Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040269/Gau-14696.inp" -scrdir="/home/scan-user-1/run/10040269/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14707. 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: ES64L-G09RevD.01 24-Apr-2013 7-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.436308.cx1/rwf ---------------------------------------------------------------------- # 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 0.86687 0.60372 0. C -0.40628 0.04495 0.12161 C -1.52582 0.86944 0.32598 C -1.35191 2.26604 0.38602 C -0.07117 2.81913 0.26011 C 1.03738 1.99064 0.07551 H -2.9208 -0.77257 0.14521 H 1.73045 -0.04232 -0.15279 H -0.52936 -1.03499 0.06576 C -2.86886 0.26816 0.51558 C -2.55792 3.14923 0.53481 H 0.06134 3.89965 0.30416 H 2.03196 2.42342 -0.01506 S -4.21869 1.2096 -0.31065 H -2.36555 4.20539 0.25752 H -2.9852 3.1168 1.55555 H -3.10103 0.19451 1.60152 O -3.54942 2.74594 -0.41769 O -5.28884 1.20982 0.6898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 estimate D2E/DX2 ! ! R2 R(1,6) 1.3994 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.4053 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4087 estimate D2E/DX2 ! ! R7 R(3,10) 1.4837 estimate D2E/DX2 ! ! R8 R(4,5) 1.4007 estimate D2E/DX2 ! ! R9 R(4,11) 1.5022 estimate D2E/DX2 ! ! R10 R(5,6) 1.3962 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) 1.1059 estimate D2E/DX2 ! ! R14 R(10,14) 1.8415 estimate D2E/DX2 ! ! R15 R(10,17) 1.1129 estimate D2E/DX2 ! ! R16 R(11,15) 1.1088 estimate D2E/DX2 ! ! R17 R(11,16) 1.107 estimate D2E/DX2 ! ! R18 R(11,18) 1.4328 estimate D2E/DX2 ! ! R19 R(14,18) 1.6792 estimate D2E/DX2 ! ! R20 R(14,19) 1.465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.214 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.867 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.919 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.2977 estimate D2E/DX2 ! ! A5 A(1,2,9) 119.7319 estimate D2E/DX2 ! ! A6 A(3,2,9) 119.9685 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.3087 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.1295 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.5377 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.035 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.2094 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.7172 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.2344 estimate D2E/DX2 ! ! A14 A(4,5,12) 119.9459 estimate D2E/DX2 ! ! A15 A(6,5,12) 119.8196 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.9002 estimate D2E/DX2 ! ! A17 A(1,6,13) 120.061 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0379 estimate D2E/DX2 ! ! A19 A(3,10,7) 112.4023 estimate D2E/DX2 ! ! A20 A(3,10,14) 113.5169 estimate D2E/DX2 ! ! A21 A(3,10,17) 109.8986 estimate D2E/DX2 ! ! A22 A(7,10,14) 107.243 estimate D2E/DX2 ! ! A23 A(7,10,17) 104.7566 estimate D2E/DX2 ! ! A24 A(14,10,17) 108.5851 estimate D2E/DX2 ! ! A25 A(4,11,15) 113.3266 estimate D2E/DX2 ! ! A26 A(4,11,16) 112.5797 estimate D2E/DX2 ! ! A27 A(4,11,18) 108.918 estimate D2E/DX2 ! ! A28 A(15,11,16) 108.9934 estimate D2E/DX2 ! ! A29 A(15,11,18) 102.8221 estimate D2E/DX2 ! ! A30 A(16,11,18) 109.7324 estimate D2E/DX2 ! ! A31 A(10,14,18) 101.7823 estimate D2E/DX2 ! ! A32 A(10,14,19) 103.2463 estimate D2E/DX2 ! ! A33 A(18,14,19) 109.5447 estimate D2E/DX2 ! ! A34 A(11,18,14) 119.403 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.2508 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.7498 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.6643 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.1653 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.6228 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 179.7173 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 179.4622 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.1978 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.974 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -177.2523 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -179.5282 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 2.2455 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.8325 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 176.928 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 177.3864 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -4.8531 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -19.2936 estimate D2E/DX2 ! ! D18 D(2,3,10,14) -141.2347 estimate D2E/DX2 ! ! D19 D(2,3,10,17) 96.9512 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 162.5021 estimate D2E/DX2 ! ! D21 D(4,3,10,14) 40.5611 estimate D2E/DX2 ! ! D22 D(4,3,10,17) -81.253 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0316 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.8407 estimate D2E/DX2 ! ! D25 D(11,4,5,6) -177.7579 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 2.1144 estimate D2E/DX2 ! ! D27 D(3,4,11,15) -161.9188 estimate D2E/DX2 ! ! D28 D(3,4,11,16) 73.8057 estimate D2E/DX2 ! ! D29 D(3,4,11,18) -48.136 estimate D2E/DX2 ! ! D30 D(5,4,11,15) 15.8261 estimate D2E/DX2 ! ! D31 D(5,4,11,16) -108.4494 estimate D2E/DX2 ! ! D32 D(5,4,11,18) 129.6089 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.7627 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.5773 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.1098 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.5502 estimate D2E/DX2 ! ! D37 D(3,10,14,18) -23.8139 estimate D2E/DX2 ! ! D38 D(3,10,14,19) -137.4036 estimate D2E/DX2 ! ! D39 D(7,10,14,18) -148.5817 estimate D2E/DX2 ! ! D40 D(7,10,14,19) 97.8287 estimate D2E/DX2 ! ! D41 D(17,10,14,18) 98.729 estimate D2E/DX2 ! ! D42 D(17,10,14,19) -14.8607 estimate D2E/DX2 ! ! D43 D(4,11,18,14) 63.2614 estimate D2E/DX2 ! ! D44 D(15,11,18,14) -176.2549 estimate D2E/DX2 ! ! D45 D(16,11,18,14) -60.3905 estimate D2E/DX2 ! ! D46 D(10,14,18,11) -26.7054 estimate D2E/DX2 ! ! D47 D(19,14,18,11) 82.1044 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 0.866873 0.603715 0.000000 2 6 0 -0.406279 0.044948 0.121613 3 6 0 -1.525820 0.869440 0.325980 4 6 0 -1.351913 2.266035 0.386015 5 6 0 -0.071173 2.819132 0.260113 6 6 0 1.037384 1.990637 0.075511 7 1 0 -2.920797 -0.772569 0.145205 8 1 0 1.730454 -0.042319 -0.152792 9 1 0 -0.529359 -1.034990 0.065763 10 6 0 -2.868856 0.268162 0.515576 11 6 0 -2.557925 3.149231 0.534806 12 1 0 0.061344 3.899645 0.304162 13 1 0 2.031962 2.423420 -0.015056 14 16 0 -4.218686 1.209596 -0.310651 15 1 0 -2.365552 4.205389 0.257518 16 1 0 -2.985203 3.116804 1.555549 17 1 0 -3.101032 0.194513 1.601520 18 8 0 -3.549416 2.745935 -0.417694 19 8 0 -5.288843 1.209823 0.689803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.429373 1.405320 0.000000 4 C 2.799165 2.428448 1.408661 0.000000 5 C 2.419847 2.797780 2.433441 1.400736 0.000000 6 C 1.399403 2.423220 2.808885 2.425077 1.396202 7 H 4.032578 2.644181 2.162136 3.428192 4.586270 8 H 1.089255 2.156048 3.415238 3.888418 3.406501 9 H 2.153867 1.088363 2.165064 3.417005 3.886124 10 C 3.786038 2.503860 1.483653 2.511852 3.794699 11 C 4.300571 3.799590 2.511234 1.502211 2.523560 12 H 3.406545 3.887246 3.420776 2.161638 1.089500 13 H 2.160784 3.408933 3.897303 3.411193 2.157657 14 S 5.130936 4.009701 2.787926 3.133655 4.485336 15 H 4.846333 4.600705 3.440697 2.192047 2.680651 16 H 4.855290 4.259498 2.948268 2.181571 3.202863 17 H 4.298440 3.078017 2.136310 2.971207 4.227061 18 O 4.926173 4.179174 2.858186 2.388571 3.544426 19 O 6.223828 5.051654 3.795862 4.087455 5.477097 6 7 8 9 10 6 C 0.000000 7 H 4.827770 0.000000 8 H 2.159949 4.717648 0.000000 9 H 3.407227 2.407104 2.477886 0.000000 10 C 4.291770 1.105890 4.657979 2.715471 0.000000 11 C 3.805199 3.957775 5.389710 4.673627 2.897862 12 H 2.156211 5.545089 4.305092 4.975579 4.671021 13 H 1.088434 5.896597 2.487920 4.304358 5.380030 14 S 5.327797 2.412737 6.081486 4.334857 1.841464 15 H 4.064262 5.010088 5.915120 5.556073 3.977646 16 H 4.431701 4.137685 5.927555 5.048567 3.034772 17 H 4.762484 1.757437 5.145576 3.237859 1.112926 18 O 4.674662 3.618271 5.976752 4.863113 2.733773 19 O 6.403762 3.135938 7.179718 5.299179 2.602579 11 12 13 14 15 11 C 0.000000 12 H 2.734390 0.000000 13 H 4.679339 2.482836 0.000000 14 S 2.689816 5.092447 6.374272 0.000000 15 H 1.108768 2.446524 4.752667 3.568150 0.000000 16 H 1.107039 3.385300 5.302785 2.939664 1.803848 17 H 3.187978 5.041008 5.824858 2.436379 4.293530 18 O 1.432815 3.858719 5.605168 1.679202 1.996860 19 O 3.353094 6.000697 7.454115 1.464972 4.207840 16 17 18 19 16 H 0.000000 17 H 2.924947 0.000000 18 O 2.085562 3.284513 0.000000 19 O 3.113334 2.578488 2.571341 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 2.998117 -0.931027 -0.162341 2 6 0 1.724965 -1.489794 -0.040728 3 6 0 0.605424 -0.665302 0.163639 4 6 0 0.779331 0.731293 0.223674 5 6 0 2.060071 1.284390 0.097772 6 6 0 3.168628 0.455895 -0.086830 7 1 0 -0.789553 -2.307311 -0.017136 8 1 0 3.861698 -1.577061 -0.315133 9 1 0 1.601885 -2.569732 -0.096578 10 6 0 -0.737612 -1.266580 0.353235 11 6 0 -0.426681 1.614489 0.372465 12 1 0 2.192588 2.364903 0.141821 13 1 0 4.163206 0.888678 -0.177397 14 16 0 -2.087442 -0.325146 -0.472992 15 1 0 -0.234308 2.670647 0.095177 16 1 0 -0.853959 1.582062 1.393208 17 1 0 -0.969788 -1.340229 1.439179 18 8 0 -1.418172 1.211193 -0.580035 19 8 0 -3.157599 -0.324919 0.527462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255095 0.6885764 0.5673253 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665620412059 -1.759385702760 -0.306780051613 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 3.259711859666 -2.815302425939 -0.076964787414 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 1.144085896715 -1.257238453659 0.309232873185 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 1.472722366482 1.381943631438 0.422682581573 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 3.892970161311 2.427145608165 0.184762281990 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 5.987839372799 0.861517061130 -0.164084941593 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 -1.492038438795 -4.360185904063 -0.032382368487 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 7.297552057064 -2.980212953161 -0.595515086909 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 3.027124469939 -4.856089498141 -0.182505991936 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 -1.393884272706 -2.393489331119 0.667517389076 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 -0.806310110489 3.050942078399 0.703856822611 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 4.143390896499 4.469019273791 0.268002828418 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 7.867319369432 1.679358500689 -0.335231768270 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 S14 Shell 14 SPD 6 bf 38 - 46 -3.944693388196 -0.614437027309 -0.893825364520 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 H15 Shell 15 S 6 bf 47 - 47 -0.442777925575 5.046791469751 0.179858442675 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 48 - 48 -1.613748510013 2.989663888451 2.632781544671 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 H17 Shell 17 S 6 bf 49 - 49 -1.832633320331 -2.532665793161 2.719654144726 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 O18 Shell 18 SP 6 bf 50 - 53 -2.679956525354 2.288822993614 -1.096107318962 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 O19 Shell 19 SP 6 bf 54 - 57 -5.966997037408 -0.614008161256 0.996758704030 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1015202214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677646056E-01 A.U. after 22 cycles NFock= 21 Conv=0.36D-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 -- -1.16075 -1.11125 -1.07098 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91672 -0.87001 -0.80693 -0.78786 -0.71642 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13384 0.15741 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17407 0.17634 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11125 -1.07098 -1.00380 -0.98288 1 1 C 1S 0.02879 0.30697 -0.21956 -0.15094 0.36054 2 1PX -0.01697 -0.09889 0.04656 -0.06042 -0.04426 3 1PY 0.00712 0.06951 -0.03946 -0.11451 -0.02410 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05807 0.32382 -0.18362 0.18956 0.29206 6 1PX -0.02542 0.00041 -0.03877 -0.16876 0.10618 7 1PY 0.02355 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01416 9 3 C 1S 0.15793 0.36640 -0.05446 0.40560 -0.04532 10 1PX -0.04852 0.09681 -0.08982 -0.10176 0.07741 11 1PY 0.02177 0.06030 0.05207 -0.11172 -0.16543 12 1PZ 0.00246 -0.00854 0.00771 0.01288 -0.02785 13 4 C 1S 0.13608 0.38619 0.06615 -0.01082 -0.39831 14 1PX -0.04637 0.06549 -0.14803 -0.11086 0.00912 15 1PY -0.02671 -0.06330 0.06625 -0.16876 -0.10189 16 1PZ -0.00316 -0.01563 0.00182 0.01144 -0.01944 17 5 C 1S 0.04608 0.33294 -0.10996 -0.30110 -0.25336 18 1PX -0.02294 -0.03505 -0.06223 -0.06705 0.15218 19 1PY -0.01833 -0.11933 0.06336 0.03179 -0.03079 20 1PZ 0.00045 -0.00342 0.00728 0.01174 -0.02354 21 6 C 1S 0.02684 0.30640 -0.20262 -0.33279 0.12047 22 1PX -0.01672 -0.11471 0.04469 0.04996 0.05323 23 1PY -0.00480 -0.04470 0.04225 -0.01897 -0.15163 24 1PZ 0.00145 0.01056 -0.00319 -0.00641 -0.01722 25 7 H 1S 0.07885 0.03202 -0.02006 0.19531 0.00347 26 8 H 1S 0.00603 0.08676 -0.07203 -0.05846 0.15379 27 9 H 1S 0.01994 0.09408 -0.05956 0.10094 0.12468 28 10 C 1S 0.23185 0.08730 -0.01223 0.44147 -0.02793 29 1PX -0.04993 0.09980 0.01380 0.11241 -0.00172 30 1PY 0.07259 0.02398 0.02893 0.01406 -0.02586 31 1PZ -0.02520 -0.00378 -0.00258 -0.01310 -0.01613 32 11 C 1S 0.16112 0.18110 0.35706 -0.09948 -0.26640 33 1PX -0.04582 0.04946 -0.10905 0.02854 -0.18797 34 1PY -0.07157 -0.04999 -0.06430 -0.03239 0.00294 35 1PZ -0.03867 -0.02531 -0.10943 0.04076 -0.06860 36 12 H 1S 0.01369 0.09941 -0.02194 -0.12627 -0.12384 37 13 H 1S 0.00538 0.08616 -0.06563 -0.13327 0.04950 38 14 S 1S 0.57418 -0.15241 -0.08843 0.02190 0.06607 39 1PX -0.05121 0.11355 0.18565 0.14058 0.07114 40 1PY 0.06737 0.00451 0.12768 -0.09943 0.12194 41 1PZ 0.23576 -0.07901 -0.09889 -0.00697 -0.05456 42 1D 0 -0.00364 -0.00591 -0.01743 -0.00589 -0.01520 43 1D+1 -0.04778 0.02847 0.03678 0.02839 0.00841 44 1D-1 -0.00689 0.00251 0.00419 -0.00692 -0.00313 45 1D+2 0.02412 -0.01125 -0.02689 -0.00096 -0.02387 46 1D-2 0.00735 -0.00013 0.01542 -0.01636 0.01551 47 15 H 1S 0.04342 0.06847 0.13037 -0.06318 -0.12681 48 16 H 1S 0.07074 0.06272 0.13009 -0.02910 -0.11217 49 17 H 1S 0.09757 0.02877 -0.01008 0.17639 -0.02086 50 18 O 1S 0.32447 0.07909 0.59706 -0.20626 0.41907 51 1PX 0.00067 0.07349 0.13742 -0.01272 -0.07837 52 1PY -0.12124 0.02227 -0.00705 -0.02893 -0.08755 53 1PZ 0.09596 0.03308 0.14166 -0.03829 -0.01337 54 19 O 1S 0.47031 -0.24414 -0.33620 -0.18700 -0.13302 55 1PX 0.21761 -0.08180 -0.08826 -0.02087 -0.01675 56 1PY 0.00867 0.00109 0.02108 -0.02017 0.02144 57 1PZ -0.16652 0.07855 0.09285 0.04593 0.01480 6 7 8 9 10 O O O O O Eigenvalues -- -0.91672 -0.87001 -0.80693 -0.78786 -0.71642 1 1 C 1S 0.17629 0.28058 0.23751 -0.01770 -0.21940 2 1PX -0.10661 0.14616 0.04364 -0.16223 -0.08420 3 1PY -0.16707 0.07094 -0.06236 -0.24047 0.11836 4 1PZ 0.00229 -0.01265 -0.01121 0.00256 0.01727 5 2 C 1S 0.32383 -0.12604 -0.09539 0.30203 0.15639 6 1PX 0.07449 0.14321 0.21458 0.09922 -0.21973 7 1PY -0.00018 -0.05841 0.04704 -0.17919 0.00727 8 1PZ -0.00820 -0.02001 -0.03030 -0.02776 0.02227 9 3 C 1S 0.03807 -0.19597 -0.10114 -0.27454 0.12797 10 1PX 0.16205 -0.19736 -0.00119 0.07482 0.12844 11 1PY -0.00852 -0.07613 0.25820 -0.21606 -0.11415 12 1PZ -0.01760 0.03066 -0.00462 -0.03357 -0.04563 13 4 C 1S 0.05678 -0.17334 0.25410 -0.09607 -0.17860 14 1PX -0.13362 -0.18478 -0.06761 0.15518 -0.13891 15 1PY 0.02204 0.13580 -0.00426 0.31350 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28701 -0.14625 -0.15187 0.30061 -0.08855 18 1PX -0.13717 0.12510 -0.20327 -0.07304 0.25777 19 1PY 0.02348 0.02717 -0.04598 0.17448 -0.01063 20 1PZ 0.01764 -0.01253 0.02572 0.01941 -0.02300 21 6 C 1S -0.28158 0.24808 -0.14414 -0.21348 0.20144 22 1PX 0.03764 0.12615 0.02544 -0.12816 0.07091 23 1PY -0.14865 -0.12480 -0.20583 0.14112 0.16127 24 1PZ -0.01415 -0.02348 -0.01595 0.02448 0.00486 25 7 H 1S -0.12411 0.16184 -0.12587 0.10705 -0.16385 26 8 H 1S 0.08697 0.16959 0.14881 0.00059 -0.18706 27 9 H 1S 0.14145 -0.02963 -0.08498 0.23688 0.07990 28 10 C 1S -0.28676 0.31360 -0.14196 0.07448 -0.24169 29 1PX 0.05842 -0.08873 -0.15001 -0.15344 0.05034 30 1PY -0.01342 -0.04466 0.14044 -0.10899 0.12971 31 1PZ 0.02107 0.02319 -0.06151 -0.02970 -0.11071 32 11 C 1S 0.31053 0.33310 -0.01357 0.07126 0.21297 33 1PX -0.00170 -0.02232 0.18105 0.04597 -0.06384 34 1PY 0.03845 0.06998 -0.11175 0.11510 0.06729 35 1PZ 0.00346 0.05457 0.10448 0.03116 0.19301 36 12 H 1S -0.12457 -0.03941 -0.11002 0.23386 -0.02775 37 13 H 1S -0.13972 0.15046 -0.09808 -0.13261 0.17185 38 14 S 1S -0.20955 0.00605 0.35371 0.19682 0.25821 39 1PX -0.19608 0.07565 0.12614 0.06247 -0.00117 40 1PY -0.01397 -0.17735 0.06908 -0.03586 0.08577 41 1PZ 0.04184 0.06671 -0.04777 -0.01060 -0.03127 42 1D 0 0.01993 0.00822 -0.01536 -0.00483 -0.00505 43 1D+1 -0.03286 0.02205 0.01751 0.01247 -0.00230 44 1D-1 0.01442 -0.00147 -0.00644 -0.00708 0.01451 45 1D+2 0.02436 0.01441 -0.01969 -0.01307 -0.00417 46 1D-2 0.00108 -0.02688 0.01249 -0.00625 0.01045 47 15 H 1S 0.15126 0.17106 -0.06176 0.10112 0.10231 48 16 H 1S 0.13595 0.17827 0.01070 0.03741 0.21804 49 17 H 1S -0.11921 0.16343 -0.08573 0.03907 -0.18523 50 18 O 1S -0.08163 -0.24111 -0.18898 -0.03714 -0.21669 51 1PX 0.12555 0.14560 -0.12043 -0.04650 -0.07211 52 1PY 0.17249 0.12110 -0.27939 -0.04130 -0.12831 53 1PZ 0.09063 0.11305 -0.06065 -0.01221 0.11148 54 19 O 1S 0.31409 -0.07829 -0.33255 -0.20438 -0.23224 55 1PX -0.00812 0.01852 0.07708 0.05530 0.09314 56 1PY 0.00212 -0.04313 0.02070 -0.01355 0.04738 57 1PZ -0.02553 0.02752 -0.05332 -0.03203 -0.10494 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56339 1 1 C 1S 0.04383 -0.03944 0.01457 0.16544 -0.07919 2 1PX 0.23808 0.04780 -0.18844 0.20302 0.15998 3 1PY -0.16296 -0.14686 -0.20920 -0.15632 -0.11261 4 1PZ -0.03358 -0.05036 0.02938 -0.03824 0.04212 5 2 C 1S 0.02852 0.07718 0.02633 -0.15242 0.04470 6 1PX -0.04225 0.01725 0.28553 -0.02483 -0.05338 7 1PY -0.25422 -0.16364 -0.03829 0.20116 -0.19303 8 1PZ 0.00353 -0.07825 0.00014 0.01503 0.10871 9 3 C 1S 0.06734 0.02087 -0.04976 0.24099 -0.01281 10 1PX -0.20586 -0.05644 -0.10247 -0.10636 0.13906 11 1PY -0.07923 0.11048 0.20082 -0.03967 0.13039 12 1PZ 0.06005 -0.13036 0.11317 0.00717 0.19610 13 4 C 1S 0.06885 0.06154 -0.07094 -0.17184 0.13834 14 1PX -0.17988 -0.16730 -0.08911 0.11997 0.11038 15 1PY 0.12330 -0.05275 -0.20619 -0.14745 -0.10532 16 1PZ 0.07951 -0.15605 0.08141 -0.02471 0.11182 17 5 C 1S 0.03854 0.00059 0.09830 0.15338 -0.04273 18 1PX 0.01338 0.08688 0.26108 0.02155 -0.09920 19 1PY 0.25876 0.11418 0.00217 0.28916 -0.06207 20 1PZ 0.03407 -0.07936 0.00697 0.01128 0.08540 21 6 C 1S 0.03649 0.03906 -0.04940 -0.17764 0.03595 22 1PX 0.26431 0.14709 -0.19832 -0.03461 0.24578 23 1PY 0.10026 0.17435 0.21505 -0.03005 0.10493 24 1PZ -0.01696 -0.04380 0.05869 -0.00103 0.03503 25 7 H 1S -0.05378 -0.07312 -0.15086 -0.14479 -0.06995 26 8 H 1S 0.20944 0.06869 -0.01237 0.26468 0.09124 27 9 H 1S 0.17755 0.14501 0.01215 -0.21930 0.15859 28 10 C 1S -0.01434 -0.08394 0.02393 -0.02309 -0.03710 29 1PX 0.26351 -0.07533 -0.06585 0.20337 -0.10566 30 1PY 0.06083 0.14468 0.19868 0.21120 -0.04776 31 1PZ 0.03797 -0.21947 0.19906 -0.06075 0.40021 32 11 C 1S -0.00242 -0.08373 -0.02760 -0.03047 -0.05794 33 1PX 0.21329 0.03287 -0.23627 -0.20236 -0.06793 34 1PY -0.12248 -0.17629 -0.25071 0.23500 0.01964 35 1PZ 0.13524 -0.39223 0.15879 -0.00568 0.00505 36 12 H 1S 0.18513 0.07750 0.06606 0.28373 -0.07233 37 13 H 1S 0.19994 0.15692 -0.09194 -0.12174 0.20463 38 14 S 1S -0.12208 0.09824 -0.13220 0.07331 0.00084 39 1PX -0.00107 0.06195 0.11116 -0.08897 -0.24308 40 1PY 0.25231 -0.25736 0.04060 -0.02578 -0.03161 41 1PZ -0.08258 0.03883 0.14320 0.02336 0.09693 42 1D 0 -0.01984 0.01268 0.00701 0.01014 0.03325 43 1D+1 -0.00777 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0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.04886 42 1D 0 0.00000 0.08567 43 1D+1 0.00000 0.00000 0.07035 44 1D-1 0.00000 0.00000 0.00000 0.03364 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.06081 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.10476 47 15 H 1S 0.00000 0.84541 48 16 H 1S 0.00000 0.00000 0.86159 49 17 H 1S 0.00000 0.00000 0.00000 0.79086 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86900 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.59203 52 1PY 0.00000 1.50869 53 1PZ 0.00000 0.00000 1.58908 54 19 O 1S 0.00000 0.00000 0.00000 1.88506 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49439 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70010 57 1PZ 0.00000 1.62403 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00302 4 1PZ 0.97847 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07205 8 1PZ 1.04238 9 3 C 1S 1.07996 10 1PX 0.91868 11 1PY 0.94564 12 1PZ 0.95998 13 4 C 1S 1.10262 14 1PX 0.97785 15 1PY 0.98106 16 1PZ 1.03889 17 5 C 1S 1.10613 18 1PX 0.96976 19 1PY 1.06338 20 1PZ 0.98582 21 6 C 1S 1.10530 22 1PX 1.05162 23 1PY 0.99163 24 1PZ 1.01820 25 7 H 1S 0.81137 26 8 H 1S 0.85413 27 9 H 1S 0.84640 28 10 C 1S 1.13564 29 1PX 1.09588 30 1PY 1.17208 31 1PZ 1.20833 32 11 C 1S 1.09791 33 1PX 0.88612 34 1PY 1.04869 35 1PZ 0.98803 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 S 1S 1.83800 39 1PX 0.77486 40 1PY 0.76273 41 1PZ 1.04886 42 1D 0 0.08567 43 1D+1 0.07035 44 1D-1 0.03364 45 1D+2 0.06081 46 1D-2 0.10476 47 15 H 1S 0.84541 48 16 H 1S 0.86159 49 17 H 1S 0.79086 50 18 O 1S 1.86900 51 1PX 1.59203 52 1PY 1.50869 53 1PZ 1.58908 54 19 O 1S 1.88506 55 1PX 1.49439 56 1PY 1.70010 57 1PZ 1.62403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111140 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100423 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125094 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166743 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811372 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846404 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611927 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020742 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849139 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779688 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845409 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861585 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.790855 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558798 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.703584 Mulliken charges: 1 1 C -0.111140 2 C -0.207616 3 C 0.095741 4 C -0.100423 5 C -0.125094 6 C -0.166743 7 H 0.188628 8 H 0.145873 9 H 0.153596 10 C -0.611927 11 C -0.020742 12 H 0.148904 13 H 0.150861 14 S 1.220312 15 H 0.154591 16 H 0.138415 17 H 0.209145 18 O -0.558798 19 O -0.703584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034734 2 C -0.054020 3 C 0.095741 4 C -0.100423 5 C 0.023810 6 C -0.015882 10 C -0.214153 11 C 0.272264 14 S 1.220312 18 O -0.558798 19 O -0.703584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9704 Y= -0.9232 Z= -0.8325 Tot= 4.1605 N-N= 3.411015202214D+02 E-N=-6.104207555231D+02 KE=-3.436845294094D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160754 -0.937673 2 O -1.111252 -1.081566 3 O -1.070982 -0.934242 4 O -1.003801 -0.991759 5 O -0.982878 -0.937107 6 O -0.916722 -0.877248 7 O -0.870012 -0.845266 8 O -0.806926 -0.725385 9 O -0.787862 -0.763328 10 O -0.716418 -0.688458 11 O -0.653318 -0.584985 12 O -0.620923 -0.557309 13 O -0.609316 -0.553352 14 O -0.586250 -0.580618 15 O -0.563394 -0.506721 16 O -0.544216 -0.499015 17 O -0.535613 -0.487219 18 O -0.528065 -0.496005 19 O -0.518421 -0.443259 20 O -0.494422 -0.437666 21 O -0.475209 -0.434431 22 O -0.468358 -0.425739 23 O -0.454670 -0.354853 24 O -0.449176 -0.417666 25 O -0.406906 -0.288829 26 O -0.399292 -0.284432 27 O -0.365651 -0.389255 28 O -0.358151 -0.384335 29 O -0.326924 -0.276506 30 V -0.004165 -0.254706 31 V -0.001278 -0.276114 32 V 0.010794 -0.144358 33 V 0.030051 -0.154856 34 V 0.044744 -0.118427 35 V 0.083888 -0.235319 36 V 0.111878 -0.148616 37 V 0.123878 -0.198440 38 V 0.133838 -0.196908 39 V 0.157411 -0.230107 40 V 0.164702 -0.216517 41 V 0.169266 -0.171473 42 V 0.174066 -0.205535 43 V 0.176340 -0.223965 44 V 0.182994 -0.226158 45 V 0.190646 -0.240627 46 V 0.195708 -0.245614 47 V 0.199527 -0.257188 48 V 0.204696 -0.250302 49 V 0.207673 -0.124585 50 V 0.209730 -0.209413 51 V 0.213645 -0.151721 52 V 0.215528 -0.228923 53 V 0.218251 -0.228657 54 V 0.221877 -0.191965 55 V 0.229587 -0.122937 56 V 0.233607 -0.106232 57 V 0.265480 -0.030359 Total kinetic energy from orbitals=-3.436845294094D+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 -0.000043383 -0.000048617 0.000001693 2 6 0.000072834 -0.000000940 -0.000005488 3 6 -0.000079955 0.000047445 0.000005805 4 6 0.000015029 -0.000068685 -0.000003899 5 6 0.000055658 -0.000000003 -0.000003844 6 6 -0.000024014 0.000052230 0.000006665 7 1 0.000000060 -0.000003772 0.000001443 8 1 0.000007917 0.000006729 -0.000000293 9 1 -0.000009125 -0.000000702 -0.000000155 10 6 0.000023462 0.000011080 -0.000001018 11 6 -0.000047039 0.000013501 -0.000021554 12 1 -0.000006300 0.000002422 0.000001491 13 1 0.000005714 -0.000008952 -0.000001632 14 16 0.000007013 0.000017486 0.000001513 15 1 0.000004131 -0.000001809 0.000007449 16 1 0.000010256 0.000004407 0.000006973 17 1 -0.000004096 0.000000295 -0.000000943 18 8 0.000000748 -0.000014507 0.000008659 19 8 0.000011091 -0.000007608 -0.000002864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079955 RMS 0.000024668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036369 RMS 0.000010336 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 0.01292 0.01451 0.01658 0.02071 Eigenvalues --- 0.02088 0.02104 0.02115 0.02117 0.02121 Eigenvalues --- 0.02129 0.04191 0.06391 0.06633 0.06838 Eigenvalues --- 0.07369 0.10185 0.11235 0.11494 0.11784 Eigenvalues --- 0.14899 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.19198 0.21999 0.22229 0.22754 0.23277 Eigenvalues --- 0.23885 0.24635 0.31330 0.32292 0.32731 Eigenvalues --- 0.32916 0.32962 0.33039 0.34871 0.34899 Eigenvalues --- 0.34994 0.35003 0.36777 0.38960 0.40364 Eigenvalues --- 0.41505 0.44327 0.45301 0.45845 0.46174 Eigenvalues --- 0.89553 RFO step: Lambda=-3.81276457D-08 EMin= 7.59048648D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007093 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 -0.00003 0.00000 -0.00007 -0.00007 2.63738 R2 2.64449 0.00003 0.00000 0.00006 0.00006 2.64455 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05840 R4 2.65567 0.00004 0.00000 0.00008 0.00008 2.65575 R5 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R6 2.66198 -0.00003 0.00000 -0.00008 -0.00008 2.66190 R7 2.80370 -0.00003 0.00000 -0.00009 -0.00009 2.80361 R8 2.64701 0.00003 0.00000 0.00007 0.00007 2.64708 R9 2.83877 0.00003 0.00000 0.00009 0.00009 2.83886 R10 2.63844 -0.00003 0.00000 -0.00006 -0.00006 2.63838 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 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 R14 3.47986 -0.00001 0.00000 -0.00005 -0.00005 3.47981 R15 2.10313 0.00000 0.00000 0.00000 0.00000 2.10313 R16 2.09527 0.00000 0.00000 -0.00001 -0.00001 2.09526 R17 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R18 2.70763 -0.00001 0.00000 -0.00002 -0.00002 2.70761 R19 3.17323 -0.00002 0.00000 -0.00004 -0.00004 3.17320 R20 2.76840 -0.00001 0.00000 -0.00001 -0.00001 2.76839 A1 2.09813 0.00000 0.00000 0.00001 0.00001 2.09814 A2 2.09207 0.00001 0.00000 0.00006 0.00006 2.09213 A3 2.09298 -0.00001 0.00000 -0.00007 -0.00007 2.09291 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08972 0.00001 0.00000 0.00005 0.00005 2.08977 A6 2.09385 -0.00001 0.00000 -0.00006 -0.00006 2.09378 A7 2.08233 -0.00001 0.00000 -0.00004 -0.00004 2.08229 A8 2.09666 -0.00001 0.00000 -0.00002 -0.00002 2.09664 A9 2.10378 0.00002 0.00000 0.00006 0.00006 2.10384 A10 2.09501 0.00001 0.00000 0.00005 0.00005 2.09506 A11 2.08060 -0.00001 0.00000 -0.00004 -0.00004 2.08055 A12 2.10691 0.00000 0.00000 -0.00001 -0.00001 2.10691 A13 2.09849 -0.00001 0.00000 -0.00003 -0.00003 2.09846 A14 2.09345 0.00000 0.00000 -0.00003 -0.00003 2.09342 A15 2.09125 0.00001 0.00000 0.00006 0.00006 2.09130 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09546 -0.00001 0.00000 -0.00007 -0.00007 2.09539 A18 2.09506 0.00001 0.00000 0.00007 0.00007 2.09513 A19 1.96179 0.00000 0.00000 0.00001 0.00001 1.96180 A20 1.98124 0.00000 0.00000 -0.00002 -0.00002 1.98123 A21 1.91809 0.00000 0.00000 0.00003 0.00003 1.91812 A22 1.87174 0.00000 0.00000 0.00002 0.00002 1.87177 A23 1.82835 0.00000 0.00000 -0.00001 -0.00001 1.82834 A24 1.89517 0.00000 0.00000 -0.00003 -0.00003 1.89513 A25 1.97792 0.00000 0.00000 -0.00003 -0.00003 1.97789 A26 1.96489 -0.00001 0.00000 -0.00008 -0.00008 1.96481 A27 1.90098 0.00000 0.00000 0.00002 0.00002 1.90100 A28 1.90229 0.00000 0.00000 -0.00006 -0.00006 1.90224 A29 1.79458 0.00001 0.00000 0.00007 0.00007 1.79465 A30 1.91519 0.00001 0.00000 0.00009 0.00009 1.91528 A31 1.77644 0.00000 0.00000 0.00001 0.00001 1.77645 A32 1.80199 -0.00001 0.00000 -0.00009 -0.00009 1.80190 A33 1.91192 0.00001 0.00000 0.00004 0.00004 1.91195 A34 2.08398 0.00000 0.00000 0.00003 0.00003 2.08401 D1 -0.00438 0.00000 0.00000 0.00003 0.00003 -0.00434 D2 -3.13723 0.00000 0.00000 0.00001 0.00001 -3.13722 D3 3.13573 0.00000 0.00000 0.00001 0.00001 3.13575 D4 0.00289 0.00000 0.00000 -0.00001 -0.00001 0.00287 D5 -0.01087 0.00000 0.00000 -0.00001 -0.00001 -0.01088 D6 3.13666 0.00000 0.00000 -0.00002 -0.00002 3.13664 D7 3.13221 0.00000 0.00000 0.00001 0.00001 3.13222 D8 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D9 0.01700 0.00000 0.00000 -0.00002 -0.00002 0.01698 D10 -3.09364 0.00000 0.00000 0.00007 0.00007 -3.09356 D11 -3.13336 0.00000 0.00000 0.00000 0.00000 -3.13335 D12 0.03919 0.00000 0.00000 0.00010 0.00010 0.03929 D13 -0.01453 0.00000 0.00000 -0.00001 -0.00001 -0.01454 D14 3.08798 0.00000 0.00000 0.00008 0.00008 3.08806 D15 3.09598 0.00000 0.00000 -0.00011 -0.00011 3.09587 D16 -0.08470 0.00000 0.00000 -0.00002 -0.00002 -0.08472 D17 -0.33674 0.00000 0.00000 -0.00002 -0.00002 -0.33675 D18 -2.46501 0.00000 0.00000 -0.00004 -0.00004 -2.46505 D19 1.69212 0.00000 0.00000 -0.00001 -0.00001 1.69211 D20 2.83620 0.00000 0.00000 0.00008 0.00008 2.83628 D21 0.70792 0.00000 0.00000 0.00006 0.00006 0.70798 D22 -1.41813 0.00000 0.00000 0.00009 0.00009 -1.41804 D23 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D24 3.13881 0.00000 0.00000 0.00004 0.00004 3.13885 D25 -3.10246 0.00000 0.00000 -0.00005 -0.00005 -3.10252 D26 0.03690 0.00000 0.00000 -0.00005 -0.00005 0.03685 D27 -2.82602 -0.00001 0.00000 -0.00004 -0.00004 -2.82605 D28 1.28815 0.00001 0.00000 0.00013 0.00013 1.28828 D29 -0.84013 0.00000 0.00000 0.00004 0.00004 -0.84009 D30 0.27622 0.00000 0.00000 0.00006 0.00006 0.27627 D31 -1.89280 0.00001 0.00000 0.00022 0.00022 -1.89258 D32 2.26210 0.00000 0.00000 0.00014 0.00014 2.26224 D33 0.01331 0.00000 0.00000 -0.00003 -0.00003 0.01328 D34 -3.13422 0.00000 0.00000 -0.00002 -0.00002 -3.13423 D35 -3.12606 0.00000 0.00000 -0.00003 -0.00003 -3.12609 D36 0.00960 0.00000 0.00000 -0.00002 -0.00002 0.00958 D37 -0.41563 0.00000 0.00000 -0.00011 -0.00011 -0.41574 D38 -2.39814 0.00000 0.00000 -0.00012 -0.00012 -2.39826 D39 -2.59324 0.00000 0.00000 -0.00012 -0.00012 -2.59336 D40 1.70743 0.00000 0.00000 -0.00014 -0.00014 1.70729 D41 1.72315 0.00000 0.00000 -0.00011 -0.00011 1.72304 D42 -0.25937 0.00000 0.00000 -0.00012 -0.00012 -0.25949 D43 1.10412 -0.00001 0.00000 -0.00013 -0.00013 1.10399 D44 -3.07623 0.00000 0.00000 -0.00012 -0.00012 -3.07635 D45 -1.05401 0.00000 0.00000 -0.00011 -0.00011 -1.05412 D46 -0.46610 0.00000 0.00000 0.00015 0.00015 -0.46595 D47 1.43299 -0.00001 0.00000 0.00006 0.00006 1.43306 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000400 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.906376D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4053 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -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) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,14) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,15) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.107 -DE/DX = 0.0 ! ! R18 R(11,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(14,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(14,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.214 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.867 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.919 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2977 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7319 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9685 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3087 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1295 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.035 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2094 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7172 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2344 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9459 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8196 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.061 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0379 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4023 -DE/DX = 0.0 ! ! A20 A(3,10,14) 113.5169 -DE/DX = 0.0 ! ! A21 A(3,10,17) 109.8986 -DE/DX = 0.0 ! ! A22 A(7,10,14) 107.243 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.7566 -DE/DX = 0.0 ! ! A24 A(14,10,17) 108.5851 -DE/DX = 0.0 ! ! A25 A(4,11,15) 113.3266 -DE/DX = 0.0 ! ! A26 A(4,11,16) 112.5797 -DE/DX = 0.0 ! ! A27 A(4,11,18) 108.918 -DE/DX = 0.0 ! ! A28 A(15,11,16) 108.9934 -DE/DX = 0.0 ! ! A29 A(15,11,18) 102.8221 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7324 -DE/DX = 0.0 ! ! A31 A(10,14,18) 101.7823 -DE/DX = 0.0 ! ! A32 A(10,14,19) 103.2463 -DE/DX = 0.0 ! ! A33 A(18,14,19) 109.5447 -DE/DX = 0.0 ! ! A34 A(11,18,14) 119.403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2508 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7498 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6643 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6228 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7173 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4622 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.974 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2523 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5282 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2455 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8325 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.928 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3864 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8531 