1.91816 A16 1.87183 -0.00001 0.00000 -0.00003 -0.00003 1.87180 A17 1.82838 0.00000 0.00000 -0.00009 -0.00009 1.82830 A18 1.89499 0.00000 0.00000 0.00012 0.00012 1.89511 A19 2.09311 0.00002 0.00000 0.00023 0.00023 2.09334 A20 2.09845 -0.00001 0.00000 -0.00001 -0.00001 2.09843 A21 2.09162 -0.00001 0.00000 -0.00022 -0.00022 2.09141 A22 2.09963 0.00000 0.00000 -0.00003 -0.00003 2.09960 A23 2.09342 0.00002 0.00000 0.00026 0.00026 2.09368 A24 2.09010 -0.00001 0.00000 -0.00023 -0.00023 2.08987 A25 2.09814 0.00000 0.00000 0.00000 0.00000 2.09815 A26 2.09248 -0.00002 0.00000 -0.00025 -0.00025 2.09224 A27 2.09256 0.00001 0.00000 0.00024 0.00024 2.09280 A28 2.09263 0.00000 0.00000 0.00003 0.00003 2.09265 A29 2.09548 -0.00002 0.00000 -0.00025 -0.00025 2.09523 A30 2.09506 0.00001 0.00000 0.00022 0.00022 2.09528 A31 1.77650 0.00001 0.00000 -0.00004 -0.00004 1.77646 A32 1.80193 -0.00001 0.00000 -0.00005 -0.00005 1.80188 A33 1.91193 0.00000 0.00000 0.00011 0.00011 1.91205 A34 2.08412 0.00000 0.00000 0.00001 0.00001 2.08414 D1 -1.28856 0.00000 0.00000 0.00014 0.00014 -1.28842 D2 1.89233 0.00000 0.00000 0.00010 0.00010 1.89243 D3 0.84002 -0.00001 0.00000 -0.00004 -0.00004 0.83997 D4 -2.26228 -0.00001 0.00000 -0.00009 -0.00009 -2.26237 D5 2.82606 -0.00001 0.00000 -0.00009 -0.00009 2.82597 D6 -0.27623 0.00000 0.00000 -0.00014 -0.00014 -0.27637 D7 -1.10367 0.00000 0.00000 -0.00003 -0.00003 -1.10369 D8 1.05467 -0.00002 0.00000 -0.00026 -0.00026 1.05441 D9 3.07664 0.00000 0.00000 0.00000 0.00000 3.07664 D10 0.08451 0.00000 0.00000 0.00020 0.00020 0.08470 D11 -3.08813 0.00000 0.00000 0.00008 0.00008 -3.08805 D12 -3.09612 0.00000 0.00000 0.00025 0.00025 -3.09587 D13 0.01443 0.00000 0.00000 0.00013 0.00013 0.01456 D14 -0.03679 0.00000 0.00000 -0.00006 -0.00006 -0.03685 D15 3.10255 0.00000 0.00000 -0.00003 -0.00003 3.10252 D16 -3.13876 0.00000 0.00000 -0.00010 -0.00010 -3.13886 D17 0.00058 0.00000 0.00000 -0.00007 -0.00007 0.00051 D18 -2.83583 0.00000 0.00000 -0.00049 -0.00049 -2.83632 D19 -0.70754 0.00000 0.00000 -0.00044 -0.00044 -0.70799 D20 1.41832 0.00000 0.00000 -0.00032 -0.00032 1.41800 D21 0.33706 0.00000 0.00000 -0.00037 -0.00037 0.33669 D22 2.46534 0.00000 0.00000 -0.00032 -0.00032 2.46502 D23 -1.69198 0.00000 0.00000 -0.00020 -0.00020 -1.69218 D24 -0.01688 0.00000 0.00000 -0.00012 -0.00012 -0.01700 D25 3.13345 0.00000 0.00000 -0.00012 -0.00012 3.13333 D26 3.09381 0.00000 0.00000 -0.00025 -0.00025 3.09356 D27 -0.03905 0.00000 0.00000 -0.00025 -0.00025 -0.03930 D28 0.41546 0.00000 0.00000 0.00042 0.00042 0.41587 D29 2.39799 0.00000 0.00000 0.00051 0.00051 2.39850 D30 2.59305 0.00001 0.00000 0.00049 0.00049 2.59354 D31 -1.70760 0.00001 0.00000 0.00059 0.00059 -1.70701 D32 -1.72334 