Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2018 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXOPJ.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 -2.99821 -0.93108 -0.16198 C -1.72511 -1.4898 -0.04086 C -0.60538 -0.66529 0.16315 C -0.77933 0.73121 0.22332 C -2.06019 1.28437 0.09789 C -3.16872 0.45594 -0.08638 H 0.78945 -2.30722 -0.01907 H -3.86197 -1.57696 -0.31446 H -1.60189 -2.56972 -0.09683 C 0.73757 -1.26677 0.35228 C 0.42662 1.61463 0.37197 H -2.19256 2.3649 0.14209 H -4.16341 0.88853 -0.17664 H 0.85349 1.58287 1.39291 O 1.41838 1.21128 -0.58003 S 2.08778 -0.32492 -0.47273 O 3.1573 -0.32527 0.52837 H 0.23397 2.67071 0.09451 H 0.96956 -1.34171 1.43822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 estimate D2E/DX2 ! ! R2 R(1,6) 1.3995 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4054 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4086 estimate D2E/DX2 ! ! R7 R(3,10) 1.4836 estimate D2E/DX2 ! ! R8 R(4,5) 1.4008 estimate D2E/DX2 ! ! R9 R(4,11) 1.5023 estimate D2E/DX2 ! ! R10 R(5,6) 1.3961 estimate D2E/DX2 ! ! R11 R(5,12) 1.0895 estimate D2E/DX2 ! ! R12 R(6,13) 1.0884 estimate D2E/DX2 ! ! R13 R(7,10) 1.106 estimate D2E/DX2 ! ! R14 R(10,16) 1.8414 estimate D2E/DX2 ! ! R15 R(10,19) 1.113 estimate D2E/DX2 ! ! R16 R(11,14) 1.107 estimate D2E/DX2 ! ! R17 R(11,15) 1.4327 estimate D2E/DX2 ! ! R18 R(11,18) 1.1088 estimate D2E/DX2 ! ! R19 R(15,16) 1.6791 estimate D2E/DX2 ! ! R20 R(16,17) 1.4649 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.2147 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.8772 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.908 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2995 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7402 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9584 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3044 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.122 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5494 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0386 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2166 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7066 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2331 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9394 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8274 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.8997 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.0506 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0489 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.3999 estimate D2E/DX2 ! ! A20 A(3,10,16) 113.5314 estimate D2E/DX2 ! ! A21 A(3,10,19) 109.8995 estimate D2E/DX2 ! ! A22 A(7,10,16) 107.2387 estimate D2E/DX2 ! ! A23 A(7,10,19) 104.7437 estimate D2E/DX2 ! ! A24 A(16,10,19) 108.5871 estimate D2E/DX2 ! ! A25 A(4,11,14) 112.5763 estimate D2E/DX2 ! ! A26 A(4,11,15) 108.9282 estimate D2E/DX2 ! ! A27 A(4,11,18) 113.3206 estimate D2E/DX2 ! ! A28 A(14,11,15) 109.7427 estimate D2E/DX2 ! ! A29 A(14,11,18) 108.9714 estimate D2E/DX2 ! ! A30 A(15,11,18) 102.8354 estimate D2E/DX2 ! ! A31 A(11,15,16) 119.4112 estimate D2E/DX2 ! ! A32 A(10,16,15) 101.7859 estimate D2E/DX2 ! ! A33 A(10,16,17) 103.2401 estimate D2E/DX2 ! ! A34 A(15,16,17) 109.5689 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.2516 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.7547 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.6624 estimate D2E/DX2 ! ! D4 D(8,1,2,9) -0.1593 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.6192 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -179.7196 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -179.4668 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 0.1944 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.972 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 177.2489 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.526 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -2.2531 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.8303 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -176.9396 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -177.3827 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 4.8473 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 19.3508 estimate D2E/DX2 ! ! D18 D(2,3,10,16) 141.2952 estimate D2E/DX2 ! ! D19 D(2,3,10,19) -96.8772 estimate D2E/DX2 ! ! D20 D(4,3,10,7) -162.4508 estimate D2E/DX2 ! ! D21 D(4,3,10,16) -40.5063 estimate D2E/DX2 ! ! D22 D(4,3,10,19) 81.3212 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.031 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.8418 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 177.7672 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -2.1056 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -73.8573 estimate D2E/DX2 ! ! D28 D(3,4,11,15) 48.1024 estimate D2E/DX2 ! ! D29 D(3,4,11,18) 161.9043 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 108.3881 estimate D2E/DX2 ! ! D31 D(5,4,11,15) -129.6522 estimate D2E/DX2 ! ! D32 D(5,4,11,18) -15.8503 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.7592 estimate D2E/DX2 ! ! D34 D(4,5,6,13) 179.5796 estimate D2E/DX2 ! ! D35 D(12,5,6,1) 179.1138 estimate D2E/DX2 ! ! D36 D(12,5,6,13) -0.5474 estimate D2E/DX2 ! ! D37 D(3,10,16,15) 23.7557 estimate D2E/DX2 ! ! D38 D(3,10,16,17) 137.3707 estimate D2E/DX2 ! ! D39 D(7,10,16,15) 148.527 estimate D2E/DX2 ! ! D40 D(7,10,16,17) -97.858 estimate D2E/DX2 ! ! D41 D(19,10,16,15) -98.7997 estimate D2E/DX2 ! ! D42 D(19,10,16,17) 14.8154 estimate D2E/DX2 ! ! D43 D(4,11,15,16) -63.2451 estimate D2E/DX2 ! ! D44 D(14,11,15,16) 60.416 estimate D2E/DX2 ! ! D45 D(18,11,15,16) 176.2664 estimate D2E/DX2 ! ! D46 D(11,15,16,10) 26.7338 estimate D2E/DX2 ! ! D47 D(11,15,16,17) -82.079 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 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429396 1.405429 0.000000 4 C 2.799122 2.428410 1.408571 0.000000 5 C 2.419837 2.797776 2.433491 1.400832 0.000000 6 C 1.399498 2.423218 2.808935 2.425057 1.396103 7 H 4.032438 2.644175 2.162107 3.428098 4.586244 8 H 1.089257 2.156060 3.415343 3.888377 3.406405 9 H 2.153858 1.088364 2.165055 3.416900 3.886121 10 C 3.785919 2.503814 1.483601 2.511875 3.794795 11 C 4.300601 3.799720 2.511308 1.502278 2.523569 12 H 3.406608 3.887245 3.420756 2.161656 1.089502 13 H 2.160757 3.408840 3.897352 3.411267 2.157684 14 H 4.855223 4.259831 2.948698 2.181596 3.202455 15 O 4.926531 4.179484 2.858223 2.388672 3.544765 16 S 5.131403 4.010189 2.788070 3.133721 4.485654 17 O 6.223655 5.051544 3.795628 4.087328 5.477087 18 H 4.846203 4.600676 3.440658 2.192043 2.680513 19 H 4.297963 3.077478 2.136310 2.971798 4.227549 6 7 8 9 10 6 C 0.000000 7 H 4.827701 0.000000 8 H 2.159919 4.717648 0.000000 9 H 3.407296 2.406957 2.478082 0.000000 10 C 4.291765 1.105951 4.657945 2.715220 0.000000 11 C 3.805145 3.957966 5.389745 4.673691 2.898201 12 H 2.156208 5.544999 4.305062 4.975580 4.671061 13 H 1.088433 5.896479 2.487663 4.304327 5.380024 14 H 4.431307 4.138906 5.927486 5.048976 3.035913 15 O 4.675013 3.618023 5.977192 4.863274 2.733762 16 S 5.328213 2.412673 6.082116 4.335213 1.841415 17 O 6.403655 3.136003 7.179635 5.298893 2.602409 18 H 4.064026 5.010117 5.914952 5.555997 3.977917 19 H 4.762494 1.757369 5.144985 3.236780 1.112970 11 12 13 14 15 11 C 0.000000 12 H 2.734192 0.000000 13 H 4.679376 2.483048 0.000000 14 H 1.107048 3.384454 5.302349 0.000000 15 O 1.432685 3.858904 5.605648 2.085586 0.000000 16 S 2.689768 5.092585 6.374759 2.940022 1.679145 17 O 3.353259 6.000601 7.454072 3.113836 2.571654 18 H 1.108781 2.446188 4.752548 1.803620 1.996940 19 H 3.189303 5.041615 5.824873 2.927227 3.285201 16 17 18 19 16 S 0.000000 17 O 1.464946 0.000000 18 H 3.568219 4.208327 0.000000 19 H 2.436394 2.578212 4.294900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254631 0.6885434 0.5672812 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665794183384 -1.759482078308 -0.306105161694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.259987716304 -2.815317634644 -0.077210194122 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 -1.144010205104 -1.257210279057 0.308301495892 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 -1.472716494505 1.381780956190 0.422010096760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.893196685935 2.427103967344 0.184981747912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.988020603457 0.861592662901 -0.163239976321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.491843781714 -4.360014210385 -0.036031171960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.298056576810 -2.980016359140 -0.594235484627 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.027126393804 -4.856063141730 -0.182987614410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.393799294400 -2.393848646766 0.665716737761 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.806185654799 3.051215843330 0.702914106961 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 -4.143333884639 4.469005988350 0.268509532711 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 -7.867710328656 1.679069456727 -0.333797208445 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 1.612862492473 2.991182952300 2.632216774247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.680346046214 2.288990862664 -1.096101392094 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.945336022098 -0.614008424116 -0.893329998583 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 5.966434025957 -0.614677565657 0.998469163870 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 0.442143319629 5.046915960171 0.178603922213 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 1.832206296093 -2.535460982429 2.717845934507 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 341.0985846998 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) = -0.789677691290E-01 A.U. after 22 cycles NFock= 21 Conv=0.35D-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 -- -1.16076 -1.11124 -1.07102 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60929 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36564 -0.35813 -0.32692 Alpha virt. eigenvalues -- -0.00415 -0.00126 0.01079 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08390 0.11190 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17406 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19954 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11124 -1.07102 -1.00380 -0.98288 1 1 C 1S 0.02876 0.30696 -0.21949 -0.15094 0.36059 2 1PX 0.01696 0.09890 -0.04658 0.06042 0.04427 3 1PY 0.00711 0.06949 -0.03944 -0.11450 -0.02410 4 1PZ 0.00254 0.01730 -0.00892 0.00020 0.00381 5 2 C 1S 0.05803 0.32381 -0.18363 0.18952 0.29206 6 1PX 0.02541 -0.00042 0.03873 0.16877 -0.10624 7 1PY 0.02353 0.12509 -0.04906 -0.00472 0.00592 8 1PZ 0.00425 0.00908 -0.00018 0.02316 -0.01413 9 3 C 1S 0.15787 0.36639 -0.05461 0.40561 -0.04543 10 1PX 0.04853 -0.09680 0.08977 0.10178 -0.07742 11 1PY 0.02175 0.06031 0.05202 -0.11171 -0.16543 12 1PZ 0.00247 -0.00850 0.00767 0.01284 -0.02783 13 4 C 1S 0.13601 0.38618 0.06594 -0.01077 -0.39834 14 1PX 0.04637 -0.06546 0.14798 0.11088 -0.00920 15 1PY -0.02670 -0.06330 0.06626 -0.16877 -0.10189 16 1PZ -0.00316 -0.01560 0.00180 0.01138 -0.01945 17 5 C 1S 0.04603 0.33292 -0.11002 -0.30112 -0.25327 18 1PX 0.02292 0.03503 0.06216 0.06709 -0.15220 19 1PY -0.01831 -0.11932 0.06336 0.03181 -0.03081 20 1PZ 0.00044 -0.00344 0.00726 0.01172 -0.02349 21 6 C 1S 0.02681 0.30639 -0.20256 -0.33282 0.12053 22 1PX 0.01670 0.11472 -0.04471 -0.04998 -0.05323 23 1PY -0.00480 -0.04468 0.04222 -0.01899 -0.15161 24 1PZ 0.00145 0.01053 -0.00318 -0.00640 -0.01721 25 7 H 1S 0.07885 0.03203 -0.02010 0.19530 0.00347 26 8 H 1S 0.00603 0.08676 -0.07200 -0.05847 0.15380 27 9 H 1S 0.01993 0.09408 -0.05956 0.10094 0.12467 28 10 C 1S 0.23183 0.08731 -0.01237 0.44148 -0.02795 29 1PX 0.04996 -0.09981 -0.01376 -0.11243 0.00174 30 1PY 0.07259 0.02399 0.02890 0.01408 -0.02586 31 1PZ -0.02513 -0.00378 -0.00260 -0.01309 -0.01612 32 11 C 1S 0.16108 0.18118 0.35696 -0.09946 -0.26658 33 1PX 0.04586 -0.04940 0.10920 -0.02853 0.18797 34 1PY -0.07156 -0.05001 -0.06429 -0.03240 0.00294 35 1PZ -0.03866 -0.02533 -0.10943 0.04069 -0.06856 36 12 H 1S 0.01367 0.09940 -0.02196 -0.12627 -0.12382 37 13 H 1S 0.00537 0.08616 -0.06560 -0.13327 0.04953 38 14 H 1S 0.07069 0.06275 0.13003 -0.02913 -0.11227 39 15 O 1S 0.32448 0.07930 0.59725 -0.20604 0.41887 40 1PX -0.00071 -0.07352 -0.13744 0.01273 0.07846 41 1PY -0.12122 0.02224 -0.00706 -0.02898 -0.08756 42 1PZ 0.09597 0.03310 0.14163 -0.03828 -0.01340 43 16 S 1S 0.57421 -0.15234 -0.08838 0.02189 0.06612 44 1PX 0.05108 -0.11351 -0.18556 -0.14063 -0.07106 45 1PY 0.06724 0.00461 0.12780 -0.09937 0.12194 46 1PZ 0.23582 -0.07906 -0.09898 -0.00711 -0.05456 47 1D 0 -0.00359 -0.00595 -0.01748 -0.00593 -0.01521 48 1D+1 0.04781 -0.02847 -0.03677 -0.02839 -0.00840 49 1D-1 -0.00692 0.00252 0.00420 -0.00690 -0.00313 50 1D+2 0.02409 -0.01123 -0.02687 -0.00096 -0.02385 51 1D-2 -0.00738 0.00014 -0.01541 0.01637 -0.01551 52 17 O 1S 0.47036 -0.24412 -0.33612 -0.18710 -0.13292 53 1PX -0.21752 0.08174 0.08819 0.02086 0.01672 54 1PY 0.00878 0.00105 0.02103 -0.02019 0.02143 55 1PZ -0.16667 0.07859 0.09289 0.04596 0.01479 56 18 H 1S 0.04341 0.06850 0.13032 -0.06316 -0.12691 57 19 H 1S 0.09755 0.02877 -0.01016 0.17640 -0.02085 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78787 -0.71639 1 1 C 1S 0.17638 0.28047 0.23755 -0.01785 -0.21939 2 1PX 0.10662 -0.14615 -0.04364 0.16232 0.08421 3 1PY -0.16705 0.07091 -0.06239 -0.24044 0.11834 4 1PZ 0.00224 -0.01260 -0.01120 0.00251 0.01725 5 2 C 1S 0.32384 -0.12598 -0.09532 0.30210 0.15642 6 1PX -0.07453 -0.14316 -0.21464 -0.09911 0.21977 7 1PY -0.00019 -0.05844 0.04700 -0.17916 0.00723 8 1PZ -0.00819 -0.01995 -0.03022 -0.02771 0.02221 9 3 C 1S 0.03804 -0.19598 -0.10123 -0.27448 0.12800 10 1PX -0.16200 0.19739 0.00121 -0.07488 -0.12843 11 1PY -0.00854 -0.07629 0.25815 -0.21611 -0.11417 12 1PZ -0.01755 0.03058 -0.00459 -0.03355 -0.04553 13 4 C 1S 0.05669 -0.17346 0.25406 -0.09612 -0.17863 14 1PX 0.13362 0.18468 0.06765 -0.15523 0.13892 15 1PY 0.02203 0.13589 -0.00412 0.31346 -0.07400 16 1PZ 0.01779 0.03734 0.02035 -0.00028 0.03974 17 5 C 1S -0.28709 -0.14611 -0.15186 0.30067 -0.08861 18 1PX 0.13715 -0.12514 0.20325 0.07303 -0.25779 19 1PY 0.02349 0.02720 -0.04590 0.17447 -0.01066 20 1PZ 0.01759 -0.01248 0.02565 0.01940 -0.02291 21 6 C 1S -0.28157 0.24807 -0.14414 -0.21350 0.20146 22 1PX -0.03769 -0.12614 -0.02548 0.12824 -0.07096 23 1PY -0.14868 -0.12469 -0.20580 0.14122 0.16124 24 1PZ -0.01415 -0.02343 -0.01595 0.02445 0.00488 25 7 H 1S -0.12405 0.16193 -0.12579 0.10702 -0.16382 26 8 H 1S 0.08699 0.16956 0.14883 0.00044 -0.18705 27 9 H 1S 0.14145 -0.02959 -0.08494 0.23689 0.07996 28 10 C 1S -0.28665 0.31373 -0.14189 0.07443 -0.24164 29 1PX -0.05843 0.08874 0.15011 0.15336 -0.05041 30 1PY -0.01344 -0.04476 0.14043 -0.10900 0.12978 31 1PZ 0.02107 0.02314 -0.06145 -0.02969 -0.11052 32 11 C 1S 0.31053 0.33306 -0.01340 0.07122 0.21295 33 1PX 0.00175 0.02232 -0.18110 -0.04598 0.06378 34 1PY 0.03847 0.07007 -0.11168 0.11511 0.06738 35 1PZ 0.00345 0.05451 0.10452 0.03117 0.19308 36 12 H 1S -0.12458 -0.03933 -0.10994 0.23389 -0.02781 37 13 H 1S -0.13969 0.15049 -0.09803 -0.13265 0.17186 38 14 H 1S 0.13598 0.17823 0.01080 0.03744 0.21809 39 15 O 1S -0.08161 -0.24100 -0.18903 -0.03704 -0.21665 40 1PX -0.12564 -0.14569 0.12047 0.04656 0.07217 41 1PY 0.17255 0.12114 -0.27940 -0.04130 -0.12830 42 1PZ 0.09062 0.11299 -0.06056 -0.01223 0.11154 43 16 S 1S -0.20957 0.00605 0.35375 0.19673 0.25814 44 1PX 0.19605 -0.07573 -0.12616 -0.06242 0.00124 45 1PY -0.01402 -0.17742 0.06906 -0.03579 0.08589 46 1PZ 0.04199 0.06661 -0.04781 -0.01069 -0.03123 47 1D 0 0.01998 0.00819 -0.01539 -0.00485 -0.00504 48 1D+1 0.03285 -0.02206 -0.01751 -0.01246 0.00230 49 1D-1 0.01440 -0.00146 -0.00644 -0.00707 0.01451 50 1D+2 0.02435 0.01441 -0.01968 -0.01307 -0.00417 51 1D-2 -0.00109 0.02691 -0.01247 0.00625 -0.01047 52 17 O 1S 0.31406 -0.07837 -0.33259 -0.20427 -0.23218 53 1PX 0.00814 -0.01854 -0.07705 -0.05524 -0.09305 54 1PY 0.00214 -0.04316 0.02072 -0.01352 0.04748 55 1PZ -0.02551 0.02750 -0.05334 -0.03206 -0.10499 56 18 H 1S 0.15126 0.17107 -0.06162 0.10111 0.10232 57 19 H 1S -0.11915 0.16348 -0.08575 0.03910 -0.18520 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60929 -0.58625 -0.56340 1 1 C 1S -0.04388 0.03948 -0.01472 0.16539 -0.07922 2 1PX 0.23815 0.04745 -0.18842 -0.20307 -0.16002 3 1PY 0.16287 0.14730 0.20894 -0.15630 -0.11245 4 1PZ 0.03350 0.05027 -0.02942 -0.03815 0.04219 5 2 C 1S -0.02845 -0.07736 -0.02610 -0.15236 0.04473 6 1PX -0.04230 0.01779 0.28547 0.02482 0.05356 7 1PY 0.25415 0.16386 0.03797 0.20102 -0.19317 8 1PZ -0.00351 0.07821 -0.00045 0.01505 0.10870 9 3 C 1S -0.06735 -0.02073 0.04973 0.24098 -0.01295 10 1PX -0.20588 -0.05656 -0.10256 0.10633 -0.13909 11 1PY 0.07933 -0.11087 -0.20047 -0.03964 0.13027 12 1PZ -0.05996 0.13008 -0.11350 0.00717 0.19619 13 4 C 1S -0.06883 -0.06142 0.07107 -0.17178 0.13844 14 1PX -0.17981 -0.16751 -0.08888 -0.11997 -0.11037 15 1PY -0.12340 0.05308 0.20597 -0.14749 -0.10515 16 1PZ -0.07945 0.15586 -0.08179 -0.02471 0.11190 17 5 C 1S -0.03854 -0.00080 -0.09833 0.15335 -0.04271 18 1PX 0.01325 0.08745 0.26089 -0.02147 0.09936 19 1PY -0.25874 -0.11428 -0.00207 0.28915 -0.06211 20 1PZ -0.03410 0.07926 -0.00727 0.01131 0.08538 21 6 C 1S -0.03646 -0.03900 0.04949 -0.17760 0.03598 22 1PX 0.26430 0.14683 -0.19859 0.03450 -0.24576 23 1PY -0.10012 -0.17484 -0.21467 -0.03000 0.10475 24 1PZ 0.01687 0.04362 -0.05875 -0.00104 0.03511 25 7 H 1S 0.05369 0.07339 0.15072 -0.14480 -0.06999 26 8 H 1S -0.20946 -0.06864 0.01242 0.26466 0.09119 27 9 H 1S -0.17748 -0.14518 -0.01180 -0.21918 0.15870 28 10 C 1S 0.01428 0.08395 -0.02413 -0.02310 -0.03711 29 1PX 0.26358 -0.07549 -0.06553 -0.20331 0.10573 30 1PY -0.06072 -0.14519 -0.19828 0.21126 -0.04815 31 1PZ -0.03796 0.21888 -0.19949 -0.06051 0.40036 32 11 C 1S 0.00239 0.08373 0.02743 -0.03053 -0.05796 33 1PX 0.21334 0.03241 -0.23631 0.20228 0.06798 34 1PY 0.12235 0.17691 0.25037 0.23509 0.01930 35 1PZ -0.13526 0.39184 -0.15967 -0.00580 0.00518 36 12 H 1S -0.18510 -0.07769 -0.06597 0.28371 -0.07235 37 13 H 1S -0.19987 -0.15684 0.09230 -0.12164 0.20460 38 14 H 1S -0.02892 0.28743 -0.14955 0.02961 -0.00500 39 15 O 1S -0.02258 0.06270 0.10213 -0.01710 0.07733 40 1PX -0.17484 0.41800 0.04696 0.05483 0.09941 41 1PY 0.25451 -0.10470 0.08602 0.20188 0.24932 42 1PZ 0.13233 -0.03311 -0.27620 0.08766 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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 1.50876 42 1PZ 0.00000 1.58924 43 16 S 1S 0.00000 0.00000 1.83799 44 1PX 0.00000 0.00000 0.00000 0.77501 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76267 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.04873 47 1D 0 0.00000 0.08572 48 1D+1 0.00000 0.00000 0.07035 49 1D-1 0.00000 0.00000 0.00000 0.03368 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06077 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.10475 52 17 O 1S 0.00000 1.88505 53 1PX 0.00000 0.00000 1.49467 54 1PY 0.00000 0.00000 0.00000 1.70006 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62380 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 0.84543 57 19 H 1S 0.00000 0.79083 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02442 3 1PY 1.00302 4 1PZ 0.97847 5 2 C 1S 1.10880 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04237 9 3 C 1S 1.07995 10 1PX 0.91867 11 1PY 0.94564 12 1PZ 0.95998 13 4 C 1S 1.10264 14 1PX 0.97784 15 1PY 0.98106 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98586 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99163 24 1PZ 1.01819 25 7 H 1S 0.81136 26 8 H 1S 0.85413 27 9 H 1S 0.84641 28 10 C 1S 1.13564 29 1PX 1.09589 30 1PY 1.17204 31 1PZ 1.20839 32 11 C 1S 1.09788 33 1PX 0.88607 34 1PY 1.04864 35 1PZ 0.98820 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86895 40 1PX 1.59180 41 1PY 1.50876 42 1PZ 1.58924 43 16 S 1S 1.83799 44 1PX 0.77501 45 1PY 0.76267 46 1PZ 1.04873 47 1D 0 0.08572 48 1D+1 0.07035 49 1D-1 0.03368 50 1D+2 0.06077 51 1D-2 0.10475 52 17 O 1S 1.88505 53 1PX 1.49467 54 1PY 1.70006 55 1PZ 1.62380 56 18 H 1S 0.84543 57 19 H 1S 0.79083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904243 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611962 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020780 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849143 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861596 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558746 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845425 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790831 Mulliken charges: 1 1 C -0.111161 2 C -0.207592 3 C 0.095757 4 C -0.100426 5 C -0.125113 6 C -0.166736 7 H 0.188638 8 H 0.145872 9 H 0.153587 10 C -0.611962 11 C -0.020780 12 H 0.148901 13 H 0.150857 14 H 0.138404 15 O -0.558746 16 S 1.220339 17 O -0.703583 18 H 0.154575 19 H 0.209169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.054005 3 C 0.095757 4 C -0.100426 5 C 0.023788 6 C -0.015879 10 C -0.214156 11 C 0.272198 15 O -0.558746 16 S 1.220339 17 O -0.703583 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9694 Y= -0.9225 Z= -0.8344 Tot= 4.1597 N-N= 3.410985846998D+02 E-N=-6.104148482841D+02 KE=-3.436850345408D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160758 -0.937648 2 O -1.111244 -1.081567 3 O -1.071023 -0.934236 4 O -1.003801 -0.991774 5 O -0.982882 -0.937157 6 O -0.916737 -0.877250 7 O -0.869996 -0.845256 8 O -0.806948 -0.725383 9 O -0.787871 -0.763356 10 O -0.716390 -0.688439 11 O -0.653324 -0.584956 12 O -0.620932 -0.557282 13 O -0.609292 -0.553376 14 O -0.586250 -0.580567 15 O -0.563397 -0.506789 16 O -0.544219 -0.499003 17 O -0.535621 -0.487204 18 O -0.528071 -0.496009 19 O -0.518417 -0.443242 20 O -0.494417 -0.437660 21 O -0.475209 -0.434423 22 O -0.468354 -0.425761 23 O -0.454661 -0.354880 24 O -0.449172 -0.417621 25 O -0.406905 -0.288817 26 O -0.399292 -0.284483 27 O -0.365643 -0.389278 28 O -0.358132 -0.384339 29 O -0.326919 -0.276496 30 V -0.004149 -0.254681 31 V -0.001263 -0.276144 32 V 0.010785 -0.144369 33 V 0.030060 -0.154841 34 V 0.044758 -0.118406 35 V 0.083899 -0.235342 36 V 0.111896 -0.148622 37 V 0.123883 -0.198447 38 V 0.133855 -0.196855 39 V 0.157430 -0.230076 40 V 0.164699 -0.216558 41 V 0.169266 -0.171542 42 V 0.174062 -0.205532 43 V 0.176357 -0.224016 44 V 0.182987 -0.226065 45 V 0.190637 -0.240608 46 V 0.195716 -0.245634 47 V 0.199538 -0.257216 48 V 0.204701 -0.250314 49 V 0.207699 -0.124664 50 V 0.209738 -0.209799 51 V 0.213668 -0.151206 52 V 0.215533 -0.228914 53 V 0.218258 -0.228644 54 V 0.221883 -0.191958 55 V 0.229620 -0.122908 56 V 0.233628 -0.106219 57 V 0.265505 -0.030356 Total kinetic energy from orbitals=-3.436850345408D+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 