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -19.2936 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -141.2347 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 96.9512 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 162.5021 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 40.5611 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -81.253 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0316 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8407 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7579 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1144 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -161.9188 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 73.8057 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -48.136 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 15.8261 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -108.4494 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 129.6089 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7627 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5773 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1098 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5502 -DE/DX = 0.0 ! ! D37 D(3,10,14,18) -23.8139 -DE/DX = 0.0 ! ! D38 D(3,10,14,19) -137.4036 -DE/DX = 0.0 ! ! D39 D(7,10,14,18) -148.5817 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) 97.8287 -DE/DX = 0.0 ! ! D41 D(17,10,14,18) 98.729 -DE/DX = 0.0 ! ! D42 D(17,10,14,19) -14.8607 -DE/DX = 0.0 ! ! D43 D(4,11,18,14) 63.2614 -DE/DX = 0.0 ! ! D44 D(15,11,18,14) -176.2549 -DE/DX = 0.0 ! ! D45 D(16,11,18,14) -60.3905 -DE/DX = 0.0 ! ! D46 D(10,14,18,11) -26.7054 -DE/DX = 0.0 ! ! D47 D(19,14,18,11) 82.1044 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.866873 0.603715 0.000000 2 6 0 -0.406279 0.044948 0.121613 3 6 0 -1.525820 0.869440 0.325980 4 6 0 -1.351913 2.266035 0.386015 5 6 0 -0.071173 2.819132 0.260113 6 6 0 1.037384 1.990637 0.075511 7 1 0 -2.920797 -0.772569 0.145205 8 1 0 1.730454 -0.042319 -0.152792 9 1 0 -0.529359 -1.034990 0.065763 10 6 0 -2.868856 0.268162 0.515576 11 6 0 -2.557925 3.149231 0.534806 12 1 0 0.061344 3.899645 0.304162 13 1 0 2.031962 2.423420 -0.015056 14 16 0 -4.218686 1.209596 -0.310651 15 1 0 -2.365552 4.205389 0.257518 16 1 0 -2.985203 3.116804 1.555549 17 1 0 -3.101032 0.194513 1.601520 18 8 0 -3.549416 2.745935 -0.417694 19 8 0 -5.288843 1.209823 0.689803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.429373 1.405320 0.000000 4 C 2.799165 2.428448 1.408661 0.000000 5 C 2.419847 2.797780 2.433441 1.400736 0.000000 6 C 1.399403 2.423220 2.808885 2.425077 1.396202 7 H 4.032578 2.644181 2.162136 3.428192 4.586270 8 H 1.089255 2.156048 3.415238 3.888418 3.406501 9 H 2.153867 1.088363 2.165064 3.417005 3.886124 10 C 3.786038 2.503860 1.483653 2.511852 3.794699 11 C 4.300571 3.799590 2.511234 1.502211 2.523560 12 H 3.406545 3.887246 3.420776 2.161638 1.089500 13 H 2.160784 3.408933 3.897303 3.411193 2.157657 14 S 5.130936 4.009701 2.787926 3.133655 4.485336 15 H 4.846333 4.600705 3.440697 2.192047 2.680651 16 H 4.855290 4.259498 2.948268 2.181571 3.202863 17 H 4.298440 3.078017 2.136310 2.971207 4.227061 18 O 4.926173 4.179174 2.858186 2.388571 3.544426 19 O 6.223828 5.051654 3.795862 4.087455 5.477097 6 7 8 9 10 6 C 0.000000 7 H 4.827770 0.000000 8 H 2.159949 4.717648 0.000000 9 H 3.407227 2.407104 2.477886 0.000000 10 C 4.291770 1.105890 4.657979 2.715471 0.000000 11 C 3.805199 3.957775 5.389710 4.673627 2.897862 12 H 2.156211 5.545089 4.305092 4.975579 4.671021 13 H 1.088434 5.896597 2.487920 4.304358 5.380030 14 S 5.327797 2.412737 6.081486 4.334857 1.841464 15 H 4.064262 5.010088 5.915120 5.556073 3.977646 16 H 4.431701 4.137685 5.927555 5.048567 3.034772 17 H 4.762484 1.757437 5.145576 3.237859 1.112926 18 O 4.674662 3.618271 5.976752 4.863113 2.733773 19 O 6.403762 3.135938 7.179718 5.299179 2.602579 11 12 13 14 15 11 C 0.000000 12 H 2.734390 0.000000 13 H 4.679339 2.482836 0.000000 14 S 2.689816 5.092447 6.374272 0.000000 15 H 1.108768 2.446524 4.752667 3.568150 0.000000 16 H 1.107039 3.385300 5.302785 2.939664 1.803848 17 H 3.187978 5.041008 5.824858 2.436379 4.293530 18 O 1.432815 3.858719 5.605168 1.679202 1.996860 19 O 3.353094 6.000697 7.454115 1.464972 4.207840 16 17 18 19 16 H 0.000000 17 H 2.924947 0.000000 18 O 2.085562 3.284513 0.000000 19 O 3.113334 2.578488 2.571341 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 2.998117 -0.931027 -0.162341 2 6 0 1.724965 -1.489794 -0.040728 3 6 0 0.605424 -0.665302 0.163639 4 6 0 0.779331 0.731293 0.223674 5 6 0 2.060071 1.284390 0.097772 6 6 0 3.168628 0.455895 -0.086830 7 1 0 -0.789553 -2.307311 -0.017136 8 1 0 3.861698 -1.577061 -0.315133 9 1 0 1.601885 -2.569732 -0.096578 10 6 0 -0.737612 -1.266580 0.353235 11 6 0 -0.426681 1.614489 0.372465 12 1 0 2.192588 2.364903 0.141821 13 1 0 4.163206 0.888678 -0.177397 14 16 0 -2.087442 -0.325146 -0.472992 15 1 0 -0.234308 2.670647 0.095177 16 1 0 -0.853959 1.582062 1.393208 17 1 0 -0.969788 -1.340229 1.439179 18 8 0 -1.418172 1.211193 -0.580035 19 8 0 -3.157599 -0.324919 0.527462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255095 0.6885764 0.5673253 1\1\GINC-CX1-102-19-1\FOpt\RPM6\ZDO\C8H8O2S1\SCAN-USER-1\07-Nov-2017\0 \\# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print\\Title Card Required\\0,1\C,0.86687306,0.60371516,0.\C,-0.406278 94,0.04494816,0.121613\C,-1.52581994,0.86944016,0.32598\C,-1.35191294, 2.26603516,0.386015\C,-0.07117294,2.81913216,0.260113\C,1.03738406,1.9 9063716,0.075511\H,-2.92079694,-0.77256884,0.145205\H,1.73045406,-0.04 231884,-0.152792\H,-0.52935894,-1.03498984,0.065763\C,-2.86885594,0.26 816216,0.515576\C,-2.55792494,3.14923116,0.534806\H,0.06134406,3.89964 516,0.304162\H,2.03196206,2.42342016,-0.015056\S,-4.21868594,1.2095961 6,-0.310651\H,-2.36555194,4.20538916,0.257518\H,-2.98520294,3.11680416 ,1.555549\H,-3.10103194,0.19451316,1.60152\O,-3.54941594,2.74593516,-0 .417694\O,-5.28884294,1.20982316,0.689803\\Version=ES64L-G09RevD.01\St ate=1-A\HF=-0.0789678\RMSD=3.648e-09\RMSF=2.467e-05\Dipole=1.5620738,- 0.3632161,-0.3275273\PG=C01 [X(C8H8O2S1)]\\@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 23:46:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.86687306,0.60371516,0. C,0,-0.40627894,0.04494816,0.121613 C,0,-1.52581994,0.86944016,0.32598 C,0,-1.35191294,2.26603516,0.386015 C,0,-0.07117294,2.81913216,0.260113 C,0,1.03738406,1.99063716,0.075511 H,0,-2.92079694,-0.77256884,0.145205 H,0,1.73045406,-0.04231884,-0.152792 H,0,-0.52935894,-1.03498984,0.065763 C,0,-2.86885594,0.26816216,0.515576 C,0,-2.55792494,3.14923116,0.534806 H,0,0.06134406,3.89964516,0.304162 H,0,2.03196206,2.42342016,-0.015056 S,0,-4.21868594,1.20959616,-0.310651 H,0,-2.36555194,4.20538916,0.257518 H,0,-2.98520294,3.11680416,1.555549 H,0,-3.10103194,0.19451316,1.60152 O,0,-3.54941594,2.74593516,-0.417694 O,0,-5.28884294,1.20982316,0.689803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3994 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4053 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4087 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4837 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4007 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.5022 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3962 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) 1.1059 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.8415 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1129 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.107 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.4328 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.6792 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.214 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.867 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.919 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2977 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 119.7319 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 119.9685 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3087 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1295 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.5377 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.035 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 119.2094 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.7172 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.2344 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 119.9459 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 119.8196 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9002 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 120.061 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 120.0379 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 112.4023 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 113.5169 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 109.8986 calculate D2E/DX2 analytically ! ! A22 A(7,10,14) 107.243 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 104.7566 calculate D2E/DX2 analytically ! ! A24 A(14,10,17) 108.5851 calculate D2E/DX2 analytically ! ! A25 A(4,11,15) 113.3266 calculate D2E/DX2 analytically ! ! A26 A(4,11,16) 112.5797 calculate D2E/DX2 analytically ! ! A27 A(4,11,18) 108.918 calculate D2E/DX2 analytically ! ! A28 A(15,11,16) 108.9934 calculate D2E/DX2 analytically ! ! A29 A(15,11,18) 102.8221 calculate D2E/DX2 analytically ! ! A30 A(16,11,18) 109.7324 calculate D2E/DX2 analytically ! ! A31 A(10,14,18) 101.7823 calculate D2E/DX2 analytically ! ! A32 A(10,14,19) 103.2463 calculate D2E/DX2 analytically ! ! A33 A(18,14,19) 109.5447 calculate D2E/DX2 analytically ! ! A34 A(11,18,14) 119.403 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2508 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.7498 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6643 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.1653 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.6228 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.7173 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4622 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.1978 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.974 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -177.2523 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.5282 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 2.2455 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8325 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 176.928 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 177.3864 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -4.8531 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -19.2936 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,14) -141.2347 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 96.9512 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 162.5021 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,14) 40.5611 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -81.253 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0316 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8407 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -177.7579 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 2.1144 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,15) -161.9188 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) 73.8057 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,18) -48.136 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,15) 15.8261 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,16) -108.4494 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,18) 