Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10040271/Gau-14805.inp" -scrdir="/home/scan-user-1/run/10040271/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 14806. 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.436310.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 -5.66563 0.35604 0. C -6.87429 -0.35506 0.00014 C -8.07926 0.34436 0.00035 C -8.0793 1.76353 0.00042 C -6.87435 2.46292 0.00017 C -5.66568 1.75186 0.00001 H -9.55907 -0.96534 -0.87465 H -4.72208 -0.18851 -0.00013 H -6.86897 -1.44347 0.00015 C -9.42543 -0.29558 0.00031 C -9.42554 2.40337 0.00063 H -6.86908 3.55133 0.00017 H -4.72213 2.29644 -0.0001 S -10.5854 1.05391 0.00005 H -9.55922 3.07313 -0.87435 H -9.55925 3.07248 0.87606 H -9.55929 -0.96503 0.87547 O -11.32148 1.0537 1.24516 O -11.32054 1.05417 -1.24567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 estimate D2E/DX2 ! ! R2 R(1,6) 1.3958 estimate D2E/DX2 ! ! R3 R(1,8) 1.0894 estimate D2E/DX2 ! ! R4 R(2,3) 1.3933 estimate D2E/DX2 ! ! R5 R(2,9) 1.0884 estimate D2E/DX2 ! ! R6 R(3,4) 1.4192 estimate D2E/DX2 ! ! R7 R(3,10) 1.4905 estimate D2E/DX2 ! ! R8 R(4,5) 1.3932 estimate D2E/DX2 ! ! R9 R(4,11) 1.4906 estimate D2E/DX2 ! ! R10 R(5,6) 1.4023 estimate D2E/DX2 ! ! R11 R(5,12) 1.0884 estimate D2E/DX2 ! ! R12 R(6,13) 1.0894 estimate D2E/DX2 ! ! R13 R(7,10) 1.1099 estimate D2E/DX2 ! ! R14 R(10,14) 1.7795 estimate D2E/DX2 ! ! R15 R(10,17) 1.1099 estimate D2E/DX2 ! ! R16 R(11,14) 1.7794 estimate D2E/DX2 ! ! R17 R(11,15) 1.11 estimate D2E/DX2 ! ! R18 R(11,16) 1.1099 estimate D2E/DX2 ! ! R19 R(14,18) 1.4464 estimate D2E/DX2 ! ! R20 R(14,19) 1.4465 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.4682 estimate D2E/DX2 ! ! A2 A(2,1,8) 119.5397 estimate D2E/DX2 ! ! A3 A(6,1,8) 119.992 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.3975 estimate D2E/DX2 ! ! A5 A(1,2,9) 120.1901 estimate D2E/DX2 ! ! A6 A(3,2,9) 120.4123 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.1341 estimate D2E/DX2 ! ! A8 A(2,3,10) 124.4421 estimate D2E/DX2 ! ! A9 A(4,3,10) 115.4238 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.1305 estimate D2E/DX2 ! ! A11 A(3,4,11) 115.4225 estimate D2E/DX2 ! ! A12 A(5,4,11) 124.447 estimate D2E/DX2 ! ! A13 A(4,5,6) 119.3997 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.4095 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.1909 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.4699 estimate D2E/DX2 ! ! A17 A(1,6,13) 119.9902 estimate D2E/DX2 ! ! A18 A(5,6,13) 119.5399 estimate D2E/DX2 ! ! A19 A(3,10,7) 111.5814 estimate D2E/DX2 ! ! A20 A(3,10,14) 105.2557 estimate D2E/DX2 ! ! A21 A(3,10,17) 111.5827 estimate D2E/DX2 ! ! A22 A(7,10,14) 112.2719 estimate D2E/DX2 ! ! A23 A(7,10,17) 104.069 estimate D2E/DX2 ! ! A24 A(14,10,17) 112.2646 estimate D2E/DX2 ! ! A25 A(4,11,14) 105.2581 estimate D2E/DX2 ! ! A26 A(4,11,15) 111.5729 estimate D2E/DX2 ! ! A27 A(4,11,16) 111.5732 estimate D2E/DX2 ! ! A28 A(14,11,15) 112.2623 estimate D2E/DX2 ! ! A29 A(14,11,16) 112.2656 estimate D2E/DX2 ! ! A30 A(15,11,16) 104.0922 estimate D2E/DX2 ! ! A31 A(10,14,11) 98.6399 estimate D2E/DX2 ! ! A32 A(10,14,18) 109.3595 estimate D2E/DX2 ! ! A33 A(10,14,19) 109.3632 estimate D2E/DX2 ! ! A34 A(11,14,18) 109.3625 estimate D2E/DX2 ! ! A35 A(11,14,19) 109.3547 estimate D2E/DX2 ! ! A36 A(18,14,19) 118.863 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0031 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9989 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.9977 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0018 