0.000000750 -0.000003863 -0.000000032 2 6 -0.000006211 -0.000003418 -0.000004846 3 6 0.000021349 0.000036112 -0.000000061 4 6 -0.000002103 -0.000015368 0.000001057 5 6 -0.000000866 0.000003365 -0.000000384 6 6 0.000000776 0.000002103 0.000002188 7 1 -0.000003210 0.000016833 0.000001326 8 1 -0.000000230 -0.000002935 -0.000001633 9 1 -0.000000904 -0.000003036 0.000001392 10 6 -0.000001039 -0.000041880 0.000018642 11 6 -0.000034375 0.000025529 0.000040038 12 1 0.000000304 -0.000000724 0.000000036 13 1 -0.000001170 0.000002663 0.000000429 14 1 0.000000547 -0.000018951 0.000002333 15 8 0.000036957 -0.000011707 -0.000015263 16 16 -0.000017749 -0.000006849 -0.000024909 17 8 0.000003047 0.000014451 0.000011270 18 1 0.000003291 -0.000007809 -0.000016643 19 1 0.000000836 0.000015484 -0.000014940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041880 RMS 0.000014642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032215 RMS 0.000006626 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 --- 0.00759 0.01291 0.01451 0.01658 0.02071 Eigenvalues --- 0.02087 0.02104 0.02115 0.02117 0.02121 Eigenvalues --- 0.02130 0.04189 0.06390 0.06632 0.06838 Eigenvalues --- 0.07369 0.10188 0.11236 0.11496 0.11785 Eigenvalues --- 0.14900 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19202 0.21999 0.22229 0.22754 0.23279 Eigenvalues --- 0.23886 0.24635 0.31325 0.32288 0.32729 Eigenvalues --- 0.32915 0.32968 0.33032 0.34870 0.34899 Eigenvalues --- 0.34994 0.35002 0.36787 0.38975 0.40370 Eigenvalues --- 0.41501 0.44324 0.45289 0.45847 0.46186 Eigenvalues --- 0.89564 RFO step: Lambda=-3.44727428D-08 EMin= 7.58841702D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012004 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 2.63725 0.00000 0.00000 0.00000 0.00000 2.63725 R2 2.64467 0.00001 0.00000 0.00002 0.00002 2.64468 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.65588 0.00001 0.00000 0.00002 0.00002 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 -0.00002 0.00000 -0.00005 -0.00005 2.66176 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83889 -0.00001 0.00000 -0.00003 -0.00003 2.83886 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.08994 -0.00002 0.00000 -0.00005 -0.00005 2.08990 R14 3.47977 0.00000 0.00000 0.00000 0.00000 3.47977 R15 2.10321 -0.00002 0.00000 -0.00005 -0.00005 2.10316 R16 2.09202 0.00000 0.00000 0.00001 0.00001 2.09203 R17 2.70738 0.00003 0.00000 0.00009 0.00009 2.70747 R18 2.09529 0.00000 0.00000 -0.00001 -0.00001 2.09528 R19 3.17312 -0.00001 0.00000 -0.00003 -0.00003 3.17310 R20 2.76835 0.00001 0.00000 0.00001 0.00001 2.76836 A1 2.09814 0.00000 0.00000 0.00000 0.00000 2.09814 A2 2.09225 0.00000 0.00000 -0.00001 -0.00001 2.09224 A3 2.09279 0.00000 0.00000 0.00002 0.00002 2.09281 A4 2.09962 0.00000 0.00000 0.00000 0.00000 2.09962 A5 2.08986 0.00000 0.00000 -0.00001 -0.00001 2.08985 A6 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A7 2.08225 0.00000 0.00000 -0.00001 -0.00001 2.08225 A8 2.09652 -0.00001 0.00000 -0.00001 -0.00001 2.09651 A9 2.10398 0.00001 0.00000 0.00002 0.00002 2.10400 A10 2.09507 0.00001 0.00000 0.00003 0.00003 2.09509 A11 2.08072 -0.00001 0.00000 -0.00006 -0.00006 2.08067 A12 2.10673 0.00000 0.00000 0.00003 0.00003 2.10676 A13 2.09846 0.00000 0.00000 -0.00001 -0.00001 2.09845 A14 2.09334 0.00000 0.00000 0.00000 0.00000 2.09334 A15 2.09138 0.00000 0.00000 0.00001 0.00001 2.09139 A16 2.09264 0.00000 0.00000 0.00000 0.00000 2.09264 A17 2.09528 0.00000 0.00000 0.00001 0.00001 2.09529 A18 2.09525 0.00000 0.00000 -0.00001 -0.00001 2.09524 A19 1.96175 0.00000 0.00000 0.00002 0.00002 1.96177 A20 1.98150 0.00000 0.00000 -0.00007 -0.00007 1.98143 A21 1.91811 0.00000 0.00000 -0.00001 -0.00001 1.91810 A22 1.87167 0.00000 0.00000 0.00003 0.00003 1.87170 A23 1.82812 0.00001 0.00000 0.00011 0.00011 1.82823 A24 1.89520 0.00000 0.00000 -0.00007 -0.00007 1.89513 A25 1.96483 -0.00001 0.00000 -0.00006 -0.00006 1.96477 A26 1.90115 0.00000 0.00000 -0.00003 -0.00003 1.90112 A27 1.97782 0.00000 0.00000 0.00003 0.00003 1.97785 A28 1.91537 0.00000 0.00000 -0.00002 -0.00002 1.91535 A29 1.90191 0.00001 0.00000 0.00018 0.00018 1.90209 A30 1.79482 -0.00001 0.00000 -0.00010 -0.00010 1.79472 A31 2.08412 0.00000 0.00000 0.00000 0.00000 2.08411 A32 1.77650 0.00000 0.00000 -0.00002 -0.00002 1.77648 A33 1.80188 0.00000 0.00000 -0.00003 -0.00003 1.80185 A34 1.91234 -0.00001 0.00000 -0.00018 -0.00018 1.91216 D1 0.00439 0.00000 0.00000 -0.00003 -0.00003 0.00436 D2 3.13731 0.00000 0.00000 -0.00006 -0.00006 3.13725 D3 -3.13570 0.00000 0.00000 -0.00002 -0.00002 -3.13572 D4 -0.00278 0.00000 0.00000 -0.00005 -0.00005 -0.00283 D5 0.01081 0.00000 0.00000 0.00004 0.00004 0.01084 D6 -3.13670 0.00000 0.00000 0.00002 0.00002 -3.13667 D7 -3.13229 0.00000 0.00000 0.00003 0.00003 -3.13226 D8 0.00339 0.00000 0.00000 0.00001 0.00001 0.00341 D9 -0.01696 0.00000 0.00000 0.00000 0.00000 -0.01696 D10 3.09358 0.00000 0.00000 -0.00004 -0.00004 3.09353 D11 3.13332 0.00000 0.00000 0.00003 0.00003 3.13336 D12 -0.03932 0.00000 0.00000 -0.00001 -0.00001 -0.03933 D13 0.01449 0.00000 0.00000 0.00002 0.00002 0.01451 D14 -3.08818 0.00000 0.00000 -0.00003 -0.00003 -3.08821 D15 -3.09591 0.00000 0.00000 0.00006 0.00006 -3.09585 D16 0.08460 0.00000 0.00000 0.00002 0.00002 0.08462 D17 0.33773 0.00000 0.00000 -0.00016 -0.00016 0.33757 D18 2.46607 0.00000 0.00000 -0.00016 -0.00016 2.46591 D19 -1.69083 -0.00001 0.00000 -0.00030 -0.00030 -1.69113 D20 -2.83530 0.00000 0.00000 -0.00020 -0.00020 -2.83551 D21 -0.70697 -0.00001 0.00000 -0.00020 -0.00020 -0.70717 D22 1.41932 -0.00001 0.00000 -0.00035 -0.00035 1.41898 D23 0.00054 0.00000 0.00000 -0.00001 -0.00001 0.00053 D24 -3.13883 0.00000 0.00000 -0.00002 -0.00002 -3.13885 D25 3.10262 0.00000 0.00000 0.00003 0.00003 3.10266 D26 -0.03675 0.00000 0.00000 0.00002 0.00002 -0.03673 D27 -1.28905 0.00001 0.00000 0.00019 0.00019 -1.28887 D28 0.83955 0.00000 0.00000 0.00010 0.00010 0.83964 D29 2.82576 -0.00001 0.00000 -0.00003 -0.00003 2.82574 D30 1.89173 0.00001 0.00000 0.00014 0.00014 1.89187 D31 -2.26286 0.00000 0.00000 0.00005 0.00005 -2.26281 D32 -0.27664 -0.00001 0.00000 -0.00007 -0.00007 -0.27671 D33 -0.01325 0.00000 0.00000 -0.00002 -0.00002 -0.01327 D34 3.13426 0.00000 0.00000 0.00000 0.00000 3.13425 D35 3.12613 0.00000 0.00000 -0.00001 -0.00001 3.12612 D36 -0.00955 0.00000 0.00000 0.00001 0.00001 -0.00955 D37 0.41461 0.00000 0.00000 0.00022 0.00022 0.41483 D38 2.39757 -0.00001 0.00000 0.00000 0.00000 2.39757 D39 2.59228 0.00000 0.00000 0.00021 0.00021 2.59250 D40 -1.70794 -0.00001 0.00000 0.00000 0.00000 -1.70794 D41 -1.72438 0.00001 0.00000 0.00032 0.00032 -1.72406 D42 0.25858 -0.00001 0.00000 0.00011 0.00011 0.25868 D43 -1.10384 0.00000 0.00000 -0.00002 -0.00002 -1.10386 D44 1.05446 -0.00001 0.00000 -0.00013 -0.00013 1.05433 D45 3.07643 0.00000 0.00000 0.00001 0.00001 3.07644 D46 0.46659 -0.00001 0.00000 -0.00014 -0.00014 0.46645 D47 -1.43255 0.00000 0.00000 -0.00004 -0.00004 -1.43258 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000642 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.723606D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4054 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4086 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5023 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3961 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0884 -DE/DX = 0.0 ! ! R13 R(7,10) 1.106 -DE/DX = 0.0 ! ! R14 R(10,16) 1.8414 -DE/DX = 0.0 ! ! R15 R(10,19) 1.113 -DE/DX = 0.0 ! ! R16 R(11,14) 1.107 -DE/DX = 0.0 ! ! R17 R(11,15) 1.4327 -DE/DX = 0.0 ! ! R18 R(11,18) 1.1088 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6791 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4649 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2147 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.8772 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.908 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2995 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7402 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9584 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3044 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.122 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5494 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.0386 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2166 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7066 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2331 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9394 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8274 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8997 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.0506 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0489 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.3999 -DE/DX = 0.0 ! ! A20 A(3,10,16) 113.5314 -DE/DX = 0.0 ! ! A21 A(3,10,19) 109.8995 -DE/DX = 0.0 ! ! A22 A(7,10,16) 107.2387 -DE/DX = 0.0 ! ! A23 A(7,10,19) 104.7437 -DE/DX = 0.0 ! ! A24 A(16,10,19) 108.5871 -DE/DX = 0.0 ! ! A25 A(4,11,14) 112.5763 -DE/DX = 0.0 ! ! A26 A(4,11,15) 108.9282 -DE/DX = 0.0 ! ! A27 A(4,11,18) 113.3206 -DE/DX = 0.0 ! ! A28 A(14,11,15) 109.7427 -DE/DX = 0.0 ! ! A29 A(14,11,18) 108.9714 -DE/DX = 0.0 ! ! A30 A(15,11,18) 102.8354 -DE/DX = 0.0 ! ! A31 A(11,15,16) 119.4112 -DE/DX = 0.0 ! ! A32 A(10,16,15) 101.7859 -DE/DX = 0.0 ! ! A33 A(10,16,17) 103.2401 -DE/DX = 0.0 ! ! A34 A(15,16,17) 109.5689 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.2516 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.7547 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.6624 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.1593 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.6192 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7196 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.4668 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1944 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.972 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 177.2489 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.526 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -2.2531 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.8303 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -176.9396 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -177.3827 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 4.8473 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 19.3508 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) 141.2952 -DE/DX = 0.0 ! ! D19 D(2,3,10,19) -96.8772 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) -162.4508 -DE/DX = 0.0 ! ! D21 D(4,3,10,16) -40.5063 -DE/DX = 0.0 ! ! D22 D(4,3,10,19) 81.3212 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.031 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) -179.8418 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 177.7672 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -2.1056 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -73.8573 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) 48.1024 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) 161.9043 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 108.3881 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) -129.6522 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) -15.8503 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.7592 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 