129.6089 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.7627 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.5773 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.1098 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.5502 calculate D2E/DX2 analytically ! ! D37 D(3,10,14,18) -23.8139 calculate D2E/DX2 analytically ! ! D38 D(3,10,14,19) -137.4036 calculate D2E/DX2 analytically ! ! D39 D(7,10,14,18) -148.5817 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,19) 97.8287 calculate D2E/DX2 analytically ! ! D41 D(17,10,14,18) 98.729 calculate D2E/DX2 analytically ! ! D42 D(17,10,14,19) -14.8607 calculate D2E/DX2 analytically ! ! D43 D(4,11,18,14) 63.2614 calculate D2E/DX2 analytically ! ! D44 D(15,11,18,14) -176.2549 calculate D2E/DX2 analytically ! ! D45 D(16,11,18,14) -60.3905 calculate D2E/DX2 analytically ! ! D46 D(10,14,18,11) -26.7054 calculate D2E/DX2 analytically ! ! D47 D(19,14,18,11) 82.1044 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 0.866873 0.603715 0.000000 2 6 0 -0.406279 0.044948 0.121613 3 6 0 -1.525820 0.869440 0.325980 4 6 0 -1.351913 2.266035 0.386015 5 6 0 -0.071173 2.819132 0.260113 6 6 0 1.037384 1.990637 0.075511 7 1 0 -2.920797 -0.772569 0.145205 8 1 0 1.730454 -0.042319 -0.152792 9 1 0 -0.529359 -1.034990 0.065763 10 6 0 -2.868856 0.268162 0.515576 11 6 0 -2.557925 3.149231 0.534806 12 1 0 0.061344 3.899645 0.304162 13 1 0 2.031962 2.423420 -0.015056 14 16 0 -4.218686 1.209596 -0.310651 15 1 0 -2.365552 4.205389 0.257518 16 1 0 -2.985203 3.116804 1.555549 17 1 0 -3.101032 0.194513 1.601520 18 8 0 -3.549416 2.745935 -0.417694 19 8 0 -5.288843 1.209823 0.689803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395681 0.000000 3 C 2.429373 1.405320 0.000000 4 C 2.799165 2.428448 1.408661 0.000000 5 C 2.419847 2.797780 2.433441 1.400736 0.000000 6 C 1.399403 2.423220 2.808885 2.425077 1.396202 7 H 4.032578 2.644181 2.162136 3.428192 4.586270 8 H 1.089255 2.156048 3.415238 3.888418 3.406501 9 H 2.153867 1.088363 2.165064 3.417005 3.886124 10 C 3.786038 2.503860 1.483653 2.511852 3.794699 11 C 4.300571 3.799590 2.511234 1.502211 2.523560 12 H 3.406545 3.887246 3.420776 2.161638 1.089500 13 H 2.160784 3.408933 3.897303 3.411193 2.157657 14 S 5.130936 4.009701 2.787926 3.133655 4.485336 15 H 4.846333 4.600705 3.440697 2.192047 2.680651 16 H 4.855290 4.259498 2.948268 2.181571 3.202863 17 H 4.298440 3.078017 2.136310 2.971207 4.227061 18 O 4.926173 4.179174 2.858186 2.388571 3.544426 19 O 6.223828 5.051654 3.795862 4.087455 5.477097 6 7 8 9 10 6 C 0.000000 7 H 4.827770 0.000000 8 H 2.159949 4.717648 0.000000 9 H 3.407227 2.407104 2.477886 0.000000 10 C 4.291770 1.105890 4.657979 2.715471 0.000000 11 C 3.805199 3.957775 5.389710 4.673627 2.897862 12 H 2.156211 5.545089 4.305092 4.975579 4.671021 13 H 1.088434 5.896597 2.487920 4.304358 5.380030 14 S 5.327797 2.412737 6.081486 4.334857 1.841464 15 H 4.064262 5.010088 5.915120 5.556073 3.977646 16 H 4.431701 4.137685 5.927555 5.048567 3.034772 17 H 4.762484 1.757437 5.145576 3.237859 1.112926 18 O 4.674662 3.618271 5.976752 4.863113 2.733773 19 O 6.403762 3.135938 7.179718 5.299179 2.602579 11 12 13 14 15 11 C 0.000000 12 H 2.734390 0.000000 13 H 4.679339 2.482836 0.000000 14 S 2.689816 5.092447 6.374272 0.000000 15 H 1.108768 2.446524 4.752667 3.568150 0.000000 16 H 1.107039 3.385300 5.302785 2.939664 1.803848 17 H 3.187978 5.041008 5.824858 2.436379 4.293530 18 O 1.432815 3.858719 5.605168 1.679202 1.996860 19 O 3.353094 6.000697 7.454115 1.464972 4.207840 16 17 18 19 16 H 0.000000 17 H 2.924947 0.000000 18 O 2.085562 3.284513 0.000000 19 O 3.113334 2.578488 2.571341 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 2.998117 -0.931027 -0.162341 2 6 0 1.724965 -1.489794 -0.040728 3 6 0 0.605424 -0.665302 0.163639 4 6 0 0.779331 0.731293 0.223674 5 6 0 2.060071 1.284390 0.097772 6 6 0 3.168628 0.455895 -0.086830 7 1 0 -0.789553 -2.307311 -0.017136 8 1 0 3.861698 -1.577061 -0.315133 9 1 0 1.601885 -2.569732 -0.096578 10 6 0 -0.737612 -1.266580 0.353235 11 6 0 -0.426681 1.614489 0.372465 12 1 0 2.192588 2.364903 0.141821 13 1 0 4.163206 0.888678 -0.177397 14 16 0 -2.087442 -0.325146 -0.472992 15 1 0 -0.234308 2.670647 0.095177 16 1 0 -0.853959 1.582062 1.393208 17 1 0 -0.969788 -1.340229 1.439179 18 8 0 -1.418172 1.211193 -0.580035 19 8 0 -3.157599 -0.324919 0.527462 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4255095 0.6885764 0.5673253 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.665620412059 -1.759385702760 -0.306780051613 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 3.259711859666 -2.815302425939 -0.076964787414 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 1.144085896715 -1.257238453659 0.309232873185 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 1.472722366482 1.381943631438 0.422682581573 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 3.892970161311 2.427145608165 0.184762281990 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 5.987839372799 0.861517061130 -0.164084941593 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 -1.492038438795 -4.360185904063 -0.032382368487 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 7.297552057064 -2.980212953161 -0.595515086909 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 3.027124469939 -4.856089498141 -0.182505991936 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 -1.393884272706 -2.393489331119 0.667517389076 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 -0.806310110489 3.050942078399 0.703856822611 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 4.143390896499 4.469019273791 0.268002828418 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 7.867319369432 1.679358500689 -0.335231768270 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 S14 Shell 14 SPD 6 bf 38 - 46 -3.944693388196 -0.614437027309 -0.893825364520 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 H15 Shell 15 S 6 bf 47 - 47 -0.442777925575 5.046791469751 0.179858442675 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 48 - 48 -1.613748510013 2.989663888451 2.632781544671 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 H17 Shell 17 S 6 bf 49 - 49 -1.832633320331 -2.532665793161 2.719654144726 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 O18 Shell 18 SP 6 bf 50 - 53 -2.679956525354 2.288822993614 -1.096107318962 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 O19 Shell 19 SP 6 bf 54 - 57 -5.966997037408 -0.614008161256 0.996758704030 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1015202214 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677646066E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-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=2.66D-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=2.19D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.67D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.14D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-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 -- -1.16075 -1.11125 -1.07098 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91672 -0.87001 -0.80693 -0.78786 -0.71642 Alpha occ. eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56339 Alpha occ. eigenvalues -- -0.54422 -0.53561 -0.52806 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46836 -0.45467 -0.44918 -0.40691 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35815 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00128 0.01079 0.03005 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11188 0.12388 0.13384 0.15741 Alpha virt. eigenvalues -- 0.16470 0.16927 0.17407 0.17634 0.18299 Alpha virt. eigenvalues -- 0.19065 0.19571 0.19953 0.20470 0.20767 Alpha virt. eigenvalues -- 0.20973 0.21364 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22959 0.23361 0.26548 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16075 -1.11125 -1.07098 -1.00380 -0.98288 1 1 C 1S 0.02879 0.30697 -0.21956 -0.15094 0.36054 2 1PX -0.01697 -0.09889 0.04656 -0.06042 -0.04426 3 1PY 0.00712 0.06951 -0.03946 -0.11451 -0.02410 4 1PZ 0.00255 0.01734 -0.00894 0.00023 0.00383 5 2 C 1S 0.05807 0.32382 -0.18362 0.18956 0.29206 6 1PX -0.02542 0.00041 -0.03877 -0.16876 0.10618 7 1PY 0.02355 0.12510 -0.04904 -0.00470 0.00591 8 1PZ 0.00426 0.00908 -0.00016 0.02322 -0.01416 9 3 C 1S 0.15793 0.36640 -0.05446 0.40560 -0.04532 10 1PX -0.04852 0.09681 -0.08982 -0.10176 0.07741 11 1PY 0.02177 0.06030 0.05207 -0.11172 -0.16543 12 1PZ 0.00246 -0.00854 0.00771 0.01288 -0.02785 13 4 C 1S 0.13608 0.38619 0.06615 -0.01082 -0.39831 14 1PX -0.04637 0.06549 -0.14803 -0.11086 0.00912 15 1PY -0.02671 -0.06330 0.06625 -0.16876 -0.10189 16 1PZ -0.00316 -0.01563 0.00182 0.01144 -0.01944 17 5 C 1S 0.04608 0.33294 -0.10996 -0.30110 -0.25336 18 1PX -0.02294 -0.03505 -0.06223 -0.06705 0.15218 19 1PY -0.01833 -0.11933 0.06336 0.03179 -0.03079 20 1PZ 0.00045 -0.00342 0.00728 0.01174 -0.02354 21 6 C 1S 0.02684 0.30640 -0.20262 -0.33279 0.12047 22 1PX -0.01672 -0.11471 0.04469 0.04996 0.05323 23 1PY -0.00480 -0.04470 0.04225 -0.01897 -0.15163 24 1PZ 0.00145 0.01056 -0.00319 -0.00641 -0.01722 25 7 H 1S 0.07885 0.03202 -0.02006 0.19531 0.00347 26 8 H 1S 0.00603 0.08676 -0.07203 -0.05846 0.15379 27 9 H 1S 0.01994 0.09408 -0.05956 0.10094 0.12468 28 10 C 1S 0.23185 0.08730 -0.01223 0.44147 -0.02793 29 1PX -0.04993 0.09980 0.01380 0.11241 -0.00172 30 1PY 0.07259 0.02398 0.02893 0.01406 -0.02586 31 1PZ -0.02520 -0.00378 -0.00258 -0.01310 -0.01613 32 11 C 1S 0.16112 0.18110 0.35706 -0.09948 -0.26640 33 1PX -0.04582 0.04946 -0.10905 0.02854 -0.18797 34 1PY -0.07157 -0.04999 -0.06430 -0.03239 0.00294 35 1PZ -0.03867 -0.02531 -0.10943 0.04076 -0.06860 36 12 H 1S 0.01369 0.09941 -0.02194 -0.12627 -0.12384 37 13 H 1S 0.00538 0.08616 -0.06563 -0.13327 0.04950 38 14 S 1S 0.57418 -0.15241 -0.08843 0.02190 0.06607 39 1PX -0.05121 0.11355 0.18565 0.14058 0.07114 40 1PY 0.06737 0.00451 0.12768 -0.09943 0.12194 41 1PZ 0.23576 -0.07901 -0.09889 -0.00697 -0.05456 42 1D 0 -0.00364 -0.00591 -0.01743 -0.00589 -0.01520 43 1D+1 -0.04778 0.02847 0.03678 0.02839 0.00841 44 1D-1 -0.00689 0.00251 0.00419 -0.00692 -0.00313 45 1D+2 0.02412 -0.01125 -0.02689 -0.00096 -0.02387 46 1D-2 0.00735 -0.00013 0.01542 -0.01636 0.01551 47 15 H 1S 0.04342 0.06847 0.13037 -0.06318 -0.12681 48 16 H 1S 0.07074 0.06272 0.13009 -0.02910 -0.11217 49 17 H 1S 0.09757 0.02877 -0.01008 0.17639 -0.02086 50 18 O 1S 0.32447 0.07909 0.59706 -0.20626 0.41907 51 1PX 0.00067 0.07349 0.13742 -0.01272 -0.07837 52 1PY -0.12124 0.02227 -0.00705 -0.02893 -0.08755 53 1PZ 0.09596 0.03308 0.14166 -0.03829 -0.01337 54 19 O 1S 0.47031 -0.24414 -0.33620 -0.18700 -0.13302 55 1PX 0.21761 -0.08180 -0.08826 -0.02087 -0.01675 56 1PY 0.00867 0.00109 0.02108 -0.02017 0.02144 57 1PZ -0.16652 0.07855 0.09285 0.04593 0.01480 6 7 8 9 10 O O O O O Eigenvalues -- -0.91672 -0.87001 -0.80693 -0.78786 -0.71642 1 1 C 1S 0.17629 0.28058 0.23751 -0.01770 -0.21940 2 1PX -0.10661 0.14616 0.04364 -0.16223 -0.08420 3 1PY -0.16707 0.07094 -0.06236 -0.24047 0.11836 4 1PZ 0.00229 -0.01265 -0.01121 0.00256 0.01727 5 2 C 1S 0.32383 -0.12604 -0.09539 0.30203 0.15639 6 1PX 0.07449 0.14321 0.21458 0.09922 -0.21973 7 1PY -0.00018 -0.05841 0.04704 -0.17919 0.00727 8 1PZ -0.00820 -0.02001 -0.03030 -0.02776 0.02227 9 3 C 1S 0.03807 -0.19597 -0.10114 -0.27454 0.12797 10 1PX 0.16205 -0.19736 -0.00119 0.07482 0.12844 11 1PY -0.00852 -0.07613 0.25820 -0.21606 -0.11415 12 1PZ -0.01760 0.03066 -0.00462 -0.03357 -0.04563 13 4 C 1S 0.05678 -0.17334 0.25410 -0.09607 -0.17860 14 1PX -0.13362 -0.18478 -0.06761 0.15518 -0.13891 15 1PY 0.02204 0.13580 -0.00426 0.31350 -0.07398 16 1PZ 0.01783 0.03739 0.02035 -0.00035 