0.00000 0.00000 0.00044 0.00044 -1.72290 D33 0.25920 0.00000 0.00000 0.00053 0.00053 0.25973 D34 -0.01330 0.00000 0.00000 0.00001 0.00001 -0.01328 D35 3.13427 0.00000 0.00000 -0.00004 -0.00004 3.13424 D36 3.12605 0.00000 0.00000 0.00004 0.00004 3.12609 D37 -0.00957 0.00000 0.00000 -0.00001 -0.00001 -0.00957 D38 0.00430 0.00000 0.00000 0.00006 0.00006 0.00436 D39 -3.13579 0.00000 0.00000 0.00005 0.00005 -3.13574 D40 3.13718 0.00000 0.00000 0.00006 0.00006 3.13724 D41 -0.00292 0.00000 0.00000 0.00005 0.00005 -0.00286 D42 0.01088 0.00000 0.00000 -0.00001 -0.00001 0.01087 D43 -3.13669 0.00000 0.00000 0.00004 0.00004 -3.13665 D44 -3.13221 0.00000 0.00000 0.00000 0.00000 -3.13221 D45 0.00340 0.00000 0.00000 0.00005 0.00005 0.00345 D46 0.46585 0.00000 0.00000 -0.00019 -0.00019 0.46567 D47 -1.43320 0.00000 0.00000 -0.00015 -0.00015 -1.43336 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001082 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-9.002241D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.107 -DE/DX = 0.0 ! ! R3 R(1,16) 1.4327 -DE/DX = 0.0 ! ! R4 R(1,18) 1.1088 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4084 -DE/DX = 0.0001 ! ! R6 R(2,7) 1.4009 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4835 -DE/DX = 0.0001 ! ! R8 R(3,8) 1.4056 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1059 -DE/DX = 0.0 ! ! R10 R(4,15) 1.8416 -DE/DX = 0.0 ! ! R11 R(4,19) 1.113 -DE/DX = 0.0 ! ! R12 R(5,7) 1.0895 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3959 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3954 -DE/DX = 0.0001 ! ! R15 R(8,12) 1.0884 -DE/DX = 0.0 ! ! R16 R(10,11) 1.3997 -DE/DX = 0.0 ! ! R17 R(10,13) 1.0893 -DE/DX = 0.0 ! ! R18 R(11,14) 1.0884 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(15,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5817 -DE/DX = 0.0 ! ! A2 A(2,1,16) 108.9214 -DE/DX = 0.0 ! ! A3 A(2,1,18) 113.3242 -DE/DX = 0.0 ! ! A4 A(6,1,16) 109.7427 -DE/DX = 0.0 ! ! A5 A(6,1,18) 108.9743 -DE/DX = 0.0 ! ! A6 A(16,1,18) 102.8291 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.2114 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.7068 -DE/DX = 0.0 ! ! A9 A(3,2,7) 120.0434 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.5591 -DE/DX = 0.0 ! ! A11 A(2,3,8) 119.301 -DE/DX = 0.0 ! ! A12 A(4,3,8) 120.1159 -DE/DX = 0.0 ! ! A13 A(3,4,9) 112.4035 -DE/DX = 0.0 ! ! A14 A(3,4,15) 113.5083 -DE/DX = 0.0 ! ! A15 A(3,4,19) 109.9097 -DE/DX = 0.0 ! ! A16 A(9,4,15) 107.2479 -DE/DX = 0.0 ! ! A17 A(9,4,19) 104.7585 -DE/DX = 0.0 ! ! A18 A(15,4,19) 108.5748 -DE/DX = 0.0 ! ! A19 A(2,7,5) 119.9265 -DE/DX = 0.0 ! ! A20 A(2,7,11) 120.2321 -DE/DX = 0.0 ! ! A21 A(5,7,11) 119.8413 -DE/DX = 0.0 ! ! A22 A(3,8,10) 120.3 -DE/DX = 0.0 ! ! A23 A(3,8,12) 119.9443 -DE/DX = 0.0 ! ! A24 A(10,8,12) 119.7538 -DE/DX = 0.0 ! ! A25 A(8,10,11) 120.2148 -DE/DX = 0.0 ! ! A26 A(8,10,13) 119.8905 -DE/DX = 0.0 ! ! A27 A(11,10,13) 119.8946 -DE/DX = 0.0 ! ! A28 A(7,11,10) 119.8987 -DE/DX = 0.0 ! ! A29 A(7,11,14) 120.062 -DE/DX = 0.0 ! ! A30 A(10,11,14) 120.0384 -DE/DX = 0.0 ! ! A31 A(4,15,16) 101.786 -DE/DX = 0.0 ! ! A32 A(4,15,17) 103.2428 -DE/DX = 0.0 ! ! A33 A(16,15,17) 109.5457 -DE/DX = 0.0 ! ! A34 A(1,16,15) 119.4113 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -73.8292 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) 108.4225 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) 48.1294 -DE/DX = 0.0 ! ! D4 D(16,1,2,7) -129.619 -DE/DX = 0.0 ! ! D5 D(18,1,2,3) 161.9214 -DE/DX = 0.0 ! ! D6 D(18,1,2,7) -15.8269 -DE/DX = 0.0 ! ! D7 D(2,1,16,15) -63.2355 -DE/DX = 0.0 ! ! D8 D(6,1,16,15) 60.4279 -DE/DX = 0.0 ! ! D9 D(18,1,16,15) 176.2784 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 4.8419 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -176.9367 -DE/DX = 0.0 ! ! D12 D(7,2,3,4) -177.3946 -DE/DX = 0.0 ! ! D13 D(7,2,3,8) 0.8269 -DE/DX = 0.0 ! ! D14 D(1,2,7,5) -2.108 -DE/DX = 0.0 ! ! D15 D(1,2,7,11) 177.7631 -DE/DX = 0.0 ! ! D16 D(3,2,7,5) -179.8377 -DE/DX = 0.0 ! ! D17 D(3,2,7,11) 0.0334 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -162.4812 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) -40.5393 -DE/DX = 0.0 ! ! D20 D(2,3,4,19) 81.2638 -DE/DX = 0.0 ! ! D21 D(8,3,4,9) 19.3118 -DE/DX = 0.0 ! ! D22 D(8,3,4,15) 141.2537 -DE/DX = 0.0 ! ! D23 D(8,3,4,19) -96.9432 -DE/DX = 0.0 ! ! D24 D(2,3,8,10) -0.9671 -DE/DX = 0.0 ! ! D25 D(2,3,8,12) 179.5333 -DE/DX = 0.0 ! ! D26 D(4,3,8,10) 177.2623 -DE/DX = 0.0 ! ! D27 D(4,3,8,12) -2.2372 -DE/DX = 0.0 ! ! D28 D(3,4,15,16) 23.8038 -DE/DX = 0.0 ! ! D29 D(3,4,15,17) 137.3948 -DE/DX = 0.0 ! ! D30 D(9,4,15,16) 148.5709 -DE/DX = 0.0 ! ! D31 D(9,4,15,17) -97.8381 -DE/DX = 0.0 ! ! D32 D(19,4,15,16) -98.74 -DE/DX = 0.0 ! ! D33 D(19,4,15,17) 14.851 -DE/DX = 0.0 ! ! D34 D(2,7,11,10) -0.762 -DE/DX = 0.0 ! ! D35 D(2,7,11,14) 179.5807 -DE/DX = 0.0 ! ! D36 D(5,7,11,10) 179.1093 -DE/DX = 0.0 ! ! D37 D(5,7,11,14) -0.5481 -DE/DX = 0.0 ! ! D38 D(3,8,10,11) 0.2464 -DE/DX = 0.0 ! ! D39 D(3,8,10,13) -179.6676 -DE/DX = 0.0 ! ! D40 D(12,8,10,11) 179.7469 -DE/DX = 0.0 ! ! D41 D(12,8,10,13) -0.167 -DE/DX = 0.0 ! ! D42 D(8,10,11,7) 0.6234 -DE/DX = 0.0 ! ! D43 D(8,10,11,14) -179.7192 -DE/DX = 0.0 ! ! D44 D(13,10,11,7) -179.4627 -DE/DX = 0.0 ! ! D45 D(13,10,11,14) 0.1948 -DE/DX = 0.0 ! ! D46 D(4,15,16,1) 26.6914 -DE/DX = 0.0 ! ! 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') 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 Fri Dec 15 16:48:23 2017.