179.5796 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) 179.1138 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) -0.5474 -DE/DX = 0.0 ! ! D37 D(3,10,16,15) 23.7557 -DE/DX = 0.0 ! ! D38 D(3,10,16,17) 137.3707 -DE/DX = 0.0 ! ! D39 D(7,10,16,15) 148.527 -DE/DX = 0.0 ! ! D40 D(7,10,16,17) -97.858 -DE/DX = 0.0 ! ! D41 D(19,10,16,15) -98.7997 -DE/DX = 0.0 ! ! D42 D(19,10,16,17) 14.8154 -DE/DX = 0.0 ! ! D43 D(4,11,15,16) -63.2451 -DE/DX = 0.0 ! ! D44 D(14,11,15,16) 60.416 -DE/DX = 0.0 ! ! D45 D(18,11,15,16) 176.2664 -DE/DX = 0.0 ! ! D46 D(11,15,16,10) 26.7338 -DE/DX = 0.0 ! ! D47 D(11,15,16,17) -82.079 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429396 1.405429 0.000000 4 C 2.799122 2.428410 1.408571 0.000000 5 C 2.419837 2.797776 2.433491 1.400832 0.000000 6 C 1.399498 2.423218 2.808935 2.425057 1.396103 7 H 4.032438 2.644175 2.162107 3.428098 4.586244 8 H 1.089257 2.156060 3.415343 3.888377 3.406405 9 H 2.153858 1.088364 2.165055 3.416900 3.886121 10 C 3.785919 2.503814 1.483601 2.511875 3.794795 11 C 4.300601 3.799720 2.511308 1.502278 2.523569 12 H 3.406608 3.887245 3.420756 2.161656 1.089502 13 H 2.160757 3.408840 3.897352 3.411267 2.157684 14 H 4.855223 4.259831 2.948698 2.181596 3.202455 15 O 4.926531 4.179484 2.858223 2.388672 3.544765 16 S 5.131403 4.010189 2.788070 3.133721 4.485654 17 O 6.223655 5.051544 3.795628 4.087328 5.477087 18 H 4.846203 4.600676 3.440658 2.192043 2.680513 19 H 4.297963 3.077478 2.136310 2.971798 4.227549 6 7 8 9 10 6 C 0.000000 7 H 4.827701 0.000000 8 H 2.159919 4.717648 0.000000 9 H 3.407296 2.406957 2.478082 0.000000 10 C 4.291765 1.105951 4.657945 2.715220 0.000000 11 C 3.805145 3.957966 5.389745 4.673691 2.898201 12 H 2.156208 5.544999 4.305062 4.975580 4.671061 13 H 1.088433 5.896479 2.487663 4.304327 5.380024 14 H 4.431307 4.138906 5.927486 5.048976 3.035913 15 O 4.675013 3.618023 5.977192 4.863274 2.733762 16 S 5.328213 2.412673 6.082116 4.335213 1.841415 17 O 6.403655 3.136003 7.179635 5.298893 2.602409 18 H 4.064026 5.010117 5.914952 5.555997 3.977917 19 H 4.762494 1.757369 5.144985 3.236780 1.112970 11 12 13 14 15 11 C 0.000000 12 H 2.734192 0.000000 13 H 4.679376 2.483048 0.000000 14 H 1.107048 3.384454 5.302349 0.000000 15 O 1.432685 3.858904 5.605648 2.085586 0.000000 16 S 2.689768 5.092585 6.374759 2.940022 1.679145 17 O 3.353259 6.000601 7.454072 3.113836 2.571654 18 H 1.108781 2.446188 4.752548 1.803620 1.996940 19 H 3.189303 5.041615 5.824873 2.927227 3.285201 16 17 18 19 16 S 0.000000 17 O 1.464946 0.000000 18 H 3.568219 4.208327 0.000000 19 H 2.436394 2.578212 4.294900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254631 0.6885434 0.5672812 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C8H8O2S1|JDN15|07-Mar-201 8|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.998209,-0.931078,-0.161984|C,- 1.725111,-1.489802,-0.040858|C,-0.605384,-0.665287,0.163146|C,-0.77932 8,0.731207,0.223318|C,-2.060191,1.284368,0.097888|C,-3.168724,0.455935 ,-0.086383|H,0.78945,-2.30722,-0.019067|H,-3.861965,-1.576957,-0.31445 6|H,-1.601886,-2.569718,-0.096833|C,0.737567,-1.26677,0.352282|C,0.426 615,1.614634,0.371966|H,-2.192558,2.364896,0.142089|H,-4.163413,0.8885 25,-0.176638|H,0.85349,1.582866,1.392909|O,1.418378,1.211282,-0.580032 |S,2.087782,-0.324919,-0.47273|O,3.157301,-0.325273,0.528367|H,0.23397 2,2.670713,0.094513|H,0.969562,-1.341708,1.438222||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0789678|RMSD=3.542e-009|RMSF=1.464e-005|Dipole=- 1.5616706,-0.3629291,-0.32829|PG=C01 [X(C8H8O2S1)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:06:45 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXOPJ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.998209,-0.931078,-0.161984 C,0,-1.725111,-1.489802,-0.040858 C,0,-0.605384,-0.665287,0.163146 C,0,-0.779328,0.731207,0.223318 C,0,-2.060191,1.284368,0.097888 C,0,-3.168724,0.455935,-0.086383 H,0,0.78945,-2.30722,-0.019067 H,0,-3.861965,-1.576957,-0.314456 H,0,-1.601886,-2.569718,-0.096833 C,0,0.737567,-1.26677,0.352282 C,0,0.426615,1.614634,0.371966 H,0,-2.192558,2.364896,0.142089 H,0,-4.163413,0.888525,-0.176638 H,0,0.85349,1.582866,1.392909 O,0,1.418378,1.211282,-0.580032 S,0,2.087782,-0.324919,-0.47273 O,0,3.157301,-0.325273,0.528367 H,0,0.233972,2.670713,0.094513 H,0,0.969562,-1.341708,1.438222 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3956 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4054 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4086 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5023 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3961 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.106 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.8414 calculate D2E/DX2 analytically ! ! R15 R(10,19) 1.113 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.107 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.4327 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.1088 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6791 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4649 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2147 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.8772 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.908 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2995 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7402 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9584 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3044 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.122 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5494 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.0386 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2166 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7066 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2331 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9394 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8274 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8997 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.0506 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0489 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.3999 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 113.5314 calculate D2E/DX2 analytically ! ! A21 A(3,10,19) 109.8995 calculate D2E/DX2 analytically ! ! A22 A(7,10,16) 107.2387 calculate D2E/DX2 analytically ! ! A23 A(7,10,19) 104.7437 calculate D2E/DX2 analytically ! ! A24 A(16,10,19) 108.5871 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 112.5763 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 108.9282 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 113.3206 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 109.7427 calculate D2E/DX2 analytically ! ! A29 A(14,11,18) 108.9714 calculate D2E/DX2 analytically ! ! A30 A(15,11,18) 102.8354 calculate D2E/DX2 analytically ! ! A31 A(11,15,16) 119.4112 calculate D2E/DX2 analytically ! ! A32 A(10,16,15) 101.7859 calculate D2E/DX2 analytically ! ! A33 A(10,16,17) 103.2401 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 109.5689 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.2516 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.7547 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.6624 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.1593 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.6192 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7196 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.4668 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1944 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.972 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 177.2489 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.526 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -2.2531 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.8303 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -176.9396 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -177.3827 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 4.8473 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 19.3508 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) 141.2952 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,19) -96.8772 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) -162.4508 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,16) -40.5063 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,19) 81.3212 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.031 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.8418 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 177.7672 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -2.1056 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -73.8573 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) 48.1024 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) 161.9043 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 108.3881 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) -129.6522 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) -15.8503 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.7592 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) 179.5796 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) 179.1138 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) -0.5474 calculate D2E/DX2 analytically ! ! D37 D(3,10,16,15) 23.7557 calculate D2E/DX2 analytically ! ! D38 D(3,10,16,17) 137.3707 calculate D2E/DX2 analytically ! ! D39 D(7,10,16,15) 148.527 calculate D2E/DX2 analytically ! ! D40 D(7,10,16,17) -97.858 calculate D2E/DX2 analytically ! ! D41 D(19,10,16,15) -98.7997 calculate D2E/DX2 analytically ! ! D42 D(19,10,16,17) 14.8154 calculate D2E/DX2 analytically ! ! D43 D(4,11,15,16) -63.2451 calculate D2E/DX2 analytically ! ! D44 D(14,11,15,16) 60.416 calculate D2E/DX2 analytically ! ! D45 D(18,11,15,16) 176.2664 calculate D2E/DX2 analytically ! ! D46 D(11,15,16,10) 26.7338 calculate D2E/DX2 analytically ! ! D47 D(11,15,16,17) -82.079 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 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395572 0.000000 3 C 2.429396 1.405429 0.000000 4 C 2.799122 2.428410 1.408571 0.000000 5 C 2.419837 2.797776 2.433491 1.400832 0.000000 6 C 1.399498 2.423218 2.808935 2.425057 1.396103 7 H 4.032438 2.644175 2.162107 3.428098 4.586244 8 H 1.089257 2.156060 3.415343 3.888377 3.406405 9 H 2.153858 1.088364 2.165055 3.416900 3.886121 10 C 3.785919 2.503814 1.483601 2.511875 3.794795 11 C 4.300601 3.799720 2.511308 1.502278 2.523569 12 H 3.406608 3.887245 3.420756 2.161656 1.089502 13 H 2.160757 3.408840 3.897352 3.411267 2.157684 14 H 4.855223 4.259831 2.948698 2.181596 3.202455 15 O 4.926531 4.179484 2.858223 2.388672 3.544765 16 S 5.131403 4.010189 2.788070 3.133721 4.485654 17 O 6.223655 5.051544 3.795628 4.087328 5.477087 18 H 4.846203 4.600676 3.440658 2.192043 2.680513 19 H 4.297963 3.077478 2.136310 2.971798 4.227549 6 7 8 9 10 6 C 0.000000 7 H 4.827701 0.000000 8 H 2.159919 4.717648 0.000000 9 H 3.407296 2.406957 2.478082 0.000000 10 C 4.291765 1.105951 4.657945 2.715220 0.000000 11 C 3.805145 3.957966 5.389745 4.673691 2.898201 12 H 2.156208 5.544999 4.305062 4.975580 4.671061 13 H 1.088433 5.896479 2.487663 4.304327 5.380024 14 H 4.431307 4.138906 5.927486 5.048976 3.035913 15 O 4.675013 3.618023 5.977192 4.863274 2.733762 16 S 5.328213 2.412673 6.082116 4.335213 1.841415 17 O 6.403655 3.136003 7.179635 5.298893 2.602409 