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0008 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 180.0 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -180.0 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -0.0008 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 179.9904 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 179.9958 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -0.0137 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0054 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.999 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -179.9858 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 0.0078 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -57.9516 estimate D2E/DX2 ! ! D18 D(2,3,10,14) -179.9803 estimate D2E/DX2 ! ! D19 D(2,3,10,17) 57.9992 estimate D2E/DX2 ! ! D20 D(4,3,10,7) 122.0393 estimate D2E/DX2 ! ! D21 D(4,3,10,14) 0.0105 estimate D2E/DX2 ! ! D22 D(4,3,10,17) -122.01 estimate D2E/DX2 ! ! D23 D(3,4,5,6) -0.0077 estimate D2E/DX2 ! ! D24 D(3,4,5,12) 179.9966 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 179.9993 estimate D2E/DX2 ! ! D26 D(11,4,5,12) 0.0036 estimate D2E/DX2 ! ! D27 D(3,4,11,14) -0.0219 estimate D2E/DX2 ! ! D28 D(3,4,11,15) -122.0356 estimate D2E/DX2 ! ! D29 D(3,4,11,16) 121.996 estimate D2E/DX2 ! ! D30 D(5,4,11,14) 179.9714 estimate D2E/DX2 ! ! D31 D(5,4,11,15) 57.9577 estimate D2E/DX2 ! ! D32 D(5,4,11,16) -58.0106 estimate D2E/DX2 ! ! D33 D(4,5,6,1) 0.0046 estimate D2E/DX2 ! ! D34 D(4,5,6,13) -179.9946 estimate D2E/DX2 ! ! D35 D(12,5,6,1) -179.9996 estimate D2E/DX2 ! ! D36 D(12,5,6,13) 0.0012 estimate D2E/DX2 ! ! D37 D(3,10,14,11) -0.0205 estimate D2E/DX2 ! ! D38 D(3,10,14,18) -114.1523 estimate D2E/DX2 ! ! D39 D(3,10,14,19) 114.1038 estimate D2E/DX2 ! ! D40 D(7,10,14,11) -121.601 estimate D2E/DX2 ! ! D41 D(7,10,14,18) 124.2673 estimate D2E/DX2 ! ! D42 D(7,10,14,19) -7.4767 estimate D2E/DX2 ! ! D43 D(17,10,14,11) 121.5574 estimate D2E/DX2 ! ! D44 D(17,10,14,18) 7.4256 estimate D2E/DX2 ! ! D45 D(17,10,14,19) -124.3183 estimate D2E/DX2 ! ! D46 D(4,11,14,10) 0.0244 estimate D2E/DX2 ! ! D47 D(4,11,14,18) 114.1538 estimate D2E/DX2 ! ! D48 D(4,11,14,19) -114.1066 estimate D2E/DX2 ! ! D49 D(15,11,14,10) 121.5906 estimate D2E/DX2 ! ! D50 D(15,11,14,18) -124.2801 estimate D2E/DX2 ! ! D51 D(15,11,14,19) 7.4595 estimate D2E/DX2 ! ! D52 D(16,11,14,10) -121.5441 estimate D2E/DX2 ! ! D53 D(16,11,14,18) -7.4147 estimate D2E/DX2 ! ! D54 D(16,11,14,19) 124.3249 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.665635 0.356037 0.000000 2 6 0 -6.874288 -0.355060 0.000140 3 6 0 -8.079265 0.344355 0.000351 4 6 0 -8.079305 1.763529 0.000423 5 6 0 -6.874348 2.462921 0.000169 6 6 0 -5.665677 1.751862 0.000006 7 1 0 -9.559067 -0.965337 -0.874652 8 1 0 -4.722077 -0.188514 -0.000127 9 1 0 -6.868973 -1.443470 0.000152 10 6 0 -9.425434 -0.295584 0.000309 11 6 0 -9.425540 2.403369 0.000629 12 1 0 -6.869079 3.551325 0.000167 13 1 0 -4.722133 2.296439 -0.000103 14 16 0 -10.585402 1.053905 0.000054 15 1 0 -9.559220 3.073128 -0.874351 16 1 0 -9.559255 3.072475 0.876062 17 1 0 -9.559295 -0.965027 0.875470 18 8 0 -11.321485 1.053697 1.245163 19 8 0 -11.320544 1.054174 -1.245666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402320 0.000000 3 C 2.413658 1.393252 0.000000 4 C 2.794072 2.437311 1.419174 0.000000 5 C 2.428981 2.817981 2.437242 1.393223 0.000000 6 C 1.395825 2.428963 2.794008 2.413656 1.402316 7 H 4.203553 2.888899 2.161189 3.225238 4.441394 8 H 1.089421 