0.03975 17 5 C 1S -0.28701 -0.14625 -0.15187 0.30061 -0.08855 18 1PX -0.13717 0.12510 -0.20327 -0.07304 0.25777 19 1PY 0.02348 0.02717 -0.04598 0.17448 -0.01063 20 1PZ 0.01764 -0.01253 0.02572 0.01941 -0.02300 21 6 C 1S -0.28158 0.24808 -0.14414 -0.21348 0.20144 22 1PX 0.03764 0.12615 0.02544 -0.12816 0.07091 23 1PY -0.14865 -0.12480 -0.20583 0.14112 0.16127 24 1PZ -0.01415 -0.02348 -0.01595 0.02448 0.00486 25 7 H 1S -0.12411 0.16184 -0.12587 0.10705 -0.16385 26 8 H 1S 0.08697 0.16959 0.14881 0.00059 -0.18706 27 9 H 1S 0.14145 -0.02963 -0.08498 0.23688 0.07990 28 10 C 1S -0.28676 0.31360 -0.14196 0.07448 -0.24169 29 1PX 0.05842 -0.08873 -0.15001 -0.15344 0.05034 30 1PY -0.01342 -0.04466 0.14044 -0.10899 0.12971 31 1PZ 0.02107 0.02319 -0.06151 -0.02970 -0.11071 32 11 C 1S 0.31053 0.33310 -0.01357 0.07126 0.21297 33 1PX -0.00170 -0.02232 0.18105 0.04597 -0.06384 34 1PY 0.03845 0.06998 -0.11175 0.11510 0.06729 35 1PZ 0.00346 0.05457 0.10448 0.03116 0.19301 36 12 H 1S -0.12457 -0.03941 -0.11002 0.23386 -0.02775 37 13 H 1S -0.13972 0.15046 -0.09808 -0.13261 0.17185 38 14 S 1S -0.20955 0.00605 0.35371 0.19682 0.25821 39 1PX -0.19608 0.07565 0.12614 0.06247 -0.00117 40 1PY -0.01397 -0.17735 0.06908 -0.03586 0.08577 41 1PZ 0.04184 0.06671 -0.04777 -0.01060 -0.03127 42 1D 0 0.01993 0.00822 -0.01536 -0.00483 -0.00505 43 1D+1 -0.03286 0.02205 0.01751 0.01247 -0.00230 44 1D-1 0.01442 -0.00147 -0.00644 -0.00708 0.01451 45 1D+2 0.02436 0.01441 -0.01969 -0.01307 -0.00417 46 1D-2 0.00108 -0.02688 0.01249 -0.00625 0.01045 47 15 H 1S 0.15126 0.17106 -0.06176 0.10112 0.10231 48 16 H 1S 0.13595 0.17827 0.01070 0.03741 0.21804 49 17 H 1S -0.11921 0.16343 -0.08573 0.03907 -0.18523 50 18 O 1S -0.08163 -0.24111 -0.18898 -0.03714 -0.21669 51 1PX 0.12555 0.14560 -0.12043 -0.04650 -0.07211 52 1PY 0.17249 0.12110 -0.27939 -0.04130 -0.12831 53 1PZ 0.09063 0.11305 -0.06065 -0.01221 0.11148 54 19 O 1S 0.31409 -0.07829 -0.33255 -0.20438 -0.23224 55 1PX -0.00812 0.01852 0.07708 0.05530 0.09314 56 1PY 0.00212 -0.04313 0.02070 -0.01355 0.04738 57 1PZ -0.02553 0.02752 -0.05332 -0.03203 -0.10494 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62092 -0.60932 -0.58625 -0.56339 1 1 C 1S 0.04383 -0.03944 0.01457 0.16544 -0.07919 2 1PX 0.23808 0.04780 -0.18844 0.20302 0.15998 3 1PY -0.16296 -0.14686 -0.20920 -0.15632 -0.11261 4 1PZ -0.03358 -0.05036 0.02938 -0.03824 0.04212 5 2 C 1S 0.02852 0.07718 0.02633 -0.15242 0.04470 6 1PX -0.04225 0.01725 0.28553 -0.02483 -0.05338 7 1PY -0.25422 -0.16364 -0.03829 0.20116 -0.19303 8 1PZ 0.00353 -0.07825 0.00014 0.01503 0.10871 9 3 C 1S 0.06734 0.02087 -0.04976 0.24099 -0.01281 10 1PX -0.20586 -0.05644 -0.10247 -0.10636 0.13906 11 1PY -0.07923 0.11048 0.20082 -0.03967 0.13039 12 1PZ 0.06005 -0.13036 0.11317 0.00717 0.19610 13 4 C 1S 0.06885 0.06154 -0.07094 -0.17184 0.13834 14 1PX -0.17988 -0.16730 -0.08911 0.11997 0.11038 15 1PY 0.12330 -0.05275 -0.20619 -0.14745 -0.10532 16 1PZ 0.07951 -0.15605 0.08141 -0.02471 0.11182 17 5 C 1S 0.03854 0.00059 0.09830 0.15338 -0.04273 18 1PX 0.01338 0.08688 0.26108 0.02155 -0.09920 19 1PY 0.25876 0.11418 0.00217 0.28916 -0.06207 20 1PZ 0.03407 -0.07936 0.00697 0.01128 0.08540 21 6 C 1S 0.03649 0.03906 -0.04940 -0.17764 0.03595 22 1PX 0.26431 0.14709 -0.19832 -0.03461 0.24578 23 1PY 0.10026 0.17435 0.21505 -0.03005 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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 S 1S 0.00000 0.00000 1.83800 39 1PX 0.00000 0.00000 0.00000 0.77486 40 1PY 0.00000 0.00000 0.00000 0.00000 0.76273 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.04886 42 1D 0 0.00000 0.08567 43 1D+1 0.00000 0.00000 0.07035 44 1D-1 0.00000 0.00000 0.00000 0.03364 45 1D+2 0.00000 0.00000 0.00000 0.00000 0.06081 46 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 47 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D-2 0.10476 47 15 H 1S 0.00000 0.84541 48 16 H 1S 0.00000 0.00000 0.86159 49 17 H 1S 0.00000 0.00000 0.00000 0.79086 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.86900 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.59203 52 1PY 0.00000 1.50869 53 1PZ 0.00000 0.00000 1.58908 54 19 O 1S 0.00000 0.00000 0.00000 1.88506 55 1PX 0.00000 0.00000 0.00000 0.00000 1.49439 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.70010 57 1PZ 0.00000 1.62403 Gross orbital populations: 1 1 1 C 1S 1.10525 2 1PX 1.02440 3 1PY 1.00302 4 1PZ 0.97847 5 2 C 1S 1.10880 6 1PX 0.98439 7 1PY 1.07205 8 1PZ 1.04238 9 3 C 1S 1.07996 10 1PX 0.91868 11 1PY 0.94564 12 1PZ 0.95998 13 4 C 1S 1.10262 14 1PX 0.97785 15 1PY 0.98106 16 1PZ 1.03889 17 5 C 1S 1.10613 18 1PX 0.96976 19 1PY 1.06338 20 1PZ 0.98582 21 6 C 1S 1.10530 22 1PX 1.05162 23 1PY 0.99163 24 1PZ 1.01820 25 7 H 1S 0.81137 26 8 H 1S 0.85413 27 9 H 1S 0.84640 28 10 C 1S 1.13564 29 1PX 1.09588 30 1PY 1.17208 31 1PZ 1.20833 32 11 C 1S 1.09791 33 1PX 0.88612 34 1PY 1.04869 35 1PZ 0.98803 36 12 H 1S 0.85110 37 13 H 1S 0.84914 38 14 S 1S 1.83800 39 1PX 0.77486 40 1PY 0.76273 41 1PZ 1.04886 42 1D 0 0.08567 43 1D+1 0.07035 44 1D-1 0.03364 45 1D+2 0.06081 46 1D-2 0.10476 47 15 H 1S 0.84541 48 16 H 1S 0.86159 49 17 H 1S 0.79086 50 18 O 1S 1.86900 51 1PX 1.59203 52 1PY 1.50869 53 1PZ 1.58908 54 19 O 1S 1.88506 55 1PX 1.49439 56 1PY 1.70010 57 1PZ 1.62403 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.111140 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.207616 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.100423 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125094 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166743 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 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.811372 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.854127 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846404 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.611927 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.020742 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851096 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.849139 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 4.779688 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.845409 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.861585 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.790855 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.558798 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 S 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 O 0.000000 19 O 6.703584 Mulliken charges: 1 1 C -0.111140 2 C -0.207616 3 C 0.095741 4 C -0.100423 5 C -0.125094 6 C -0.166743 7 H 0.188628 8 H 0.145873 9 H 0.153596 10 C -0.611927 11 C -0.020742 12 H 0.148904 13 H 0.150861 14 S 1.220312 15 H 0.154591 16 H 0.138415 17 H 0.209145 18 O -0.558798 19 O -0.703584 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034734 2 C -0.054020 3 C 0.095741 4 C -0.100423 5 C 0.023810 6 C -0.015882 10 C -0.214153 11 C 0.272264 14 S 1.220312 18 O -0.558798 19 O -0.703584 APT charges: 1 1 C -0.104316 2 C -0.271714 3 C 0.210387 4 C -0.146020 5 C -0.105651 6 C -0.263770 7 H 0.214050 8 H 0.181975 9 H 0.180933 10 C -0.820979 11 C 0.101589 12 H 0.173431 13 H 0.194150 14 S 1.587653 15 H 0.129608 16 H 0.108399 17 H 0.207796 18 O -0.760400 19 O -0.817146 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.077660 2 C -0.090781 3 C 0.210387 4 C -0.146020 5 C 0.067780 6 C -0.069621 10 C -0.399133 11 C 0.339597 14 S 1.587653 18 O -0.760400 19 O -0.817146 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9704 Y= -0.9232 Z= -0.8325 Tot= 4.1605 N-N= 3.411015202214D+02 E-N=-6.104207555324D+02 KE=-3.436845294154D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160754 -0.937673 2 O -1.111252 -1.081566 3 O -1.070982 -0.934242 4 O -1.003801 -0.991759 5 O -0.982878 -0.937107 6 O -0.916722 -0.877248 7 O -0.870012 -0.845266 8 O -0.806926 -0.725385 9 O -0.787862 -0.763328 10 O -0.716418 -0.688458 11 O -0.653318 -0.584985 12 O -0.620923 -0.557309 13 O -0.609316 -0.553352 14 O -0.586250 -0.580618 15 O -0.563394 -0.506721 16 O -0.544216 -0.499015 17 O -0.535613 -0.487219 18 O -0.528065 -0.496005 19 O -0.518421 -0.443259 20 O -0.494422 -0.437666 21 O -0.475209 -0.434431 22 O -0.468358 -0.425739 23 O -0.454670 -0.354853 24 O -0.449176 -0.417666 25 O -0.406906 -0.288829 26 O -0.399292 -0.284432 27 O -0.365651 -0.389255 28 O -0.358151 -0.384335 29 O -0.326924 -0.276506 30 V -0.004165 -0.254706 31 V -0.001278 -0.276114 32 V 0.010794 -0.144358 33 V 0.030051 -0.154856 34 V 0.044744 -0.118427 35 V 0.083888 -0.235319 36 V 0.111878 -0.148616 37 V 0.123878 -0.198440 38 V 0.133838 -0.196908 39 V 0.157411 -0.230107 40 V 0.164702 -0.216517 41 V 0.169266 -0.171473 42 V 0.174066 -0.205535 43 V 0.176340 -0.223965 44 V 0.182994 -0.226158 45 V 0.190646 -0.240627 46 V 0.195708 -0.245614 47 V 0.199527 -0.257188 48 V 0.204696 -0.250302 49 V 0.207673 -0.124585 50 V 0.209730 -0.209413 51 V 0.213645 -0.151721 52 V 0.215528 -0.228923 53 V 0.218251 -0.228657 54 V 0.221877 -0.191965 55 V 0.229587 -0.122937 56 V 0.233607 -0.106232 57 V 0.265480 -0.030359 Total kinetic energy from orbitals=-3.436845294154D+01 Exact polarizability: 142.013 3.477 102.854 -8.207 -0.302 38.576 Approx polarizability: 106.386 5.818 95.490 -10.287 -0.278 30.856 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 --- -0.9576 -0.3486 -0.0527 1.0701 1.4323 1.6788 Low frequencies --- 46.1453 115.6854 147.1282 Diagonal vibrational polarizability: 36.8292529 35.3966559 54.1614673 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 -- 46.1453 115.6854 147.1282 Red. masses -- 5.4265 4.9195 3.6144 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5099 3.4673 5.3471 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 -0.12 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 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 15 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 16 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 17 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 18 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 19 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 4 5 6 A A A Frequencies -- 236.7229 270.8096 296.5862 Red. masses -- 3.9020 4.8801 5.1586 Frc consts -- 0.1288 0.2109 0.2674 IR Inten -- 13.4740 3.1872 19.9373 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 16 0.02 0.05 -0.03 -0.12 -0.01 0.08 -0.15 0.06 -0.01 15 1 0.11 0.06 -0.31 0.12 -0.06 -0.29 -0.19 -0.02 0.46 16 1 -0.05 0.37 -0.12 0.13 0.21 -0.06 -0.17 -0.49 0.05 17 1 -0.15 -0.24 -0.12 0.04 -0.37 -0.13 -0.03 0.29 0.00 18 8 0.04 0.02 -0.07 0.04 -0.10 0.04 0.21 -0.13 -0.16 19 8 0.11 -0.21 0.07 -0.29 0.10 -0.12 -0.07 -0.19 0.08 7 8 9 A A A Frequencies -- 341.1149 351.4036 431.1481 Red. masses -- 3.8769 4.5260 3.4645 Frc consts -- 0.2658 0.3293 0.3794 IR Inten -- 7.5904 13.1143 39.4404 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 0.16 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 -0.38 -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 -0.27 -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 16 0.05 -0.11 0.03 0.06 0.11 0.11 0.09 0.03 0.13 15 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 -0.20 0.08 0.41 16 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 -0.18 -0.41 -0.01 17 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 0.23 -0.31 0.00 18 8 0.08 -0.11 0.07 0.19 0.00 -0.09 -0.02 0.10 -0.15 19 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 -0.08 -0.03 -0.06 10 11 12 A A A Frequencies -- 445.6561 468.6380 558.3043 Red. masses -- 3.0392 3.5935 4.0347 Frc consts -- 0.3556 0.4650 0.7410 IR Inten -- 9.8926 0.2449 5.8692 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 -0.03 