18 H 4.064026 5.010117 5.914952 5.555997 3.977917 19 H 4.762494 1.757369 5.144985 3.236780 1.112970 11 12 13 14 15 11 C 0.000000 12 H 2.734192 0.000000 13 H 4.679376 2.483048 0.000000 14 H 1.107048 3.384454 5.302349 0.000000 15 O 1.432685 3.858904 5.605648 2.085586 0.000000 16 S 2.689768 5.092585 6.374759 2.940022 1.679145 17 O 3.353259 6.000601 7.454072 3.113836 2.571654 18 H 1.108781 2.446188 4.752548 1.803620 1.996940 19 H 3.189303 5.041615 5.824873 2.927227 3.285201 16 17 18 19 16 S 0.000000 17 O 1.464946 0.000000 18 H 3.568219 4.208327 0.000000 19 H 2.436394 2.578212 4.294900 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998209 -0.931078 -0.161984 2 6 0 -1.725111 -1.489802 -0.040858 3 6 0 -0.605384 -0.665287 0.163146 4 6 0 -0.779328 0.731207 0.223318 5 6 0 -2.060191 1.284368 0.097888 6 6 0 -3.168724 0.455935 -0.086383 7 1 0 0.789450 -2.307220 -0.019067 8 1 0 -3.861965 -1.576957 -0.314456 9 1 0 -1.601886 -2.569718 -0.096833 10 6 0 0.737567 -1.266770 0.352282 11 6 0 0.426615 1.614634 0.371966 12 1 0 -2.192558 2.364896 0.142089 13 1 0 -4.163413 0.888525 -0.176638 14 1 0 0.853490 1.582866 1.392909 15 8 0 1.418378 1.211282 -0.580032 16 16 0 2.087782 -0.324919 -0.472730 17 8 0 3.157301 -0.325273 0.528367 18 1 0 0.233972 2.670713 0.094513 19 1 0 0.969562 -1.341708 1.438222 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254631 0.6885434 0.5672812 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.665794183384 -1.759482078308 -0.306105161694 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.259987716304 -2.815317634644 -0.077210194122 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 -1.144010205104 -1.257210279057 0.308301495892 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 -1.472716494505 1.381780956190 0.422010096760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.893196685935 2.427103967344 0.184981747912 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.988020603457 0.861592662901 -0.163239976321 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.491843781714 -4.360014210385 -0.036031171960 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -7.298056576810 -2.980016359140 -0.594235484627 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.027126393804 -4.856063141730 -0.182987614410 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 1.393799294400 -2.393848646766 0.665716737761 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 0.806185654799 3.051215843330 0.702914106961 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 -4.143333884639 4.469005988350 0.268509532711 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 -7.867710328656 1.679069456727 -0.333797208445 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 1.612862492473 2.991182952300 2.632216774247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 2.680346046214 2.288990862664 -1.096101392094 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 3.945336022098 -0.614008424116 -0.893329998583 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 5.966434025957 -0.614677565657 0.998469163870 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 0.442143319629 5.046915960171 0.178603922213 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 1.832206296093 -2.535460982429 2.717845934507 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 341.0985846998 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jdn15\Desktop\Gauss\EX3\EXOPJ.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) = -0.789677691258E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-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=3.08D+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=8.89D-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=5.70D-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=2.20D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-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 -- -1.16076 -1.11124 -1.07102 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78787 -0.71639 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60929 -0.58625 -0.56340 Alpha occ. eigenvalues -- -0.54422 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45466 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36564 -0.35813 -0.32692 Alpha virt. eigenvalues -- -0.00415 -0.00126 0.01079 0.03006 0.04476 Alpha virt. eigenvalues -- 0.08390 0.11190 0.12388 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17406 0.17636 0.18299 Alpha virt. eigenvalues -- 0.19064 0.19572 0.19954 0.20470 0.20770 Alpha virt. eigenvalues -- 0.20974 0.21367 0.21553 0.21826 0.22188 Alpha virt. eigenvalues -- 0.22962 0.23363 0.26551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16076 -1.11124 -1.07102 -1.00380 -0.98288 1 1 C 1S 0.02876 0.30696 -0.21949 -0.15094 0.36059 2 1PX 0.01696 0.09890 -0.04658 0.06042 0.04427 3 1PY 0.00711 0.06949 -0.03944 -0.11450 -0.02410 4 1PZ 0.00254 0.01730 -0.00892 0.00020 0.00381 5 2 C 1S 0.05803 0.32381 -0.18363 0.18952 0.29206 6 1PX 0.02541 -0.00042 0.03873 0.16877 -0.10624 7 1PY 0.02353 0.12509 -0.04906 -0.00472 0.00592 8 1PZ 0.00425 0.00908 -0.00018 0.02316 -0.01413 9 3 C 1S 0.15787 0.36639 -0.05461 0.40561 -0.04543 10 1PX 0.04853 -0.09680 0.08977 0.10178 -0.07742 11 1PY 0.02175 0.06031 0.05202 -0.11171 -0.16543 12 1PZ 0.00247 -0.00850 0.00767 0.01284 -0.02783 13 4 C 1S 0.13601 0.38618 0.06594 -0.01077 -0.39834 14 1PX 0.04637 -0.06546 0.14798 0.11088 -0.00920 15 1PY -0.02670 -0.06330 0.06626 -0.16877 -0.10189 16 1PZ -0.00316 -0.01560 0.00180 0.01138 -0.01945 17 5 C 1S 0.04603 0.33292 -0.11002 -0.30112 -0.25327 18 1PX 0.02292 0.03503 0.06216 0.06709 -0.15220 19 1PY -0.01831 -0.11932 0.06336 0.03181 -0.03081 20 1PZ 0.00044 -0.00344 0.00726 0.01172 -0.02349 21 6 C 1S 0.02681 0.30639 -0.20256 -0.33282 0.12053 22 1PX 0.01670 0.11472 -0.04471 -0.04998 -0.05323 23 1PY -0.00480 -0.04468 0.04222 -0.01899 -0.15161 24 1PZ 0.00145 0.01053 -0.00318 -0.00640 -0.01721 25 7 H 1S 0.07885 0.03203 -0.02010 0.19530 0.00347 26 8 H 1S 0.00603 0.08676 -0.07200 -0.05847 0.15380 27 9 H 1S 0.01993 0.09408 -0.05956 0.10094 0.12467 28 10 C 1S 0.23183 0.08731 -0.01237 0.44148 -0.02795 29 1PX 0.04996 -0.09981 -0.01376 -0.11243 0.00174 30 1PY 0.07259 0.02399 0.02890 0.01408 -0.02586 31 1PZ -0.02513 -0.00378 -0.00260 -0.01309 -0.01612 32 11 C 1S 0.16108 0.18118 0.35696 -0.09946 -0.26658 33 1PX 0.04586 -0.04940 0.10920 -0.02853 0.18797 34 1PY -0.07156 -0.05001 -0.06429 -0.03240 0.00294 35 1PZ -0.03866 -0.02533 -0.10943 0.04069 -0.06856 36 12 H 1S 0.01367 0.09940 -0.02196 -0.12627 -0.12382 37 13 H 1S 0.00537 0.08616 -0.06560 -0.13327 0.04953 38 14 H 1S 0.07069 0.06275 0.13003 -0.02913 -0.11227 39 15 O 1S 0.32448 0.07930 0.59725 -0.20604 0.41887 40 1PX -0.00071 -0.07352 -0.13744 0.01273 0.07846 41 1PY -0.12122 0.02224 -0.00706 -0.02898 -0.08756 42 1PZ 0.09597 0.03310 0.14163 -0.03828 -0.01340 43 16 S 1S 0.57421 -0.15234 -0.08838 0.02189 0.06612 44 1PX 0.05108 -0.11351 -0.18556 -0.14063 -0.07106 45 1PY 0.06724 0.00461 0.12780 -0.09937 0.12194 46 1PZ 0.23582 -0.07906 -0.09898 -0.00711 -0.05456 47 1D 0 -0.00359 -0.00595 -0.01748 -0.00593 -0.01521 48 1D+1 0.04781 -0.02847 -0.03677 -0.02839 -0.00840 49 1D-1 -0.00692 0.00252 0.00420 -0.00690 -0.00313 50 1D+2 0.02409 -0.01123 -0.02687 -0.00096 -0.02385 51 1D-2 -0.00738 0.00014 -0.01541 0.01637 -0.01551 52 17 O 1S 0.47036 -0.24412 -0.33612 -0.18710 -0.13292 53 1PX -0.21752 0.08174 0.08819 0.02086 0.01672 54 1PY 0.00878 0.00105 0.02103 -0.02019 0.02143 55 1PZ -0.16667 0.07859 0.09289 0.04596 0.01479 56 18 H 1S 0.04341 0.06850 0.13032 -0.06316 -0.12691 57 19 H 1S 0.09755 0.02877 -0.01016 0.17640 -0.02085 6 7 8 9 10 O O O O O Eigenvalues -- -0.91674 -0.87000 -0.80695 -0.78787 -0.71639 1 1 C 1S 0.17638 0.28047 0.23755 -0.01785 -0.21939 2 1PX 0.10662 -0.14615 -0.04364 0.16232 0.08421 3 1PY -0.16705 0.07091 -0.06239 -0.24044 0.11834 4 1PZ 0.00224 -0.01260 -0.01120 0.00251 0.01725 5 2 C 1S 0.32384 -0.12598 -0.09532 0.30210 0.15642 6 1PX -0.07453 -0.14316 -0.21464 -0.09911 0.21977 7 1PY -0.00019 -0.05844 0.04700 -0.17916 0.00723 8 1PZ -0.00819 -0.01995 -0.03022 -0.02771 0.02221 9 3 C 1S 0.03804 -0.19598 -0.10123 -0.27448 0.12800 10 1PX -0.16200 0.19739 0.00121 -0.07488 -0.12843 11 1PY -0.00854 -0.07629 0.25815 -0.21611 -0.11417 12 1PZ -0.01755 0.03058 -0.00459 -0.03355 -0.04553 13 4 C 1S 0.05669 -0.17346 0.25406 -0.09612 -0.17863 14 1PX 0.13362 0.18468 0.06765 -0.15523 0.13892 15 1PY 0.02203 0.13589 -0.00412 0.31346 -0.07400 16 1PZ 0.01779 0.03734 0.02035 -0.00028 0.03974 17 5 C 1S -0.28709 -0.14611 -0.15186 0.30067 -0.08861 18 1PX 0.13715 -0.12514 0.20325 0.07303 -0.25779 19 1PY 0.02349 0.02720 -0.04590 0.17447 -0.01066 20 1PZ 0.01759 -0.01248 0.02565 0.01940 -0.02291 21 6 C 1S -0.28157 0.24807 -0.14414 -0.21350 0.20146 22 1PX -0.03769 -0.12614 -0.02548 0.12824 -0.07096 23 1PY -0.14868 -0.12469 -0.20580 0.14122 0.16124 24 1PZ -0.01415 -0.02343 -0.01595 0.02445 0.00488 25 7 H 1S -0.12405 0.16193 -0.12579 0.10702 -0.16382 26 8 H 1S 0.08699 0.16956 0.14883 0.00044 -0.18705 27 9 H 1S 0.14145 -0.02959 -0.08494 0.23689 0.07996 28 10 C 1S -0.28665 0.31373 -0.14189 0.07443 -0.24164 29 1PX -0.05843 0.08874 0.15011 0.15336 -0.05041 30 1PY -0.01344 -0.04476 0.14043 -0.10900 0.12978 31 1PZ 0.02107 0.02314 -0.06145 -0.02969 -0.11052 32 11 C 1S 0.31053 0.33306 -0.01340 0.07122 0.21295 33 1PX 0.00175 0.02232 -0.18110 -0.04598 0.06378 34 1PY 0.03847 0.07007 -0.11168 0.11511 0.06738 35 1PZ 0.00345 0.05451 0.10452 0.03117 0.19308 36 12 H 1S -0.12458 -0.03933 -0.10994 0.23389 -0.02781 37 13 H 1S -0.13969 0.15049 -0.09803 -0.13265 0.17186 38 14 H 1S 0.13598 0.17823 0.01080 0.03744 0.21809 39 15 O 1S -0.08161 -0.24100 -0.18903 -0.03704 -0.21665 40 1PX -0.12564 -0.14569 0.12047 0.04656 0.07217 41 1PY 0.17255 0.12114 -0.27940 -0.04130 -0.12830 42 1PZ 0.09062 0.11299 -0.06056 -0.01223 0.11154 43 16 S 1S -0.20957 0.00605 0.35375 0.19673 0.25814 44 1PX 0.19605 -0.07573 -0.12616 -0.06242 0.00124 45 1PY -0.01402 -0.17742 0.06906 -0.03579 0.08589 46 1PZ 0.04199 0.06661 -0.04781 -0.01069 -0.03123 47 1D 0 0.01998 0.00819 -0.01539 -0.00485 -0.00504 48 1D+1 0.03285 -0.02206 -0.01751 -0.01246 0.00230 49 1D-1 0.01440 -0.00146 -0.00644 -0.00707 0.01451 50 1D+2 0.02435 0.01441 -0.01968 -0.01307 -0.00417 51 1D-2 -0.00109 0.02691 -0.01247 0.00625 -0.01047 52 17 O 1S 0.31406 -0.07837 -0.33259 -0.20427 -0.23218 53 1PX 0.00814 -0.01854 -0.07705 -0.05524 -0.09305 54 1PY 0.00214 -0.04316 0.02072 -0.01352 0.04748 55 1PZ -0.02551 0.02750 -0.05334 -0.03206 -0.10499 56 18 H 1S 0.15126 0.17107 -0.06162 0.10111 0.10232 57 19 H 1S -0.11915 0.16348 -0.08575 0.03910 -0.18520 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60929 -0.58625 -0.56340 1 1 C 1S -0.04388 0.03948 -0.01472 0.16539 -0.07922 2 1PX 0.23815 0.04745 -0.18842 -0.20307 -0.16002 3 1PY 0.16287 0.14730 0.20894 -0.15630 -0.11245 4 1PZ 0.03350 0.05027 -0.02942 -0.03815 0.04219 5 2 C 1S -0.02845 -0.07736 -0.02610 -0.15236 0.04473 6 1PX -0.04230 0.01779 0.28547 0.02482 0.05356 7 1PY 0.25415 0.16386 0.03797 0.20102 -0.19317 8 1PZ -0.00351 0.07821 -0.00045 0.01505 0.10870 9 3 C 1S -0.06735 -0.02073 0.04973 0.24098 -0.01295 10 1PX -0.20588 -0.05656 -0.10256 0.10633 -0.13909 11 1PY 0.07933 -0.11087 -0.20047 -0.03964 0.13027 12 1PZ -0.05996 0.13008 -0.11350 0.00717 0.19619 13 4 C 1S -0.06883 -0.06142 0.07107 -0.17178 0.13844 14 1PX -0.17981 -0.16751 -0.08888 -0.11997 -0.11037 15 1PY -0.12340 0.05308 0.20597 -0.14749 -0.10515 16 1PZ -0.07945 0.15586 -0.08179 -0.02471 