2.158645 3.399215 3.883485 3.415022 9 H 2.164774 1.088423 2.158964 3.427790 3.906395 10 C 3.815848 2.551839 1.490534 2.460083 3.757311 11 C 4.281174 3.757368 2.460080 1.490552 2.551887 12 H 3.414402 3.906388 3.427712 2.158903 1.088417 13 H 2.157627 3.414999 3.883422 3.399205 2.158644 14 S 4.969017 3.969578 2.604647 2.604628 3.969540 15 H 4.827740 4.441404 3.225147 2.161117 2.888888 16 H 4.827711 4.441203 3.224884 2.161096 2.889199 17 H 4.203837 2.889208 2.161204 3.225073 4.441387 18 O 5.833164 4.828275 3.544674 3.544710 4.828349 19 O 5.832416 4.827750 3.544332 3.544228 4.827560 6 7 8 9 10 6 C 0.000000 7 H 4.827700 0.000000 8 H 2.157647 4.976416 0.000000 9 H 3.414391 2.868885 2.486780 0.000000 10 C 4.281099 1.109948 4.704576 2.802345 0.000000 11 C 3.815892 3.483120 5.370328 4.618897 2.698953 12 H 2.164773 5.329313 4.312310 4.994795 4.618837 13 H 1.089422 5.899148 2.484953 4.312290 5.370254 14 S 4.968988 2.428129 5.993512 4.477580 1.779507 15 H 4.203561 4.038465 5.899197 5.329338 3.482980 16 H 4.203741 4.401014 5.899157 5.329033 3.482624 17 H 4.827855 1.750122 4.976778 2.869307 1.109946 18 O 5.833182 3.417050 6.829789 5.254594 2.639172 19 O 5.832323 2.705342 6.829012 5.254215 2.639269 11 12 13 14 15 11 C 0.000000 12 H 2.802373 0.000000 13 H 4.704622 2.486788 0.000000 14 S 1.779419 4.477518 5.993481 0.000000 15 H 1.109972 2.868852 4.976441 2.427941 0.000000 16 H 1.109939 2.869414 4.976710 2.427961 1.750413 17 H 3.482719 5.329245 5.899316 2.428031 4.400974 18 O 2.639145 5.254720 6.829827 1.446414 3.417019 19 O 2.639056 5.253894 6.828886 1.446462 2.704868 16 17 18 19 16 H 0.000000 17 H 4.037502 0.000000 18 O 2.705024 2.705038 0.000000 19 O 3.417222 3.417366 2.490829 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 3.112305 0.697884 0.000132 2 6 0 1.903652 1.408981 -0.000008 3 6 0 0.698675 0.709566 -0.000219 4 6 0 0.698635 -0.709608 -0.000291 5 6 0 1.903592 -1.409000 -0.000037 6 6 0 3.112263 -0.697941 0.000126 7 1 0 -0.781127 2.019258 0.874784 8 1 0 4.055863 1.242435 0.000259 9 1 0 1.908967 2.497391 -0.000020 10 6 0 -0.647494 1.349505 -0.000177 11 6 0 -0.647600 -1.349448 -0.000497 12 1 0 1.908861 -2.497404 -0.000035 13 1 0 4.055807 -1.242518 0.000235 14 16 0 -1.807462 0.000016 0.000078 15 1 0 -0.781280 -2.019207 0.874483 16 1 0 -0.781315 -2.018554 -0.875930 17 1 0 -0.781355 2.018948 -0.875338 18 8 0 -2.543545 0.000224 -1.245031 19 8 0 -2.542604 -0.000253 1.245798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275508 0.6758409 0.5999880 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.881404039305 1.318809238417 0.000249529746 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 3.597380935314 2.662587917008 -0.000015031912 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 1.320304354103 1.340885208161 -0.000413764126 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 1.320228653894 -1.340964986748 -0.000549824408 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 3.597267331015 -2.662624420663 -0.000069833970 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 5.881324561473 -1.318917741014 0.000238191389 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 -1.476116054205 3.815844522505 1.653102271327 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 7.664470292453 2.347861419898 0.000489524965 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 3.607424914966 4.719384736885 -0.000037708626 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 -1.223586334351 2.550194765359 -0.000334395629 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 -1.223786856730 -2.550087250163 -0.000939107991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.607224212754 -4.719409903013 -0.000066054518 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 7.664364273144 -2.348019203190 0.000444171538 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 -3.415608282967 0.000030226877 0.000147484535 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 -1.476405498636 -3.815748324727 1.652533463761 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 -1.476471638999 -3.814514333560 -1.655267725682 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 -1.476546911788 3.815258707421 -1.654149007811 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 -4.806603564024 0.000423347570 -2.352767531056 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 -4.804825331770 -0.000478051869 2.354217122793 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 340.9541491926 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) = -0.101645177232 A.U. after 20 cycles NFock= 19 Conv=0.40D-08 -V/T= 0.9971 ********************************************************************** 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 -- -1.17794 -1.11935 -1.04468 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00747 0.02411 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10710 0.12246 0.13357 0.13876 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36207 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11935 -1.04468 -1.03176 -0.99816 1 1 C 1S 0.03569 0.31603 0.00040 0.35825 -0.15498 2 1PX -0.02234 -0.11103 -0.00005 -0.02777 0.07836 3 1PY -0.00805 -0.06031 -0.00008 -0.07516 -0.11342 4 1PZ 0.00000 -0.00002 -0.00056 0.00000 0.00001 5 2 C 1S 0.06678 0.33434 0.00021 0.13768 -0.38406 6 1PX -0.03215 -0.01605 0.00014 0.14980 0.05674 7 1PY -0.02940 -0.13000 -0.00007 -0.04887 0.00719 8 1PZ 0.00000 -0.00001 -0.00267 0.00002 0.00001 9 3 C 1S 0.19731 0.37296 -0.00017 -0.23065 -0.28945 10 1PX -0.06149 0.09869 0.00021 0.17685 -0.02739 11 1PY -0.04083 -0.06814 0.00006 0.04606 -0.20381 12 1PZ 0.00000 0.00002 -0.01281 0.00003 -0.00003 13 4 C 1S 0.19732 0.37297 -0.00021 -0.23068 0.28941 14 1PX -0.06149 0.09871 0.00022 0.17685 0.02742 15 1PY 0.04082 0.06813 -0.00002 -0.04605 -0.20381 16 1PZ 0.00001 0.00003 -0.01281 0.00003 0.00000 17 5 C 1S 0.06679 0.33437 0.00017 0.13765 0.38407 18 1PX -0.03216 -0.01606 0.00015 0.14982 -0.05673 19 1PY 0.02940 0.13000 0.00007 0.04886 0.00718 20 1PZ 0.00000 -0.00001 -0.00267 0.00002 -0.00002 21 6 C 1S 0.03569 0.31604 0.00039 0.35825 0.15498 22 1PX -0.02234 -0.11103 -0.00004 -0.02775 -0.07836 23 1PY 0.00805 0.06031 0.00009 0.07517 -0.11342 24 1PZ 0.00000 -0.00002 -0.00056 0.00000 -0.00001 25 7 H 1S 0.08548 0.02940 -0.02114 -0.09914 -0.13857 26 8 H 1S 0.00704 0.08880 0.00015 0.13348 -0.06550 27 9 H 1S 0.01992 0.09570 0.00006 0.03827 -0.17244 28 10 C 1S 0.24858 0.08742 -0.00025 -0.28032 -0.30513 29 1PX -0.03784 0.09860 -0.00007 -0.07436 -0.07720 30 1PY -0.10563 -0.02278 0.00008 0.06471 -0.02097 31 1PZ 0.00001 0.00000 -0.05005 0.00007 -0.00001 32 11 C 1S 0.24863 0.08742 -0.00033 -0.28036 0.30506 33 1PX -0.03785 0.09861 -0.00006 -0.07438 0.07719 34 1PY 0.10564 0.02277 -0.00007 -0.06471 -0.02097 35 1PZ 0.00004 0.00001 -0.05007 0.00005 0.00001 36 12 H 1S 0.01993 0.09571 0.00004 0.03826 0.17244 37 13 H 1S 0.00704 0.08881 0.00014 0.13348 0.06550 38 14 S 1S 0.62022 -0.17516 -0.00005 0.05211 -0.00001 39 1PX -0.05320 0.13035 -0.00040 -0.25449 -0.00001 40 1PY -0.00003 0.00000 0.00011 0.00001 -0.12057 41 1PZ -0.00003 0.00004 -0.45512 0.00054 -0.00005 42 1D 0 0.04019 -0.02980 -0.00002 0.04991 0.00000 43 1D+1 0.00004 -0.00003 0.09997 -0.00007 0.00001 44 1D-1 -0.00002 0.00001 0.00000 -0.00002 0.00001 45 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 46 1D-2 0.00000 0.00000 -0.00002 0.00000 -0.01982 47 15 H 1S 0.08550 0.02940 -0.02119 -0.09916 0.13853 48 16 H 1S 0.08551 0.02940 0.02095 -0.09922 0.13852 49 17 H 1S 0.08549 0.02939 0.02098 -0.09920 -0.13855 50 18 O 1S 0.32664 -0.17547 0.58738 0.24939 0.00006 51 1PX 0.12048 -0.03562 0.13614 0.01069 0.00001 52 1PY -0.00004 0.00002 -0.00002 -0.00001 -0.02789 53 1PZ 0.20517 -0.09353 0.15670 0.09949 0.00001 54 19 O 1S 0.32650 -0.17528 -0.58701 0.25056 -0.00004 55 1PX 0.12028 -0.03550 -0.13604 0.01089 -0.00001 56 1PY 0.00004 -0.00002 -0.00003 0.00003 -0.02789 57 1PZ -0.20522 0.09350 0.15670 -0.09980 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72276 1 1 C 1S 0.24122 0.32265 0.09271 -0.28163 -0.06359 2 1PX -0.06915 0.14487 0.11907 -0.05314 -0.14103 3 1PY 0.16974 -0.12250 -0.19277 -0.18926 0.07431 4 1PZ -0.00001 0.00002 0.00001 -0.00001 -0.00002 5 2 C 1S 0.29558 -0.16079 -0.30737 0.07739 0.08780 6 1PX 0.13206 0.17526 -0.02061 -0.32332 0.06189 7 1PY -0.00997 0.02236 -0.18920 -0.00580 -0.02921 8 1PZ 0.00001 0.00003 -0.00001 -0.00005 0.00001 9 3 C 1S -0.05268 -0.22496 0.20017 0.24557 -0.06339 10 1PX 0.17182 -0.19152 -0.07532 0.09794 0.11078 11 1PY -0.03517 0.05680 -0.31931 0.15752 -0.09853 12 1PZ 0.00000 -0.00001 -0.00003 0.00001 0.00003 13 4 C 1S 0.05259 -0.22498 0.20010 -0.24562 -0.06336 14 1PX -0.17190 -0.19147 -0.07530 -0.09790 0.11085 15 1PY -0.03517 -0.05679 0.31936 0.15747 0.09850 16 1PZ -0.00004 -0.00003 0.00000 -0.00002 0.00006 17 5 C 1S -0.29564 -0.16065 -0.30736 -0.07729 0.08783 18 1PX -0.13198 0.17534 -0.02053 0.32335 0.06181 19 1PY -0.00996 -0.02236 0.18921 -0.00584 0.02921 20 1PZ -0.00002 0.00003 0.00000 0.00006 0.00002 21 6 C 1S -0.24107 0.32277 0.09278 0.28158 -0.06366 22 1PX 0.06921 0.14485 0.11908 0.05306 -0.14106 23 1PY 0.16979 0.12241 0.19272 -0.18933 -0.07426 24 1PZ 0.00001 0.00002 0.00002 0.00001 -0.00001 25 7 H 1S -0.17969 0.10677 -0.13438 -0.11079 -0.13513 26 8 H 1S 0.12172 0.18153 0.04466 -0.21188 -0.08170 27 9 H 1S 0.12760 -0.05766 -0.25066 0.02976 0.02039 28 10 C 1S -0.38423 0.24474 -0.16189 -0.17554 -0.14972 29 1PX 0.02043 -0.09929 0.06436 0.21000 -0.18815 30 1PY -0.02817 -0.01699 -0.16503 -0.04849 -0.22171 31 1PZ 0.00000 -0.00001 -0.00001 0.00000 0.00004 32 11 C 1S 0.38429 0.24462 -0.16189 0.17552 -0.14980 33 1PX -0.02046 -0.09927 0.06433 -0.21003 -0.18812 34 1PY -0.02813 0.01703 0.16499 -0.04844 0.22172 35 1PZ -0.00001 -0.00001 0.00002 -0.00003 0.00010 36 12 H 1S -0.12763 -0.05760 -0.25066 -0.02969 0.02040 37 13 H 1S -0.12164 0.18160 0.04470 0.21184 -0.08177 38 14 S 1S 0.00002 0.12757 -0.02472 0.00003 0.39204 39 1PX 0.00005 0.20992 -0.00847 0.00002 0.12893 40 1PY -0.20760 0.00003 0.00000 -0.21008 0.00005 41 1PZ -0.00005 -0.00009 0.00001 -0.00004 -0.00005 42 1D 0 -0.00001 -0.04121 0.00724 -0.00001 -0.01806 43 1D+1 0.00000 -0.00002 0.00001 0.00000 -0.00001 44 1D-1 0.00001 0.00001 0.00000 0.00001 0.00001 45 1D+2 -0.00001 -0.02026 0.01690 0.00000 -0.00974 46 1D-2 -0.03248 0.00000 0.00000 -0.02235 0.00000 47 15 H 1S 0.17970 0.10670 -0.13435 0.11075 -0.13514 48 16 H 1S 0.17970 0.10672 -0.13432 0.11077 -0.13516 49 17 H 1S -0.17969 0.10679 -0.13436 -0.11081 -0.13512 50 18 O 1S -0.00004 -0.22332 0.05096 -0.00004 -0.38920 51 1PX 0.00001 0.03444 -0.00710 0.00001 0.13488 52 1PY -0.05631 0.00001 