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 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 15 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 16 1 -0.09 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 17 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 18 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 19 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 13 14 15 A A A Frequencies -- 578.4770 643.4465 692.2075 Red. masses -- 5.4970 7.7082 4.5223 Frc consts -- 1.0838 1.8803 1.2767 IR Inten -- 5.6318 72.2346 23.6813 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 0.00 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 16 -0.02 0.00 -0.02 0.09 0.25 -0.01 0.10 0.03 0.07 15 1 -0.09 0.17 0.04 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 16 1 -0.15 0.26 0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 17 1 -0.04 0.10 0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 18 8 0.09 -0.02 0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 19 8 0.01 -0.01 0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 16 17 18 A A A Frequencies -- 742.8481 798.3977 831.0134 Red. masses -- 4.8000 1.2223 5.2355 Frc consts -- 1.5606 0.4591 2.1302 IR Inten -- 26.7404 50.0032 8.1643 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 0.15 -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 16 0.09 -0.10 0.06 0.00 0.01 0.01 -0.01 0.01 0.00 15 1 0.02 0.02 0.08 -0.07 0.05 0.08 -0.21 0.18 0.04 16 1 0.13 -0.08 0.04 0.05 -0.10 0.01 -0.20 0.20 0.05 17 1 -0.25 0.05 -0.16 0.04 0.15 0.00 0.09 0.19 -0.03 18 8 0.06 -0.01 0.02 0.01 -0.01 0.01 0.01 -0.03 -0.01 19 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 19 20 21 A A A Frequencies -- 862.7525 881.2551 902.3501 Red. masses -- 1.7949 2.9467 1.4701 Frc consts -- 0.7872 1.3483 0.7052 IR Inten -- 82.7924 5.0297 11.7200 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 -0.03 -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 0.01 -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 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 0.01 15 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 -0.09 0.07 0.13 16 1 0.03 0.07 0.03 0.10 0.00 -0.01 0.09 -0.18 0.00 17 1 0.21 -0.51 0.11 0.24 0.27 -0.02 -0.08 0.19 -0.05 18 8 0.01 0.00 0.01 0.02 0.02 0.01 0.01 -0.01 0.01 19 8 0.04 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 949.1286 971.6133 984.8513 Red. masses -- 1.5610 1.7184 1.7035 Frc consts -- 0.8285 0.9558 0.9735 IR Inten -- 8.7982 6.7496 0.6985 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 0.04 -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 0.38 -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 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.20 -0.16 -0.23 0.24 -0.21 -0.33 -0.07 0.06 0.10 16 1 -0.13 0.33 0.02 -0.13 0.46 0.05 0.03 -0.14 -0.02 17 1 -0.17 0.11 -0.05 -0.01 0.00 0.00 0.07 -0.03 0.02 18 8 0.01 0.02 -0.02 0.02 0.03 -0.02 -0.01 -0.01 0.01 19 8 -0.02 0.00 0.01 -0.01 0.00 0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 1048.1880 1068.0093 1084.6134 Red. masses -- 1.8474 6.4629 2.4149 Frc consts -- 1.1959 4.3433 1.6738 IR Inten -- 79.4369 150.6692 78.7749 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 -0.04 -0.11 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 0.14 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 16 0.05 0.01 -0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 15 1 0.10 0.04 0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 16 1 -0.09 -0.09 -0.04 0.30 0.03 0.12 -0.20 0.01 -0.04 17 1 -0.65 -0.06 -0.12 0.10 -0.11 0.03 0.59 0.06 0.11 18 8 -0.04 -0.03 -0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 19 8 -0.09 0.00 0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 28 29 30 A A A Frequencies -- 1104.0519 1131.4164 1150.4182 Red. masses -- 2.5054 1.3005 1.4233 Frc consts -- 1.7993 0.9808 1.1098 IR Inten -- 7.1204 20.5520 8.3291 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 0.09 0.00 -0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 6 6 0.02 0.12 0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 7 1 -0.34 -0.01 0.03 -0.01 -0.01 0.01 -0.03 -0.01 0.03 8 1 0.15 0.12 0.00 0.03 0.01 0.00 0.26 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 -0.15 -0.02 -0.01 0.05 0.01 0.08 -0.42 -0.04 14 16 0.02 0.00 -0.03 -0.01 0.00 0.01 0.00 0.00 0.00 15 1 -0.21 0.02 -0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 16 1 0.09 -0.10 -0.01 0.68 0.01 0.34 0.15 -0.03 0.07 17 1 0.50 -0.02 0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 18 8 0.10 0.04 0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 19 8 -0.05 0.00 0.05 0.02 0.00 -0.02 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1156.8325 1199.9579 1236.7816 Red. masses -- 1.4209 1.1320 1.2296 Frc consts -- 1.1203 0.9604 1.1082 IR Inten -- 9.1445 54.9038 25.7451 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 -0.39 -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 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 15 1 0.15 -0.07 -0.03 0.01 -0.01 -0.03 -0.03 0.01 0.02 16 1 -0.03 0.00 -0.02 0.00 -0.02 0.01 0.06 0.00 0.03 17 1 0.02 -0.08 0.01 0.37 -0.57 0.02 0.26 0.33 0.09 18 8 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 19 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9134 1265.1312 1268.6031 Red. masses -- 1.2912 1.2173 1.1280 Frc consts -- 1.1809 1.1480 1.0696 IR Inten -- 29.9663 18.5182 26.2807 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 -0.14 -0.01 0.10 8 1 -0.34 -0.42 0.01 0.05 0.03 0.00 -0.02 0.00 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 0.03 -0.06 -0.03 12 1 0.28 -0.04 -0.04 0.13 0.01 0.00 0.05 -0.02 0.00 13 1 0.00 0.01 0.00 0.12 -0.20 -0.02 -0.07 0.11 0.02 14 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 15 1 0.27 -0.05 0.05 0.40 0.03 0.46 -0.44 0.17 0.48 16 1 0.27 -0.11 0.10 0.50 0.26 0.21 -0.05 0.67 -0.03 17 1 -0.31 -0.27 -0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 18 8 0.00 -0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.8915 1294.1457 1354.0856 Red. masses -- 1.8462 1.5709 4.1425 Frc consts -- 1.7625 1.5502 4.4752 IR Inten -- 24.1786 39.6200 5.3163 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 -0.45 0.15 0.07 10 6 -0.08 -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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 16 1 -0.01 0.15 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 17 1 0.05 0.13 0.04 0.19 0.09 0.07 0.05 0.03 0.05 18 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 19 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1490.1644 1532.3470 1638.7585 Red. masses -- 4.9330 5.0434 10.4090 Frc consts -- 6.4540 6.9773 16.4698 IR Inten -- 14.6932 38.9016 4.0087 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 0.07 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 -0.05 -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 0.18 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 -0.03 -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 0.09 0.09 0.00 13 1 0.13 -0.52 -0.05 -0.16 0.15 0.03 -0.07 0.12 0.02 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.01 0.04 0.15 -0.05 -0.03 -0.17 0.03 0.02 16 1 -0.02 0.08 0.00 0.08 -0.06 0.03 -0.04 0.00 -0.02 17 1 0.01 0.04 0.00 0.08 0.01 0.02 -0.03 0.04 -0.01 18 8 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.8895 2652.9900 2655.3447 Red. masses -- 10.9602 1.0843 1.0856 Frc consts -- 17.5783 4.4963 4.5100 IR Inten -- 16.7741 66.9042 88.5658 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 0.23 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 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.12 0.02 -0.01 0.04 0.23 -0.04 -0.09 -0.52 0.10 16 1 0.02 -0.07 0.02 0.13 -0.01 -0.31 -0.28 0.01 0.68 17 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.71 -0.07 -0.03 0.32 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9676 2734.2869 2747.4319 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5588 4.6264 4.7569 IR Inten -- 60.4941 89.7811 14.0474 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 0.05 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 16 1 -0.23 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 17 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2752.1004 2757.7949 2766.7631 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7762 4.8024 4.8671 IR Inten -- 64.6512 213.2579 135.9057 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 16 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 17 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 16 and mass 31.97207 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 744.066852620.974633181.13973 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00617 -0.00942 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11641 0.03305 0.02723 Rotational constants (GHZ): 2.42551 0.68858 0.56733 Zero-point vibrational energy 356047.9 (Joules/Mol) 85.09749 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.39 166.45 211.68 340.59 389.63 (Kelvin) 426.72 490.79 505.59 620.33 641.20 674.26 803.27 832.30 925.77 995.93 1068.79 1148.71 1195.64 1241.31 1267.93 1298.28 1365.58 1397.93 1416.98 1508.11 1536.63 1560.51 1588.48 1627.85 1655.19 1664.42 1726.47 1779.45 1792.59 1820.24 1825.23 1831.40 1861.98 1948.22 2144.01 2204.70 2357.80 2373.82 3817.06 3820.44 3913.42 3934.02 3952.94 3959.65 3967.85 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= 0.100423 Sum of electronic and zero-point Energies= 0.056644 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066977 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.808 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.336 Vibration 1 0.595 1.979 4.976 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.827 Vibration 5 0.675 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 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643920D-46 -46.191168 -106.359095 Total V=0 0.153339D+17 16.185653 37.268843 Vib (Bot) 0.843612D-60 -60.073857 -138.325168 Vib (Bot) 1 0.448144D+01 0.651418 1.499945 Vib (Bot) 2 0.176823D+01 0.247538 0.569978 Vib (Bot) 3 0.137931D+01 0.139662 0.321584 Vib (Bot) 4 0.829544D+00 -0.081161 -0.186880 Vib (Bot) 5 0.713349D+00 -0.146698 -0.337785 Vib (Bot) 6 0.642446D+00 -0.192163 -0.442473 Vib (Bot) 7 0.543964D+00 -0.264430 -0.608873 Vib (Bot) 8 0.524557D+00 -0.280207 -0.645201 Vib (Bot) 9 0.403765D+00 -0.393871 -0.906922 Vib (Bot) 10 0.386151D+00 -0.413243 -0.951528 Vib (Bot) 11 0.360337D+00 -0.443291 -1.020715 Vib (Bot) 12 0.278843D+00 -0.554641 -1.277108 Vib (Bot) 13 0.263821D+00 -0.578690 -1.332484 Vib (V=0) 0.200892D+03 2.302963 5.302769 Vib (V=0) 1 0.500925D+01 0.699773 1.611286 Vib (V=0) 2 0.233756D+01 0.368763 0.849108 Vib (V=0) 3 0.196714D+01 0.293835 0.676581 Vib (V=0) 4 0.146858D+01 0.166897 0.384294 Vib (V=0) 5 0.137113D+01 0.137078 0.315635 Vib (V=0) 6 0.131409D+01 0.118624 0.273142 Vib (V=0) 7 0.123885D+01 0.093018 0.214182 Vib (V=0) 8 0.122468D+01 0.088022 0.202679 Vib (V=0) 9 0.114267D+01 0.057921 0.133369 Vib (V=0) 10 0.113175D+01 0.053752 0.123768 Vib (V=0) 11 0.111631D+01 0.047786 0.110032 Vib (V=0) 12 0.107250D+01 0.030396 0.069990 Vib (V=0) 13 0.106533D+01 0.027485 0.063288 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891610D+06 5.950175 13.700785 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000043385 -0.000048620 0.000001692 2 6 0.000072835 -0.000000940 -0.000005489 3 6 -0.000079955 0.000047445 0.000005806 4 6 0.000015029 -0.000068684 -0.000003899 5 6 0.000055658 -0.000000004 -0.000003844 6 6 -0.000024014 0.000052232 0.000006666 7 1 0.000000060 -0.000003772 0.000001443 8 1 0.000007917 0.000006729 -0.000000293 9 1 -0.000009125 -0.000000702 -0.000000155 10 6 0.000023462 0.000011080 -0.000001019 11 6 -0.000047039 0.000013500 -0.000021554 12 1 -0.000006300 0.000002422 0.000001491 13 1 0.000005714 -0.000008952 -0.000001632 14 16 0.000007012 0.000017489 0.000001513 15 1 0.000004131 -0.000001809 0.000007449 16 1 0.000010256 0.000004407 0.000006973 17 1 -0.000004096 0.000000295 -0.000000943 18 8 0.000000748 -0.000014507 0.000008658 19 8 0.000011091 -0.000007609 -0.000002864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079955 RMS 0.000024669 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036369 RMS 0.000010336 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02700 0.02777 Eigenvalues --- 0.02997 0.03304 0.03746 0.04168 0.04468 Eigenvalues --- 0.06090 0.07070 0.08310 0.08369 0.08939 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11838 Eigenvalues --- 0.14166 0.14527 0.15188 0.15631 0.16197 Eigenvalues --- 0.16384 0.19370 0.21232 0.24579 0.25088 Eigenvalues --- 0.25230 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28123 0.33879 0.38440 0.40291 Eigenvalues --- 0.48158 0.49180 0.52698 0.53138 0.53605 Eigenvalues --- 0.68712 Angle between quadratic step and forces= 59.88 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015722 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63746 -0.00003 0.00000 -0.00021 -0.00021 2.63724 R2 2.64449 0.00003 0.00000 0.00020 0.00020 2.64469 R3 2.05839 0.00000 0.00000 0.00001 0.00001 2.05841 R4 2.65567 0.00004 0.00000 0.00023 0.00023 2.65590 R5 2.05671 0.00000 0.00000 0.00001 0.00001 2.05672 R6 2.66198 -0.00003 0.00000 -0.00021 -0.00021 2.66178 R7 2.80370 -0.00003 0.00000 -0.00011 -0.00011 2.80359 R8 2.64701 0.00003 0.00000 0.00018 0.00018 2.64719 R9 2.83877 0.00003 0.00000 0.00011 0.00011 2.83888 R10 2.63844 -0.00003 0.00000 -0.00019 -0.00019 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 2.08983 0.00000 0.00000 0.00001 0.00001 2.08984 R14 3.47986 -0.00001 0.00000 -0.00001 -0.00001 3.47985 R15 2.10313 0.00000 0.00000 0.00001 0.00001 2.10314 R16 2.09527 0.00000 0.00000 -0.00001 -0.00001 2.09525 R17 2.09200 0.00000 0.00000 0.00001 0.00001 2.09201 R18 2.70763 -0.00001 0.00000 -0.00008 -0.00008 2.70755 R19 3.17323 -0.00002 0.00000 -0.00010 -0.00010 3.17314 R20 2.76840 -0.00001 0.00000 -0.00002 -0.00002 2.76838 A1 2.09813 0.00000 0.00000 0.00002 0.00002 2.09815 A2 2.09207 0.00001 0.00000 0.00016 0.00016 2.09224 A3 2.09298 -0.00001 0.00000 -0.00018 -0.00018 2.09280 A4 2.09959 0.00000 0.00000 0.00001 0.00001 2.09960 A5 2.08972 0.00001 0.00000 0.00015 0.00015 2.08987 A6 2.09385 -0.00001 0.00000 -0.00017 -0.00017 2.09368 A7 2.08233 -0.00001 0.00000 -0.00007 -0.00007 2.08226 A8 2.09666 -0.00001 0.00000 -0.00005 -0.00005 2.09660 A9 2.10378 0.00002 0.00000 0.00013 0.00013 2.10391 A10 2.09501 0.00001 0.00000 0.00010 0.00010 2.09510 A11 2.08060 -0.00001 0.00000 -0.00002 -0.00002 2.08057 A12 2.10691 0.00000 0.00000 -0.00007 -0.00007 2.10684 A13 2.09849 -0.00001 0.00000 -0.00005 -0.00005 2.09843 A14 2.09345 0.00000 0.00000 -0.00011 -0.00011 2.09334 A15 2.09125 0.00001 0.00000 0.00016 0.00016 2.09141 A16 2.09265 0.00000 0.00000 0.00000 0.00000 2.09265 A17 2.09546 -0.00001 0.00000 -0.00018 -0.00018 2.09528 A18 2.09506 0.00001 0.00000 0.00018 0.00018 2.09523 A19 1.96179 0.00000 0.00000 0.00005 0.00005 1.96184 A20 1.98124 0.00000 0.00000 -0.00007 -0.00007 1.98117 A21 1.91809 0.00000 0.00000 0.00007 0.00007 1.91816 A22 1.87174 0.00000 0.00000 0.00005 0.00005 1.87180 A23 1.82835 0.00000 0.00000 -0.00005 -0.00005 1.82830 A24 1.89517 0.00000 0.00000 -0.00006 -0.00006 1.89511 A25 1.97792 0.00000 0.00000 -0.00005 -0.00005 1.97787 A26 1.96489 -0.00001 0.00000 -0.00012 -0.00012 1.96476 A27 1.90098 0.00000 0.00000 0.00008 0.00008 1.90105 A28 1.90229 0.00000 0.00000 -0.00006 -0.00006 1.90223 A29 1.79458 0.00001 0.00000 0.00007 0.00007 1.79466 A30 1.91519 0.00001 0.00000 0.00011 0.00011 1.91530 A31 1.77644 0.00000 0.00000 0.00002 0.00002 1.77646 A32 1.80199 -0.00001 0.00000 -0.00011 -0.00011 1.80188 A33 1.91192 0.00001 0.00000 0.00013 0.00013 1.91205 A34 2.08398 0.00000 0.00000 0.00016 0.00016 2.08414 D1 -0.00438 0.00000 0.00000 0.00002 0.00002 -0.00436 D2 -3.13723 0.00000 0.00000 -0.00001 -0.00001 -3.13724 D3 3.13573 0.00000 0.00000 0.00001 0.00001 3.13574 D4 0.00289 0.00000 0.00000 -0.00002 -0.00002 0.00286 D5 -0.01087 0.00000 0.00000 0.00000 0.00000 -0.01087 D6 3.13666 0.00000 0.00000 -0.00001 -0.00001 3.13665 D7 3.13221 0.00000 0.00000 0.00001 0.00001 3.13221 D8 -0.00345 0.00000 0.00000 0.00000 0.00000 -0.00345 D9 0.01700 0.00000 0.00000 0.00000 0.00000 0.01700 D10 -3.09364 0.00000 0.00000 0.00007 0.00007 -3.09356 D11 -3.13336 0.00000 0.00000 0.00003 0.00003 -3.13333 D12 0.03919 0.00000 0.00000 0.00010 0.00010 0.03930 D13 -0.01453 0.00000 0.00000 -0.00003 -0.00003 -0.01456 D14 3.08798 0.00000 0.00000 0.00007 0.00007 3.08805 D15 3.09598 0.00000 0.00000 -0.00010 -0.00010 3.09587 D16 -0.08470 0.00000 0.00000 0.00000 0.00000 -0.08471 D17 -0.33674 0.00000 0.00000 0.00005 0.00005 -0.33669 D18 -2.46501 0.00000 0.00000 -0.00001 -0.00001 -2.46502 D19 1.69212 0.00000 0.00000 0.00006 0.00006 1.69218 D20 2.83620 0.00000 0.00000 0.00012 0.00012 2.83632 D21 0.70792 0.00000 0.00000 0.00006 0.00006 0.70799 D22 -1.41813 0.00000 0.00000 0.00014 0.00014 -1.41800 D23 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00051 D24 3.13881 0.00000 0.00000 0.00005 0.00005 3.13886 D25 -3.10246 0.00000 0.00000 -0.00006 -0.00006 -3.10252 D26 0.03690 0.00000 0.00000 -0.00005 -0.00005 0.03685 D27 -2.82602 -0.00001 0.00000 0.00005 0.00005 -2.82597 D28 1.28815 0.00001 0.00000 0.00027 0.00027 1.28842 D29 -0.84013 0.00000 0.00000 0.00016 0.00016 -0.83997 D30 0.27622 0.00000 0.00000 0.00015 0.00015 0.27637 D31 -1.89280 0.00001 0.00000 0.00037 0.00037 -1.89243 D32 2.26210 0.00000 0.00000 0.00027 0.00027 2.26237 D33 0.01331 0.00000 0.00000 -0.00003 -0.00003 0.01328 D34 -3.13422 0.00000 0.00000 -0.00002 -0.00002 -3.13424 D35 -3.12606 0.00000 0.00000 -0.00003 -0.00003 -3.12609 D36 0.00960 0.00000 0.00000 -0.00003 -0.00003 0.00957 D37 -0.41563 0.00000 0.00000 -0.00024 -0.00024 -0.41588 D38 -2.39814 0.00000 0.00000 -0.00036 -0.00036 -2.39850 D39 -2.59324 0.00000 0.00000 -0.00031 -0.00031 -2.59355 D40 1.70743 0.00000 0.00000 -0.00042 -0.00042 1.70701 D41 1.72315 0.00000 0.00000 -0.00025 -0.00025 1.72290 D42 -0.25937 0.00000 0.00000 -0.00036 -0.00036 -0.25973 D43 1.10412 -0.00001 0.00000 -0.00043 -0.00043 1.10369 D44 -3.07623 0.00000 0.00000 -0.00041 -0.00041 -3.07664 D45 -1.05401 0.00000 0.00000 -0.00039 -0.00039 -1.05441 D46 -0.46610 0.00000 0.00000 0.00043 0.00043 -0.46567 D47 1.43299 -0.00001 0.00000 0.00036 0.00036 1.43336 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000931 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-4.171933D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3957 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0893 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4053 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4087 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4837 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4007 -DE/DX = 0.0 ! ! R9 R(4,11) 1.5022 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3962 -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) 1.1059 -DE/DX = 0.0 ! ! R14 R(10,14) 1.8415 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1129 -DE/DX = 0.0 ! ! R16 R(11,15) 1.1088 -DE/DX = 0.0 ! ! R17 R(11,16) 1.107 -DE/DX = 0.0 ! ! R18 R(11,18) 1.4328 -DE/DX = 0.0 ! ! R19 R(14,18) 1.6792 -DE/DX = 0.0 ! ! R20 R(14,19) 1.465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.214 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.867 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.919 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2977 -DE/DX = 0.0 ! ! A5 A(1,2,9) 119.7319 -DE/DX = 0.0 ! ! A6 A(3,2,9) 119.9685 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3087 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1295 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.5377 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.035 -DE/DX = 0.0 ! ! A11 A(3,4,11) 119.2094 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.7172 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.2344 -DE/DX = 0.0 ! ! A14 A(4,5,12) 119.9459 -DE/DX = 0.0 ! ! A15 A(6,5,12) 119.8196 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9002 -DE/DX = 0.0 ! ! A17 A(1,6,13) 120.061 -DE/DX = 0.0 ! ! A18 A(5,6,13) 120.0379 -DE/DX = 0.0 ! ! A19 A(3,10,7) 112.4023 -DE/DX = 0.0 ! ! A20 A(3,10,14) 113.5169 -DE/DX = 0.0 ! ! A21 A(3,10,17) 109.8986 -DE/DX = 0.0 ! ! A22 A(7,10,14) 107.243 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.7566 -DE/DX = 0.0 ! ! A24 A(14,10,17) 108.5851 -DE/DX = 0.0 ! ! A25 A(4,11,15) 113.3266 -DE/DX = 0.0 ! ! A26 A(4,11,16) 112.5797 -DE/DX = 0.0 ! ! A27 A(4,11,18) 108.918 -DE/DX = 0.0 ! ! A28 A(15,11,16) 108.9934 -DE/DX = 0.0 ! ! A29 A(15,11,18) 102.8221 -DE/DX = 0.0 ! ! A30 A(16,11,18) 109.7324 -DE/DX = 0.0 ! ! A31 A(10,14,18) 101.7823 -DE/DX = 0.0 ! ! A32 A(10,14,19) 103.2463 -DE/DX = 0.0 ! ! A33 A(18,14,19) 109.5447 -DE/DX = 0.0 ! ! A34 A(11,18,14) 119.403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2508 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.7498 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6643 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.1653 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.6228 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.7173 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4622 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.1978 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.974 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -177.2523 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.5282 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 2.2455 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8325 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 176.928 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 177.3864 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -4.8531 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -19.2936 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -141.2347 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 96.9512 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 162.5021 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 40.5611 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -81.253 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0316 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8407 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -177.7579 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 2.1144 -DE/DX = 0.0 ! ! D27 D(3,4,11,15) -161.9188 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) 73.8057 -DE/DX = 0.0 ! ! D29 D(3,4,11,18) -48.136 -DE/DX = 0.0 ! ! D30 D(5,4,11,15) 15.8261 -DE/DX = 0.0 ! ! D31 D(5,4,11,16) -108.4494 -DE/DX = 0.0 ! ! D32 D(5,4,11,18) 129.6089 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.7627 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) -179.5773 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.1098 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.5502 -DE/DX = 0.0 ! ! D37 D(3,10,14,18) -23.8139 -DE/DX = 0.0 ! ! D38 D(3,10,14,19) -137.4036 -DE/DX = 0.0 ! ! D39 D(7,10,14,18) -148.5817 -DE/DX = 0.0 ! ! D40 D(7,10,14,19) 97.8287 -DE/DX = 0.0 ! ! D41 D(17,10,14,18) 98.729 -DE/DX = 0.0 ! ! D42 D(17,10,14,19) -14.8607 -DE/DX = 0.0 ! ! D43 D(4,11,18,14) 63.2614 -DE/DX = 0.0 ! ! D44 D(15,11,18,14) -176.2549 -DE/DX = 0.0 ! ! D45 D(16,11,18,14) -60.3905 -DE/DX = 0.0 ! ! D46 D(10,14,18,11) -26.7054 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 23:46:53 2017.