0.11190 17 5 C 1S -0.03854 -0.00080 -0.09833 0.15335 -0.04271 18 1PX 0.01325 0.08745 0.26089 -0.02147 0.09936 19 1PY -0.25874 -0.11428 -0.00207 0.28915 -0.06211 20 1PZ -0.03410 0.07926 -0.00727 0.01131 0.08538 21 6 C 1S -0.03646 -0.03900 0.04949 -0.17760 0.03598 22 1PX 0.26430 0.14683 -0.19859 0.03450 -0.24576 23 1PY -0.10012 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0.00000 0.98820 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 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 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85110 37 13 H 1S 0.00000 0.84914 38 14 H 1S 0.00000 0.00000 0.86160 39 15 O 1S 0.00000 0.00000 0.00000 1.86895 40 1PX 0.00000 0.00000 0.00000 0.00000 1.59180 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 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.50876 42 1PZ 0.00000 1.58924 43 16 S 1S 0.00000 0.00000 1.83799 44 1PX 0.00000 0.00000 0.00000 0.77501 45 1PY 0.00000 0.00000 0.00000 0.00000 0.76267 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.04873 47 1D 0 0.00000 0.08572 48 1D+1 0.00000 0.00000 0.07035 49 1D-1 0.00000 0.00000 0.00000 0.03368 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.06077 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.10475 52 17 O 1S 0.00000 1.88505 53 1PX 0.00000 0.00000 1.49467 54 1PY 0.00000 0.00000 0.00000 1.70006 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.62380 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 0.84543 57 19 H 1S 0.00000 0.79083 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02442 3 1PY 1.00302 4 1PZ 0.97847 5 2 C 1S 1.10880 6 1PX 0.98438 7 1PY 1.07204 8 1PZ 1.04237 9 3 C 1S 1.07995 10 1PX 0.91867 11 1PY 0.94564 12 1PZ 0.95998 13 4 C 1S 1.10264 14 1PX 0.97784 15 1PY 0.98106 16 1PZ 1.03889 17 5 C 1S 1.10612 18 1PX 0.96975 19 1PY 1.06337 20 1PZ 0.98586 21 6 C 1S 1.10529 22 1PX 1.05163 23 1PY 0.99163 24 1PZ 1.01819 25 7 H 1S 0.81136 26 8 H 1S 0.85413 27 9 H 1S 0.84641 28 10 C 1S 1.13564 29 1PX 1.09589 30 1PY 1.17204 31 1PZ 1.20839 32 11 C 1S 1.09788 33 1PX 0.88607 34 1PY 1.04864 35 1PZ 0.98820 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 H 1S 0.86160 39 15 O 1S 1.86895 40 1PX 1.59180 41 1PY 1.50876 42 1PZ 1.58924 43 16 S 1S 1.83799 44 1PX 0.77501 45 1PY 0.76267 46 1PZ 1.04873 47 1D 0 0.08572 48 1D+1 0.07035 49 1D-1 0.03368 50 1D+2 0.06077 51 1D-2 0.10475 52 17 O 1S 1.88505 53 1PX 1.49467 54 1PY 1.70006 55 1PZ 1.62380 56 18 H 1S 0.84543 57 19 H 1S 0.79083 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111161 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207592 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904243 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166736 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811362 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854128 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611962 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020780 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851099 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849143 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.861596 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.558746 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.779661 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.703583 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845425 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.790831 Mulliken charges: 1 1 C -0.111161 2 C -0.207592 3 C 0.095757 4 C -0.100426 5 C -0.125113 6 C -0.166736 7 H 0.188638 8 H 0.145872 9 H 0.153587 10 C -0.611962 11 C -0.020780 12 H 0.148901 13 H 0.150857 14 H 0.138404 15 O -0.558746 16 S 1.220339 17 O -0.703583 18 H 0.154575 19 H 0.209169 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034712 2 C -0.054005 3 C 0.095757 4 C -0.100426 5 C 0.023788 6 C -0.015879 10 C -0.214156 11 C 0.272198 15 O -0.558746 16 S 1.220339 17 O -0.703583 APT charges: 1 1 C -0.104391 2 C -0.271618 3 C 0.210399 4 C -0.146017 5 C -0.105634 6 C -0.263765 7 H 0.214063 8 H 0.181973 9 H 0.180914 10 C -0.821092 11 C 0.101512 12 H 0.173425 13 H 0.194145 14 H 0.108401 15 O -0.760393 16 S 1.587753 17 O -0.817117 18 H 0.129590 19 H 0.207828 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077582 2 C -0.090704 3 C 0.210399 4 C -0.146017 5 C 0.067791 6 C -0.069619 10 C -0.399202 11 C 0.339503 15 O -0.760393 16 S 1.587753 17 O -0.817117 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9694 Y= -0.9225 Z= -0.8344 Tot= 4.1597 N-N= 3.410985846998D+02 E-N=-6.104148482961D+02 KE=-3.436850345436D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160758 -0.937648 2 O -1.111244 -1.081567 3 O -1.071023 -0.934236 4 O -1.003801 -0.991774 5 O -0.982882 -0.937157 6 O -0.916737 -0.877250 7 O -0.869996 -0.845256 8 O -0.806948 -0.725383 9 O -0.787871 -0.763356 10 O -0.716390 -0.688439 11 O -0.653324 -0.584956 12 O -0.620932 -0.557282 13 O -0.609292 -0.553376 14 O -0.586250 -0.580567 15 O -0.563397 -0.506789 16 O -0.544219 -0.499003 17 O -0.535621 -0.487204 18 O -0.528071 -0.496009 19 O -0.518417 -0.443242 20 O -0.494417 -0.437660 21 O -0.475209 -0.434423 22 O -0.468354 -0.425761 23 O -0.454661 -0.354880 24 O -0.449172 -0.417621 25 O -0.406905 -0.288817 26 O -0.399292 -0.284483 27 O -0.365643 -0.389278 28 O -0.358132 -0.384339 29 O -0.326919 -0.276496 30 V -0.004149 -0.254680 31 V -0.001263 -0.276144 32 V 0.010785 -0.144369 33 V 0.030060 -0.154841 34 V 0.044758 -0.118406 35 V 0.083899 -0.235342 36 V 0.111896 -0.148622 37 V 0.123883 -0.198447 38 V 0.133855 -0.196855 39 V 0.157430 -0.230076 40 V 0.164699 -0.216558 41 V 0.169266 -0.171542 42 V 0.174062 -0.205532 43 V 0.176357 -0.224016 44 V 0.182987 -0.226065 45 V 0.190637 -0.240608 46 V 0.195716 -0.245634 47 V 0.199538 -0.257216 48 V 0.204701 -0.250314 49 V 0.207699 -0.124664 50 V 0.209738 -0.209799 51 V 0.213668 -0.151206 52 V 0.215533 -0.228914 53 V 0.218258 -0.228644 54 V 0.221883 -0.191958 55 V 0.229620 -0.122908 56 V 0.233628 -0.106219 57 V 0.265505 -0.030356 Total kinetic energy from orbitals=-3.436850345436D+01 Exact polarizability: 142.006 -3.482 102.862 8.202 -0.302 38.572 Approx polarizability: 106.377 -5.824 95.498 10.280 -0.279 30.854 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.2136 -0.5993 -0.0563 0.8139 0.9224 1.4477 Low frequencies --- 46.0331 115.6295 147.1013 Diagonal vibrational polarizability: 36.9417164 35.4339064 54.3634738 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 -- 46.0330 115.6295 147.1013 Red. masses -- 5.4229 4.9249 3.6102 Frc consts -- 0.0068 0.0388 0.0460 IR Inten -- 4.5139 3.4778 5.3389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.11 -0.06 -0.05 0.21 0.00 0.04 0.03 2 6 -0.03 0.01 -0.05 -0.04 -0.02 0.16 -0.04 -0.02 0.16 3 6 0.00 -0.02 -0.13 -0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.02 -0.02 -0.06 -0.02 0.00 -0.14 0.04 -0.05 0.08 5 6 0.01 0.00 0.10 -0.02 -0.01 -0.20 0.09 0.01 -0.10 6 6 -0.02 0.02 0.19 -0.04 -0.03 -0.03 0.07 0.06 -0.17 7 1 -0.05 -0.01 -0.49 -0.02 0.05 -0.36 -0.03 -0.03 -0.27 8 1 -0.06 0.04 0.17 -0.08 -0.07 0.42 -0.03 0.07 0.05 9 1 -0.05 0.01 -0.11 -0.05 -0.03 0.31 -0.10 -0.03 0.28 10 6 -0.01 -0.09 -0.25 -0.01 -0.01 -0.18 0.01 -0.09 -0.09 11 6 0.02 -0.01 -0.14 -0.06 0.03 0.01 0.07 -0.10 0.16 12 1 0.03 0.00 0.16 -0.02 0.00 -0.36 0.15 0.02 -0.19 13 1 -0.02 0.04 0.32 -0.04 -0.04 -0.06 0.11 0.11 -0.36 14 1 0.05 0.05 -0.15 -0.23 0.03 0.08 0.17 -0.32 0.11 15 8 0.01 -0.05 -0.15 0.13 0.12 0.19 -0.08 -0.01 -0.04 16 16 0.09 0.01 0.04 0.04 0.08 -0.01 -0.02 0.02 -0.05 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 -- 236.6550 270.7919 296.5233 Red. masses -- 3.8945 4.8866 5.1648 Frc consts -- 0.1285 0.2111 0.2676 IR Inten -- 13.4357 3.2023 19.9713 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 -0.12 -0.09 0.06 -0.08 0.01 0.02 -0.05 2 6 0.07 0.00 0.13 -0.12 0.03 0.10 -0.02 -0.04 0.01 3 6 0.04 0.05 0.15 -0.05 -0.03 0.05 0.02 -0.09 0.02 4 6 0.02 0.04 0.14 -0.08 -0.03 0.06 0.11 -0.08 -0.03 5 6 -0.01 -0.01 0.13 -0.08 0.00 0.10 0.11 -0.05 0.05 6 6 0.05 -0.04 -0.11 -0.09 0.06 -0.09 0.08 0.02 0.03 7 1 -0.05 0.04 -0.27 -0.07 0.04 -0.42 -0.04 -0.14 -0.10 8 1 0.13 -0.05 -0.31 -0.08 0.07 -0.20 -0.01 0.07 -0.13 9 1 0.10 0.00 0.24 -0.17 0.02 0.20 -0.07 -0.05 0.03 10 6 0.02 -0.02 -0.08 -0.01 -0.06 -0.10 -0.03 -0.17 0.01 11 6 -0.02 0.13 -0.09 -0.09 0.00 -0.07 -0.03 0.12 -0.13 12 1 -0.07 -0.03 0.23 -0.05 0.00 0.21 0.15 -0.04 0.10 13 1 0.05 -0.06 -0.29 -0.06 0.09 -0.22 0.10 0.07 0.06 14 1 0.05 0.37 -0.12 -0.13 0.21 -0.06 -0.17 0.49 -0.05 15 8 -0.04 0.02 -0.07 -0.04 -0.10 0.04 0.21 0.13 0.16 16 16 -0.02 0.05 -0.03 0.12 -0.01 0.08 -0.15 -0.06 0.01 17 8 -0.11 -0.21 0.07 0.30 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 -- 341.0986 351.3912 431.1404 Red. masses -- 3.8838 4.5204 3.4657 Frc consts -- 0.2662 0.3289 0.3796 IR Inten -- 7.6351 13.0530 39.4535 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.06 0.07 -0.01 -0.07 -0.08 -0.01 0.06 0.07 2 6 0.16 0.08 -0.07 0.00 0.02 0.15 0.00 0.03 -0.08 3 6 0.06 0.18 0.01 -0.04 0.11 -0.04 0.04 -0.05 0.07 4 6 -0.03 0.17 0.05 -0.06 0.11 -0.06 -0.05 -0.07 0.14 5 6 -0.07 0.05 -0.10 -0.14 0.00 0.15 -0.01 0.01 -0.05 6 6 0.00 -0.07 0.01 -0.07 -0.07 -0.07 -0.04 0.07 -0.03 7 1 -0.23 0.00 -0.37 -0.11 0.05 0.15 0.09 -0.06 0.27 8 1 0.15 -0.15 0.19 0.04 -0.11 -0.19 -0.02 0.05 0.17 9 1 0.29 0.10 -0.20 0.05 0.01 0.42 -0.03 0.04 -0.30 10 6 -0.03 -0.08 -0.09 -0.03 0.12 -0.05 0.10 0.02 0.00 11 6 0.01 0.11 0.07 0.08 -0.06 0.02 -0.13 0.03 -0.01 12 1 -0.16 0.05 -0.26 -0.26 -0.03 0.40 0.08 0.03 -0.21 13 1 -0.04 -0.17 0.02 -0.08 -0.12 -0.16 -0.02 0.07 -0.12 14 1 0.01 0.12 0.07 -0.01 -0.23 0.06 -0.18 0.41 0.01 15 8 -0.07 -0.11 0.07 0.19 0.00 0.09 -0.03 -0.10 0.15 16 16 -0.05 -0.11 0.03 0.06 -0.11 -0.11 0.09 -0.03 -0.13 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 -- 445.6384 468.5958 558.3382 Red. masses -- 3.0382 3.5938 4.0367 Frc consts -- 0.3555 0.4649 0.7414 IR Inten -- 9.8969 0.2456 5.8742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 -0.13 -0.14 -0.10 0.14 -0.03 -0.09 -0.10 2 6 -0.04 0.03 -0.02 -0.08 -0.01 -0.14 -0.09 -0.15 0.06 3 6 -0.06 0.01 0.26 -0.10 0.02 0.02 -0.15 0.01 -0.09 4 6 -0.02 0.02 0.06 0.05 0.03 0.22 0.08 0.04 0.07 5 6 -0.03 -0.03 -0.15 0.01 -0.08 0.04 0.13 0.05 -0.07 6 6 -0.08 -0.04 0.16 0.01 -0.07 -0.14 0.19 -0.07 0.11 7 1 -0.11 0.07 -0.21 -0.07 0.07 -0.02 -0.07 0.09 0.07 8 1 0.00 -0.02 -0.42 -0.19 -0.10 0.43 -0.11 0.07 -0.28 9 1 0.01 0.04 -0.21 0.02 0.02 -0.43 -0.04 -0.15 0.26 10 6 -0.02 0.00 0.01 -0.09 0.06 -0.01 -0.12 0.15 -0.10 11 6 0.06 -0.04 -0.02 0.13 0.03 -0.01 0.03 0.11 0.06 12 1 -0.01 -0.01 -0.49 -0.05 -0.08 -0.04 0.08 0.04 -0.24 13 1 -0.11 -0.05 0.42 0.08 0.02 -0.45 0.18 -0.02 0.30 14 1 0.09 -0.11 -0.03 0.27 0.15 -0.07 0.05 0.36 0.05 15 8 0.10 0.04 -0.03 0.11 0.07 -0.08 -0.08 -0.13 0.07 16 16 0.04 0.01 -0.03 0.01 0.00 0.02 0.02 0.01 -0.01 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 -- 578.4742 643.4328 692.1731 Red. masses -- 5.4943 7.7069 4.5197 Frc consts -- 1.0833 1.8799 1.2758 IR Inten -- 5.6449 72.1957 23.6654 Atom AN X Y Z X Y Z X Y Z 1 6 -0.22 -0.02 -0.08 0.05 0.03 -0.03 0.09 0.08 -0.03 2 6 -0.08 0.25 0.06 0.00 -0.06 0.05 0.06 0.02 0.08 3 6 0.14 0.02 -0.13 0.00 -0.02 -0.10 0.08 -0.01 -0.21 4 6 0.18 0.03 -0.01 -0.05 -0.04 0.16 -0.06 -0.06 0.28 5 6 0.05 -0.28 -0.05 0.00 0.03 -0.05 -0.05 -0.04 -0.06 6 6 -0.17 -0.06 0.01 0.00 0.03 0.05 -0.14 0.04 0.05 7 1 0.11 -0.16 0.24 -0.03 -0.09 0.17 0.25 0.04 0.05 8 1 -0.11 -0.15 -0.10 0.04 0.07 -0.17 0.16 -0.01 -0.18 9 