0.00000 -0.08296 -0.00001 53 1PZ -0.00002 -0.03050 -0.00385 0.00000 0.16284 54 19 O 1S -0.00009 -0.22332 0.05093 -0.00006 -0.38920 55 1PX 0.00001 0.03445 -0.00709 0.00002 0.13473 56 1PY -0.05630 0.00000 0.00000 -0.08294 0.00006 57 1PZ 0.00001 0.03048 0.00386 -0.00003 -0.16292 11 12 13 14 15 O O O O O Eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59534 -0.55560 1 1 C 1S -0.02048 0.19511 -0.00025 -0.00056 -0.05041 2 1PX -0.23822 0.16065 0.00865 -0.31833 0.12793 3 1PY -0.24111 0.10129 -0.00453 0.15397 0.00242 4 1PZ -0.00004 0.00014 0.08114 0.00226 -0.00002 5 2 C 1S -0.07110 -0.18959 -0.00057 0.02928 -0.02307 6 1PX -0.06023 0.00746 -0.00930 0.33073 0.04597 7 1PY -0.29968 -0.21581 0.00199 -0.06107 0.37273 8 1PZ -0.00002 0.00019 0.14009 0.00399 -0.00008 9 3 C 1S -0.06703 0.18959 0.00224 -0.09019 -0.10916 10 1PX 0.20891 -0.16459 0.00414 -0.14146 -0.15255 11 1PY 0.02672 0.08520 0.00497 -0.17973 -0.01120 12 1PZ 0.00001 0.00037 0.27409 0.00768 -0.00020 13 4 C 1S -0.06699 -0.18957 0.00278 -0.09026 0.10921 14 1PX 0.20886 0.16469 0.00367 -0.14138 0.15266 15 1PY -0.02674 0.08504 -0.00524 0.17977 -0.01093 16 1PZ 0.00000 0.00044 0.27418 0.00769 0.00018 17 5 C 1S -0.07112 0.18956 -0.00111 0.02938 0.02305 18 1PX -0.06021 -0.00766 -0.00931 0.33073 -0.04592 19 1PY 0.29969 -0.21581 -0.00137 0.06099 0.37271 20 1PZ -0.00003 0.00022 0.14013 0.00401 0.00006 21 6 C 1S -0.02045 -0.19510 0.00031 -0.00065 0.05038 22 1PX -0.23819 -0.16050 0.00911 -0.31843 -0.12778 23 1PY 0.24111 0.10142 0.00424 -0.15390 0.00217 24 1PZ 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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 0.07361 47 15 H 1S 0.00000 0.77285 48 16 H 1S 0.00000 0.00000 0.77286 49 17 H 1S 0.00000 0.00000 0.00000 0.77287 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.87844 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 1.72624 52 1PY 0.00000 1.83952 53 1PZ 0.00000 0.00000 1.48000 54 19 O 1S 0.00000 0.00000 0.00000 1.87846 55 1PX 0.00000 0.00000 0.00000 0.00000 1.72655 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 1.83953 57 1PZ 0.00000 1.47968 Gross orbital populations: 1 1 1 C 1S 1.10575 2 1PX 1.03960 3 1PY 0.99562 4 1PZ 0.99623 5 2 C 1S 1.10635 6 1PX 0.97272 7 1PY 1.07361 8 1PZ 1.01697 9 3 C 1S 1.08286 10 1PX 0.92098 11 1PY 0.94869 12 1PZ 1.00442 13 4 C 1S 1.08286 14 1PX 0.92098 15 1PY 0.94870 16 1PZ 1.00445 17 5 C 1S 1.10634 18 1PX 0.97272 19 1PY 1.07362 20 1PZ 1.01696 21 6 C 1S 1.10575 22 1PX 1.03960 23 1PY 0.99563 24 1PZ 0.99625 25 7 H 1S 0.77287 26 8 H 1S 0.84886 27 9 H 1S 0.84247 28 10 C 1S 1.14666 29 1PX 1.15818 30 1PY 1.23311 31 1PZ 1.25921 32 11 C 1S 1.14666 33 1PX 1.15816 34 1PY 1.23317 35 1PZ 1.25916 36 12 H 1S 0.84247 37 13 H 1S 0.84885 38 14 S 1S 1.21563 39 1PX 0.65771 40 1PY 0.67441 41 1PZ 0.63876 42 1D 0 0.12833 43 1D+1 0.09426 44 1D-1 0.05866 45 1D+2 0.01415 46 1D-2 0.07361 47 15 H 1S 0.77285 48 16 H 1S 0.77286 49 17 H 1S 0.77287 50 18 O 1S 1.87844 51 1PX 1.72624 52 1PY 1.83952 53 1PZ 1.48000 54 19 O 1S 1.87846 55 1PX 1.72655 56 1PY 1.83953 57 1PZ 1.47968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137207 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169650 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.956947 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.956982 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169638 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.137217 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 0.772868 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848855 