1 -0.11 0.22 0.33 -0.05 -0.07 0.15 -0.03 0.00 0.30 10 6 0.09 -0.11 0.04 0.02 0.01 -0.08 0.08 0.10 -0.11 11 6 0.09 0.19 0.11 -0.13 0.11 0.06 0.06 -0.14 -0.04 12 1 0.01 -0.27 -0.01 0.06 0.05 -0.32 0.07 0.00 -0.50 13 1 -0.09 0.15 0.20 -0.01 -0.01 0.08 -0.16 -0.02 0.03 14 1 0.15 0.26 0.07 0.00 0.09 0.00 0.21 0.08 -0.10 15 8 -0.09 -0.02 0.01 -0.13 0.44 -0.12 0.12 -0.06 -0.03 16 16 0.02 0.00 -0.02 0.09 -0.25 0.01 -0.10 0.03 0.07 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 -- 742.8449 798.3840 831.0080 Red. masses -- 4.8030 1.2224 5.2352 Frc consts -- 1.5616 0.4591 2.1301 IR Inten -- 26.7698 49.9492 8.1521 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.03 -0.02 -0.01 0.06 -0.22 -0.17 -0.06 2 6 -0.01 0.04 -0.01 0.00 0.01 0.05 -0.05 0.27 -0.01 3 6 0.01 -0.03 0.14 0.01 0.00 -0.02 0.10 0.08 -0.06 4 6 0.07 -0.06 -0.14 0.00 0.01 -0.04 -0.07 -0.02 0.08 5 6 0.08 -0.12 0.03 0.00 0.00 0.05 0.06 0.15 0.03 6 6 -0.01 0.01 -0.01 0.01 -0.01 0.06 0.27 -0.12 0.04 7 1 0.20 0.39 -0.39 0.01 -0.11 0.18 0.07 0.05 -0.12 8 1 -0.02 0.01 -0.08 0.06 0.03 -0.54 -0.23 -0.13 0.05 9 1 0.01 0.06 -0.35 0.06 0.04 -0.40 0.12 0.25 0.28 10 6 0.20 0.37 -0.16 -0.01 -0.05 -0.03 0.11 0.00 0.05 11 6 -0.02 0.00 -0.01 -0.01 0.01 -0.02 -0.14 -0.19 -0.09 12 1 0.14 -0.11 0.14 0.03 0.02 -0.34 -0.02 0.14 -0.22 13 1 0.07 0.15 -0.11 0.08 0.04 -0.55 0.31 0.02 0.02 14 1 -0.13 -0.08 0.04 -0.05 -0.10 0.01 -0.20 -0.20 -0.05 15 8 -0.06 -0.01 0.02 -0.01 -0.01 0.01 0.01 0.03 0.01 16 16 -0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 -0.01 0.00 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 -- 862.7832 881.2777 902.3461 Red. masses -- 1.7941 2.9485 1.4702 Frc consts -- 0.7869 1.3492 0.7053 IR Inten -- 82.8451 5.0378 11.7434 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.02 -0.09 -0.02 -0.02 0.03 0.02 -0.06 2 6 0.01 -0.01 -0.03 -0.06 -0.14 -0.06 0.03 0.01 -0.09 3 6 0.00 0.03 -0.08 0.01 -0.10 -0.04 -0.02 0.00 0.07 4 6 0.02 -0.03 -0.01 -0.06 0.07 0.00 0.02 0.00 -0.02 5 6 0.02 -0.07 0.03 -0.08 0.16 0.04 0.02 -0.05 0.10 6 6 -0.03 0.02 0.05 -0.02 -0.01 0.03 -0.01 0.00 0.04 7 1 -0.07 0.29 -0.49 0.42 0.06 -0.17 -0.11 -0.07 0.13 8 1 0.05 0.03 -0.15 -0.18 0.09 0.04 -0.01 -0.03 0.41 9 1 -0.01 -0.02 0.19 -0.23 -0.17 0.21 -0.06 -0.03 0.54 10 6 -0.05 0.09 0.17 0.22 -0.02 0.06 -0.04 -0.01 -0.06 11 6 -0.01 -0.02 0.02 0.08 0.15 0.02 -0.03 0.02 -0.04 12 1 0.11 -0.04 -0.25 -0.18 0.15 -0.27 0.11 -0.01 -0.53 13 1 0.03 0.07 -0.35 -0.03 -0.07 -0.20 0.04 0.05 -0.24 14 1 -0.03 0.07 0.03 0.10 0.00 0.01 -0.09 -0.18 0.00 15 8 -0.01 0.00 0.01 0.02 -0.02 -0.01 -0.01 -0.01 0.01 16 16 0.03 -0.01 -0.04 -0.02 -0.02 0.00 0.00 0.00 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 -- 949.1157 971.5890 984.8517 Red. masses -- 1.5613 1.7184 1.7035 Frc consts -- 0.8287 0.9557 0.9735 IR Inten -- 8.8054 6.7529 0.6991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.05 0.01 -0.01 -0.09 0.02 0.02 -0.14 2 6 0.00 0.02 -0.11 -0.02 0.00 0.08 -0.01 -0.01 0.08 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 -0.04 0.01 -0.01 -0.11 -0.01 0.00 0.05 5 6 -0.02 0.04 -0.08 -0.05 0.04 0.09 0.02 0.00 -0.10 6 6 -0.01 0.00 0.09 -0.01 0.01 0.00 -0.01 -0.01 0.15 7 1 -0.08 -0.05 0.08 0.01 -0.01 0.02 0.04 0.01 -0.02 8 1 0.03 0.00 -0.24 -0.05 -0.05 0.43 -0.07 -0.03 0.55 9 1 -0.03 -0.02 0.47 0.07 0.03 -0.35 0.02 0.02 -0.28 10 6 0.01 -0.01 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 11 6 0.05 -0.06 0.07 0.08 -0.08 0.10 -0.03 0.02 -0.03 12 1 -0.08 0.01 0.37 0.01 0.06 -0.40 -0.04 -0.03 0.40 13 1 0.03 -0.02 -0.46 -0.04 -0.07 -0.03 0.08 0.06 -0.57 14 1 0.13 0.33 0.02 0.13 0.46 0.05 -0.03 -0.14 -0.02 15 8 -0.01 0.02 -0.02 -0.02 0.03 -0.02 0.01 -0.01 0.01 16 16 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 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 -- 1048.2823 1068.0317 1084.8334 Red. masses -- 1.8483 6.4583 2.4015 Frc consts -- 1.1967 4.3405 1.6652 IR Inten -- 79.3247 150.7568 78.6149 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.01 0.03 -0.11 -0.01 0.02 -0.03 0.00 2 6 0.08 0.04 -0.01 -0.11 -0.03 -0.02 -0.03 0.05 -0.01 3 6 -0.05 -0.08 0.06 0.08 0.10 0.02 0.02 0.00 0.06 4 6 -0.04 0.06 -0.01 0.07 -0.11 -0.02 0.02 -0.06 -0.04 5 6 0.06 0.02 0.00 -0.12 0.01 -0.01 -0.04 0.01 0.01 6 6 -0.02 -0.07 -0.01 0.03 0.11 0.01 0.03 0.03 0.01 7 1 0.60 0.03 -0.04 -0.20 -0.03 0.10 0.52 0.04 -0.06 8 1 0.13 -0.15 0.00 -0.19 0.19 0.00 0.00 0.00 0.01 9 1 -0.09 0.02 0.08 0.21 0.00 0.05 0.12 0.05 0.07 10 6 -0.01 -0.02 -0.03 0.04 0.01 -0.03 -0.03 -0.01 -0.03 11 6 0.06 -0.04 -0.02 -0.03 0.07 0.01 -0.16 0.10 0.13 12 1 -0.15 -0.01 0.02 0.24 0.06 0.00 0.08 0.03 -0.01 13 1 0.03 0.05 0.00 -0.11 -0.21 -0.03 -0.03 -0.11 -0.02 14 1 -0.09 0.09 0.04 0.29 -0.03 -0.12 0.21 0.01 -0.04 15 8 -0.04 0.03 0.02 0.04 -0.04 -0.01 0.13 -0.08 -0.09 16 16 0.05 -0.01 0.03 0.15 0.00 0.15 -0.03 0.00 -0.03 17 8 -0.09 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 0.10 0.11 -0.03 -0.59 0.06 0.11 28 29 30 A A A Frequencies -- 1104.0827 1131.4608 1150.4866 Red. masses -- 2.5074 1.3033 1.4230 Frc consts -- 1.8008 0.9831 1.1097 IR Inten -- 7.1473 20.6977 8.3865 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.11 0.01 0.01 0.03 0.00 0.08 0.06 0.01 2 6 0.08 0.03 0.03 0.01 0.01 0.00 -0.06 0.04 -0.01 3 6 -0.02 -0.11 -0.05 -0.01 -0.01 0.00 0.02 0.03 0.01 4 6 -0.07 0.07 -0.02 0.01 0.02 -0.02 0.03 0.01 0.01 5 6 0.08 0.00 0.02 0.01 0.00 0.00 -0.05 -0.08 -0.01 6 6 0.02 -0.12 -0.01 0.00 -0.02 0.00 0.09 -0.03 0.01 7 1 -0.33 0.01 -0.03 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.15 -0.12 0.00 0.03 -0.01 0.00 -0.27 0.51 0.00 9 1 -0.43 -0.02 -0.11 -0.13 0.00 -0.02 -0.40 0.00 -0.04 10 6 -0.04 0.03 0.02 0.00 0.00 0.01 0.01 0.00 -0.01 11 6 -0.12 0.04 0.12 0.03 -0.01 -0.09 0.01 -0.02 0.00 12 1 -0.39 -0.06 -0.07 -0.18 -0.02 -0.03 -0.46 -0.13 -0.06 13 1 0.12 0.14 0.02 -0.01 -0.05 -0.01 -0.08 -0.41 -0.03 14 1 0.09 0.10 0.00 0.68 -0.01 -0.34 -0.15 -0.03 0.07 15 8 0.10 -0.04 -0.09 -0.04 -0.01 0.09 -0.01 0.01 0.00 16 16 0.02 0.00 0.03 -0.01 0.00 -0.01 0.00 0.00 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 0.02 -0.11 -0.04 -0.03 0.01 -0.12 -0.02 0.03 31 32 33 A A A Frequencies -- 1156.8498 1199.9962 1236.7588 Red. masses -- 1.4209 1.1318 1.2290 Frc consts -- 1.1204 0.9602 1.1076 IR Inten -- 9.1244 54.9008 25.8987 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 -0.03 0.05 0.00 2 6 0.03 -0.09 0.00 0.01 -0.01 -0.01 0.04 0.01 0.01 3 6 -0.02 0.07 0.01 0.02 0.00 0.02 -0.06 -0.02 -0.02 4 6 0.00 0.09 0.00 -0.01 -0.01 0.00 -0.01 0.04 0.00 5 6 0.01 -0.07 0.00 0.00 0.01 0.00 0.07 0.00 0.01 6 6 -0.01 0.02 0.00 0.00 0.00 0.00 -0.03 -0.04 -0.01 7 1 0.14 -0.06 0.10 -0.34 -0.19 0.56 0.26 -0.07 0.26 8 1 -0.29 0.37 -0.01 0.04 -0.08 0.00 -0.20 0.28 -0.01 9 1 0.40 -0.04 0.05 -0.20 -0.03 0.00 0.37 0.05 0.04 10 6 0.05 -0.03 0.00 0.06 0.06 -0.04 -0.03 0.02 -0.01 11 6 -0.04 -0.05 0.01 0.00 0.01 0.01 -0.03 -0.01 0.01 12 1 -0.32 -0.10 -0.05 0.05 0.01 0.01 0.30 0.02 0.04 13 1 0.23 0.59 0.07 0.03 0.08 0.01 -0.22 -0.50 -0.06 14 1 0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 -0.03 15 8 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 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 -- 1245.9316 1265.1880 1268.5459 Red. masses -- 1.2918 1.2148 1.1302 Frc consts -- 1.1815 1.1457 1.0715 IR Inten -- 29.7779 18.2347 26.1916 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 2 6 -0.08 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.02 0.00 3 6 -0.06 0.05 -0.02 0.01 0.02 0.00 0.01 -0.01 0.00 4 6 0.08 0.02 0.02 -0.03 -0.02 -0.02 -0.01 -0.02 -0.01 5 6 -0.01 -0.01 0.00 -0.04 -0.03 0.00 -0.03 -0.01 0.00 6 6 0.01 0.05 0.00 0.04 0.00 0.01 0.02 0.00 0.00 7 1 0.45 -0.04 0.21 0.28 -0.01 0.09 0.15 -0.01 0.10 8 1 0.34 -0.42 0.01 0.05 -0.03 0.00 0.02 -0.01 0.00 9 1 -0.07 -0.01 -0.01 -0.17 0.00 -0.03 0.01 0.02 0.00 10 6 -0.02 0.00 0.00 -0.05 0.01 -0.01 -0.04 0.02 -0.01 11 6 0.01 -0.01 -0.02 -0.05 0.01 0.04 -0.04 -0.06 -0.03 12 1 -0.29 -0.04 -0.04 0.13 -0.01 0.00 -0.04 -0.02 0.00 13 1 0.00 0.00 0.00 0.12 0.20 0.02 0.07 0.12 0.02 14 1 -0.27 -0.11 0.10 0.50 -0.27 -0.21 0.06 0.67 -0.03 15 8 0.00 -0.01 0.00 -0.02 0.03 0.02 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.01 -0.01 0.01 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 0.48 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 -- 1272.8867 1294.1638 1354.1112 Red. masses -- 1.8490 1.5698 4.1432 Frc consts -- 1.7651 1.5491 4.4761 IR Inten -- 24.5127 39.6354 5.3502 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.02 0.03 0.00 -0.12 -0.15 -0.02 2 6 0.00 0.06 0.00 -0.05 -0.03 -0.01 0.14 -0.09 0.01 3 6 0.04 -0.12 0.00 -0.05 0.00 0.00 0.25 -0.04 0.04 4 6 -0.05 -0.16 -0.01 0.09 0.03 0.00 0.20 0.03 0.02 5 6 -0.02 0.04 0.00 0.06 0.01 0.01 0.08 0.15 0.02 6 6 0.02 0.01 0.00 -0.01 0.05 0.00 -0.16 0.09 -0.01 7 1 -0.07 0.00 0.10 -0.30 -0.01 -0.08 0.17 0.05 0.03 8 1 -0.01 0.04 0.00 0.21 -0.28 0.01 -0.34 0.17 -0.03 9 1 0.65 0.12 0.09 0.34 0.01 0.04 -0.44 -0.15 -0.07 10 6 -0.09 0.06 -0.01 0.10 -0.02 0.01 -0.20 0.07 -0.02 11 6 0.09 0.09 0.00 -0.12 -0.05 0.02 -0.09 -0.06 -0.02 12 1 -0.63 -0.05 -0.08 -0.39 -0.04 -0.05 -0.47 0.08 -0.05 13 1 0.05 0.08 0.01 -0.17 -0.33 -0.04 -0.22 -0.09 -0.03 14 1 -0.01 -0.14 0.03 0.27 0.01 -0.13 -0.01 -0.09 -0.03 15 8 -0.01 0.00 0.01 0.00 0.02 0.00 -0.02 0.01 0.01 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 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 -- 1490.1667 1532.3251 1638.7680 Red. masses -- 4.9340 5.0436 10.4078 Frc consts -- 6.4553 6.9774 16.4681 IR Inten -- 14.7291 38.9220 4.0200 Atom AN X Y Z X Y Z X Y Z 1 6 0.24 -0.13 0.02 0.01 0.19 0.01 -0.06 0.33 0.01 2 6 -0.04 0.18 0.01 -0.21 -0.07 -0.03 -0.13 -0.19 -0.03 3 6 -0.23 -0.11 -0.04 0.25 -0.20 0.03 0.13 0.47 0.05 4 6 0.26 -0.04 0.03 0.16 0.23 0.03 0.04 -0.38 -0.02 5 6 -0.03 0.18 0.01 -0.21 0.02 -0.02 0.15 0.21 0.03 6 6 -0.19 -0.17 -0.03 0.06 -0.18 -0.01 -0.16 -0.45 -0.05 7 1 -0.12 -0.01 0.00 -0.13 0.03 -0.03 0.23 0.01 0.04 8 1 -0.23 0.47 0.00 0.20 -0.13 0.02 0.11 -0.02 0.01 9 1 -0.04 0.15 0.00 0.49 0.01 0.06 0.02 -0.08 0.00 10 6 0.08 0.00 0.01 -0.09 0.06 -0.01 -0.01 -0.03 -0.01 11 6 -0.07 -0.02 -0.01 -0.04 -0.06 -0.02 0.00 0.03 0.00 12 1 0.04 0.16 0.01 0.46 0.10 0.06 -0.10 0.09 0.00 13 1 0.13 0.52 0.05 0.16 0.15 0.03 0.06 0.12 0.02 14 1 -0.02 -0.08 0.00 -0.08 -0.06 0.03 0.04 0.00 -0.02 15 8 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 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 -- 1649.9117 2652.8328 2655.2416 Red. masses -- 10.9566 1.0842 1.0856 Frc consts -- 17.5731 4.4957 4.5096 IR Inten -- 16.7894 68.3911 87.0967 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.23 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.47 0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 -0.02 0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.37 0.20 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.47 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 0.00 -0.02 0.04 -0.51 -0.15 -0.02 0.22 0.07 8 1 -0.01 0.13 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.06 0.02 0.00 0.01 0.00 0.00 0.00 0.00 10 6 -0.03 0.01 -0.01 0.01 0.04 0.07 0.00 -0.02 -0.03 11 6 0.03 0.00 0.01 -0.01 0.02 -0.03 -0.03 0.04 -0.06 12 1 -0.13 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 13 1 -0.08 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.07 -0.02 0.12 0.01 0.30 0.28 0.01 0.68 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.12 -0.02 0.01 0.04 -0.22 0.04 0.09 -0.52 0.10 19 1 -0.04 0.02 0.03 -0.16 0.08 -0.72 0.07 -0.03 0.31 46 47 48 A A A Frequencies -- 2719.9848 2734.1570 2747.4287 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6260 4.7569 IR Inten -- 60.5602 89.8055 14.0633 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.03 0.01 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 7 1 0.00 0.06 0.02 -0.04 0.74 0.27 0.00 0.04 0.02 8 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.45 -0.33 -0.08 9 1 0.00 0.00 0.00 0.01 -0.12 -0.01 -0.04 0.34 0.02 10 6 0.00 0.00 0.00 0.01 -0.06 0.02 0.00 0.00 0.00 11 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 -0.06 0.00 0.00 0.01 0.00 -0.07 0.52 0.02 13 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.48 -0.21 0.04 14 1 0.22 -0.03 0.54 -0.02 0.00 -0.04 0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 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 -- 2752.0953 2757.7931 2766.7616 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8671 IR Inten -- 64.7205 212.9898 135.9263 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.03 -0.01 2 6 -0.01 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.05 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 6 6 -0.01 0.00 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 7 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 0.06 0.02 8 1 0.48 0.36 0.09 0.15 0.11 0.03 0.41 0.31 0.07 9 1 0.04 -0.32 -0.02 -0.08 0.71 0.04 -0.06 0.48 0.03 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.09 0.69 0.03 -0.04 0.31 0.01 0.04 -0.35 -0.01 13 1 0.15 -0.07 0.01 -0.53 0.23 -0.05 0.54 -0.24 0.05 14 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.03 -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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.081082621.100173181.38734 X 0.99998 0.00026 0.00615 Y -0.00031 0.99996 0.00944 Z -0.00615 -0.00944 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 0.03304 0.02723 Rotational constants (GHZ): 2.42546 0.68854 0.56728 Zero-point vibrational energy 356046.3 (Joules/Mol) 85.09711 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.23 166.36 211.65 340.49 389.61 (Kelvin) 426.63 490.76 505.57 620.31 641.17 674.20 803.32 832.29 925.76 995.88 1068.79 1148.70 1195.63 1241.35 1267.96 1298.27 1365.56 1397.90 1416.98 1508.24 1536.66 1560.83 1588.53 1627.92 1655.29 1664.45 1726.52 1779.42 1792.62 1820.32 1825.15 1831.40 1862.01 1948.26 2144.01 2204.67 2357.82 2373.85 3816.83 3820.30 3913.45 3933.84 3952.93 3959.65 3967.84 3980.75 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100419 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021451 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.815 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.580 24.343 Vibration 1 0.595 1.979 4.981 Vibration 2 0.608 1.936 3.172 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 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 1.121 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.646321D-46 -46.189552 -106.355374 Total V=0 0.153811D+17 16.186987 37.271914 Vib (Bot) 0.846696D-60 -60.072273 -138.321520 Vib (Bot) 1 0.449241D+01 0.652480 1.502390 Vib (Bot) 2 0.176910D+01 0.247754 0.570474 Vib (Bot) 3 0.137957D+01 0.139745 0.321775 Vib (Bot) 4 0.829807D+00 -0.081023 -0.186562 Vib (Bot) 5 0.713402D+00 -0.146666 -0.337711 Vib (Bot) 6 0.642605D+00 -0.192056 -0.442225 Vib (Bot) 7 0.543995D+00 -0.264405 -0.608815 Vib (Bot) 8 0.524580D+00 -0.280188 -0.645158 Vib (Bot) 9 0.403775D+00 -0.393861 -0.906898 Vib (Bot) 10 0.386171D+00 -0.413220 -0.951474 Vib (Bot) 11 0.360382D+00 -0.443237 -1.020590 Vib (Bot) 12 0.278816D+00 -0.554682 -1.277201 Vib (Bot) 13 0.263823D+00 -0.578687 -1.332476 Vib (V=0) 0.201496D+03 2.304266 5.305768 Vib (V=0) 1 0.502015D+01 0.700717 1.613460 Vib (V=0) 2 0.233840D+01 0.368920 0.849469 Vib (V=0) 3 0.196739D+01 0.293890 0.676706 Vib (V=0) 4 0.146880D+01 0.166964 0.384448 Vib (V=0) 5 0.137117D+01 0.137092 0.315666 Vib (V=0) 6 0.131421D+01 0.118665 0.273237 Vib (V=0) 7 0.123887D+01 0.093026 0.214201 Vib (V=0) 8 0.122470D+01 0.088028 0.202693 Vib (V=0) 9 0.114268D+01 0.057924 0.133374 Vib (V=0) 10 0.113177D+01 0.053757 0.123779 Vib (V=0) 11 0.111634D+01 0.047797 0.110056 Vib (V=0) 12 0.107248D+01 0.030391 0.069978 Vib (V=0) 13 0.106533D+01 0.027486 0.063289 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891675D+06 5.950207 13.700857 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000752 -0.000003866 -0.000000031 2 6 -0.000006212 -0.000003418 -0.000004846 3 6 0.000021349 0.000036112 -0.000000060 4 6 -0.000002103 -0.000015368 0.000001056 5 6 -0.000000866 0.000003365 -0.000000384 6 6 0.000000776 0.000002104 0.000002188 7 1 -0.000003210 0.000016833 0.000001326 8 1 -0.000000230 -0.000002934 -0.000001633 9 1 -0.000000904 -0.000003035 0.000001392 10 6 -0.000001040 -0.000041881 0.000018641 11 6 -0.000034374 0.000025529 0.000040038 12 1 0.000000304 -0.000000724 0.000000036 13 1 -0.000001169 0.000002663 0.000000429 14 1 0.000000547 -0.000018951 0.000002333 15 8 0.000036957 -0.000011708 -0.000015264 16 16 -0.000017749 -0.000006846 -0.000024908 17 8 0.000003047 0.000014450 0.000011269 18 1 0.000003291 -0.000007809 -0.000016643 19 1 0.000000836 0.000015484 -0.000014940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041881 RMS 0.000014642 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032215 RMS 0.000006626 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 --- 0.00109 0.00603 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03745 0.04166 0.04467 Eigenvalues --- 0.06087 0.07072 0.08312 0.08371 0.08941 Eigenvalues --- 0.09099 0.10927 0.11038 0.11094 0.11839 Eigenvalues --- 0.14163 0.14529 0.15188 0.15632 0.16196 Eigenvalues --- 0.16384 0.19372 0.21232 0.24579 0.25085 Eigenvalues --- 0.25229 0.25794 0.26356 0.26461 0.27383 Eigenvalues --- 0.27934 0.28123 0.33886 0.38441 0.40298 Eigenvalues --- 0.48163 0.49194 0.52695 0.53120 0.53611 Eigenvalues --- 0.68713 Angle between quadratic step and forces= 75.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062685 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63725 0.00000 0.00000 -0.00001 -0.00001 2.63724 R2 2.64467 0.00001 0.00000 0.00002 0.00002 2.64469 R3 2.05840 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65588 0.00001 0.00000 0.00002 0.00002 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66181 -0.00002 0.00000 -0.00004 -0.00004 2.66178 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.64719 0.00000 0.00000 0.00000 0.00000 2.64719 R9 2.83889 -0.00001 0.00000 -0.00001 -0.00001 2.83888 R10 2.63825 0.00000 0.00000 0.00000 0.00000 2.63825 R11 2.05886 0.00000 0.00000 -0.00001 -0.00001 2.05886 R12 2.05684 0.00000 0.00000 0.00001 0.00001 2.05685 R13 2.08994 -0.00002 0.00000 -0.00010 -0.00010 2.08984 R14 3.47977 0.00000 0.00000 0.00008 0.00008 3.47985 R15 2.10321 -0.00002 0.00000 -0.00007 -0.00007 2.10314 R16 2.09202 0.00000 0.00000 -0.00001 -0.00001 2.09201 R17 2.70738 0.00003 0.00000 0.00017 0.00017 2.70755 R18 2.09529 0.00000 0.00000 -0.00004 -0.00004 2.09525 R19 3.17312 -0.00001 0.00000 0.00001 0.00001 3.17314 R20 2.76835 0.00001 0.00000 0.00003 0.00003 2.76838 A1 2.09814 0.00000 0.00000 0.00001 0.00001 2.09815 A2 2.09225 0.00000 0.00000 -0.00001 -0.00001 2.09224 A3 2.09279 0.00000 0.00000 0.00001 0.00001 2.09280 A4 2.09962 0.00000 0.00000 -0.00002 -0.00002 2.09960 A5 2.08986 0.00000 0.00000 0.00001 0.00001 2.08987 A6 2.09367 0.00000 0.00000 0.00001 0.00001 2.09368 A7 2.08225 0.00000 0.00000 0.00000 0.00000 2.08226 A8 2.09652 -0.00001 0.00000 0.00008 0.00008 2.09660 A9 2.10398 0.00001 0.00000 -0.00008 -0.00008 2.10391 A10 2.09507 0.00001 0.00000 0.00003 0.00003 2.09510 A11 2.08072 -0.00001 0.00000 -0.00015 -0.00015 2.08057 A12 2.10673 0.00000 0.00000 0.00011 0.00011 2.10684 A13 2.09846 0.00000 0.00000 -0.00003 -0.00003 2.09843 A14 2.09334 0.00000 0.00000 0.00001 0.00001 2.09334 A15 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A16 2.09264 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09528 0.00000 0.00000 0.00001 0.00001 2.09528 A18 2.09525 0.00000 0.00000 -0.00002 -0.00002 2.09523 A19 1.96175 0.00000 0.00000 0.00010 0.00010 1.96185 A20 1.98150 0.00000 0.00000 -0.00033 -0.00033 1.98117 A21 1.91811 0.00000 0.00000 0.00005 0.00005 1.91816 A22 1.87167 0.00000 0.00000 0.00013 0.00013 1.87180 A23 1.82812 0.00001 0.00000 0.00017 0.00017 1.82830 A24 1.89520 0.00000 0.00000 -0.00009 -0.00009 1.89511 A25 1.96483 -0.00001 0.00000 -0.00007 -0.00007 1.96476 A26 1.90115 0.00000 0.00000 -0.00010 -0.00010 1.90105 A27 1.97782 0.00000 0.00000 0.00006 0.00006 1.97787 A28 1.91537 0.00000 0.00000 -0.00007 -0.00007 1.91530 A29 1.90191 0.00001 0.00000 0.00032 0.00032 1.90223 A30 1.79482 -0.00001 0.00000 -0.00016 -0.00016 1.79466 A31 2.08412 0.00000 0.00000 0.00002 0.00002 2.08414 A32 1.77650 0.00000 0.00000 -0.00004 -0.00004 1.77646 A33 1.80188 0.00000 0.00000 0.00000 0.00000 1.80188 A34 1.91234 -0.00001 0.00000 -0.00029 -0.00029 1.91205 D1 0.00439 0.00000 0.00000 -0.00003 -0.00003 0.00436 D2 3.13731 0.00000 0.00000 -0.00007 -0.00007 3.13724 D3 -3.13570 0.00000 0.00000 -0.00004 -0.00004 -3.13574 D4 -0.00278 0.00000 0.00000 -0.00008 -0.00008 -0.00286 D5 0.01081 0.00000 0.00000 0.00007 0.00007 0.01087 D6 -3.13670 0.00000 0.00000 0.00005 0.00005 -3.13665 D7 -3.13229 0.00000 0.00000 0.00008 0.00008 -3.13221 D8 0.00339 0.00000 0.00000 0.00006 0.00006 0.00345 D9 -0.01696 0.00000 0.00000 -0.00004 -0.00004 -0.01700 D10 3.09358 0.00000 0.00000 -0.00001 -0.00001 3.09356 D11 3.13332 0.00000 0.00000 0.00001 0.00001 3.13333 D12 -0.03932 0.00000 0.00000 0.00003 0.00003 -0.03930 D13 0.01449 0.00000 0.00000 0.00007 0.00007 0.01456 D14 -3.08818 0.00000 0.00000 0.00013 0.00013 -3.08805 D15 -3.09591 0.00000 0.00000 0.00004 0.00004 -3.09587 D16 0.08460 0.00000 0.00000 0.00010 0.00010 0.08471 D17 0.33773 0.00000 0.00000 -0.00105 -0.00105 0.33669 D18 2.46607 0.00000 0.00000 -0.00105 -0.00105 2.46502 D19 -1.69083 -0.00001 0.00000 -0.00135 -0.00135 -1.69218 D20 -2.83530 0.00000 0.00000 -0.00102 -0.00102 -2.83632 D21 -0.70697 -0.00001 0.00000 -0.00102 -0.00102 -0.70799 D22 1.41932 -0.00001 0.00000 -0.00133 -0.00133 1.41799 D23 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00051 D24 -3.13883 0.00000 0.00000 -0.00003 -0.00003 -3.13886 D25 3.10262 0.00000 0.00000 -0.00010 -0.00010 3.10252 D26 -0.03675 0.00000 0.00000 -0.00010 -0.00010 -0.03685 D27 -1.28905 0.00001 0.00000 0.00063 0.00063 -1.28842 D28 0.83955 0.00000 0.00000 0.00043 0.00043 0.83997 D29 2.82576 -0.00001 0.00000 0.00021 0.00021 2.82597 D30 1.89173 0.00001 0.00000 0.00070 0.00070 1.89243 D31 -2.26286 0.00000 0.00000 0.00049 0.00049 -2.26236 D32 -0.27664 -0.00001 0.00000 0.00027 0.00027 -0.27637 D33 -0.01325 0.00000 0.00000 -0.00003 -0.00003 -0.01328 D34 3.13426 0.00000 0.00000 -0.00002 -0.00002 3.13424 D35 3.12613 0.00000 0.00000 -0.00004 -0.00004 3.12609 D36 -0.00955 0.00000 0.00000 -0.00002 -0.00002 -0.00957 D37 0.41461 0.00000 0.00000 0.00126 0.00126 0.41588 D38 2.39757 -0.00001 0.00000 0.00094 0.00094 2.39851 D39 2.59228 0.00000 0.00000 0.00126 0.00126 2.59355 D40 -1.70794 -0.00001 0.00000 0.00094 0.00094 -1.70701 D41 -1.72438 0.00001 0.00000 0.00148 0.00148 -1.72289 D42 0.25858 -0.00001 0.00000 0.00116 0.00116 0.25973 D43 -1.10384 0.00000 0.00000 0.00014 0.00014 -1.10369 D44 1.05446 -0.00001 0.00000 -0.00005 -0.00005 1.05441 D45 3.07643 0.00000 0.00000 0.00021 0.00021 3.07664 D46 0.46659 -0.00001 0.00000 -0.00093 -0.00093 0.46566 D47 -1.43255 0.00000 0.00000 -0.00081 -0.00081 -1.43336 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 13:06:49 2018.