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.842474 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.797156 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.797147 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.842475 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 0.848855 0.000000 0.000000 0.000000 0.000000 0.000000 14 S 0.000000 3.555519 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.772852 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.772864 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.772872 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.924201 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 6.924222 Mulliken charges: 1 1 C -0.137207 2 C -0.169650 3 C 0.043053 4 C 0.043018 5 C -0.169638 6 C -0.137217 7 H 0.227132 8 H 0.151145 9 H 0.157526 10 C -0.797156 11 C -0.797147 12 H 0.157525 13 H 0.151145 14 S 2.444481 15 H 0.227148 16 H 0.227136 17 H 0.227128 18 O -0.924201 19 O -0.924222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013938 2 C -0.012124 3 C 0.043053 4 C 0.043018 5 C -0.012112 6 C 0.013928 10 C -0.342895 11 C -0.342863 14 S 2.444481 18 O -0.924201 19 O -0.924222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5828 Y= 0.0005 Z= -0.0024 Tot= 5.5828 N-N= 3.409541491926D+02 E-N=-6.097503204235D+02 KE=-3.445634093919D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177936 -1.008004 2 O -1.119349 -1.081504 3 O -1.044684 -0.846539 4 O -1.031761 -0.985979 5 O -0.998162 -1.003174 6 O -0.914643 -0.917609 7 O -0.892809 -0.861526 8 O -0.793115 -0.778431 9 O -0.760585 -0.732014 10 O -0.722765 -0.650954 11 O -0.645356 -0.624187 12 O -0.598442 -0.585365 13 O -0.595733 -0.562532 14 O -0.595342 -0.506955 15 O -0.555595 -0.499053 16 O -0.548543 -0.543554 17 O -0.539021 -0.473656 18 O -0.534139 -0.487111 19 O -0.523542 -0.436737 20 O -0.522514 -0.393917 21 O -0.480347 -0.458382 22 O -0.476085 -0.442095 23 O -0.459290 -0.434140 24 O -0.433019 -0.302704 25 O -0.428151 -0.264088 26 O -0.421117 -0.258109 27 O -0.406538 -0.303772 28 O -0.372866 -0.395687 29 O -0.361016 -0.390395 30 V -0.007555 -0.287263 31 V -0.007474 -0.285219 32 V 0.024106 -0.191580 33 V 0.076912 -0.243510 34 V 0.096679 -0.192250 35 V 0.107095 -0.157916 36 V 0.122462 -0.172029 37 V 0.133574 -0.124001 38 V 0.138760 -0.114756 39 V 0.145593 -0.223725 40 V 0.159392 -0.193455 41 V 0.162817 -0.175692 42 V 0.164756 -0.183425 43 V 0.169605 -0.270394 44 V 0.172264 -0.200691 45 V 0.177250 -0.212059 46 V 0.187926 -0.248184 47 V 0.197846 -0.259583 48 V 0.204108 -0.266040 49 V 0.206689 -0.257920 50 V 0.209457 -0.234427 51 V 0.211512 -0.228981 52 V 0.214944 -0.200660 53 V 0.322238 -0.117596 54 V 0.327326 -0.116751 55 V 0.329621 -0.111701 56 V 0.345371 -0.076468 57 V 0.362065 -0.039392 Total kinetic energy from orbitals=-3.445634093919D+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 0.000003233 0.000017982 -0.000000116 2 6 -0.000019299 0.000019649 0.000007969 3 6 0.000013949 -0.000024326 -0.000008716 4 6 0.000001232 -0.000012469 -0.000007601 5 6 -0.000006895 0.000001687 0.000011009 6 6 0.000013941 -0.000019936 -0.000000444 7 1 0.000007261 0.000021698 -0.000008493 8 1 -0.000001279 0.000000825 -0.000000155 9 1 -0.000000627 0.000000547 -0.000003136 10 6 -0.000027926 -0.000028436 0.000005441 11 6 0.000018990 0.000035037 -0.000007981 12 1 0.000004158 0.000006043 -0.000000986 13 1 -0.000001746 0.000001445 -0.000001690 14 16 -0.000026154 -0.000018491 -0.000042487 15 1 0.000004494 -0.000005233 0.000012922 16 1 0.000002601 0.000002104 -0.000002563 17 1 0.000011887 0.000014644 0.000009274 18 8 -0.000007363 -0.000002662 0.000028882 19 8 0.000009544 -0.000010107 0.000008869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042487 RMS 0.000014272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038882 RMS 0.000007036 Search for a local minimum. Step number 1 out of a maximum of 114 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 --- 0.00702 0.01195 0.01426 0.01624 0.02084 Eigenvalues --- 0.02100 0.02104 0.02118 0.02134 0.02139 Eigenvalues --- 0.03177 0.04767 0.05814 0.05990 0.06470 Eigenvalues --- 0.08108 0.08577 0.08616 0.09201 0.09344 Eigenvalues --- 0.10602 0.13500 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22541 0.23238 0.24062 Eigenvalues --- 0.24654 0.27402 0.27479 0.32154 0.32603 Eigenvalues --- 0.32606 0.32606 0.32606 0.33081 0.34880 Eigenvalues --- 0.34880 0.34996 0.34996 0.38735 0.41788 Eigenvalues --- 0.44111 0.45683 0.46110 0.46642 0.97537 Eigenvalues --- 0.97558 RFO step: Lambda=-3.05985188D-08 EMin= 7.01580383D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65000 0.00001 0.00000 0.00001 0.00001 2.65001 R2 2.63773 -0.00002 0.00000 -0.00004 -0.00004 2.63769 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63286 -0.00002 0.00000 -0.00005 -0.00005 2.63282 R5 2.05682 0.00000 0.00000 0.00000 0.00000 2.05682 R6 2.68185 0.00000 0.00000 0.00000 0.00000 2.68185 R7 2.81670 0.00000 0.00000 0.00001 0.00001 2.81671 R8 2.63281 0.00001 0.00000 0.00002 0.00002 2.63283 R9 2.81673 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.64999 0.00001 0.00000 0.00001 0.00001 2.65001 R11 2.05681 0.00001 0.00000 0.00002 0.00002 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05871 R13 2.09750 -0.00001 0.00000 -0.00002 -0.00002 2.09747 R14 3.36278 -0.00001 0.00000 -0.00001 -0.00001 3.36277 R15 2.09749 0.00000 0.00000 -0.00001 -0.00001 2.09748 R16 3.36262 0.00004 0.00000 0.00014 0.00014 3.36276 R17 2.09754 -0.00001 0.00000 -0.00004 -0.00004 2.09750 R18 2.09748 0.00000 0.00000 0.00000 0.00000 2.09748 R19 2.73333 0.00003 0.00000 0.00003 0.00003 2.73336 R20 2.73342 -0.00001 0.00000 -0.00001 -0.00001 2.73340 A1 2.10257 0.00000 0.00000 0.00001 0.00001 2.10257 A2 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A3 2.09426 0.00000 0.00000 0.00000 0.00000 2.09425 A4 2.08388 0.00001 0.00000 0.00004 0.00004 2.08392 A5 2.09771 0.00000 0.00000 -0.00001 -0.00001 2.09770 A6 2.10159 -0.00001 0.00000 -0.00002 -0.00002 2.10157 A7 2.09674 -0.00001 0.00000 -0.00004 -0.00004 2.09670 A8 2.17192 0.00001 0.00000 0.00002 0.00002 2.17195 A9 2.01452 0.00000 0.00000 0.00001 0.00001 2.01454 A10 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 A11 2.01450 0.00000 0.00000 0.00000 0.00000 2.01451 A12 2.17201 0.00000 0.00000 -0.00002 -0.00002 2.17199 A13 2.08392 0.00000 0.00000 0.00000 0.00000 2.08392 A14 2.10154 0.00000 0.00000 0.00002 0.00002 2.10157 A15 2.09773 0.00000 0.00000 -0.00003 -0.00003 2.09770 A16 2.10260 -0.00001 0.00000 -0.00002 -0.00002 2.10257 A17 2.09422 0.00001 0.00000 0.00003 0.00003 2.09425 A18 2.08636 0.00000 0.00000 0.00000 0.00000 2.08636 A19 1.94746 -0.00001 0.00000 -0.00009 -0.00009 1.94737 A20 1.83706 0.00001 0.00000 0.00002 0.00002 1.83707 A21 1.94749 -0.00001 0.00000 -0.00011 -0.00011 1.94738 A22 1.95951 -0.00001 0.00000 -0.00005 -0.00005 1.95946 A23 1.81635 0.00001 0.00000 0.00020 0.00020 1.81655 A24 1.95939 0.00000 0.00000 0.00002 0.00002 1.95941 A25 1.83710 0.00000 0.00000 -0.00001 -0.00001 1.83709 A26 1.94731 0.00000 0.00000 0.00000 0.00000 1.94731 A27 1.94732 0.00000 0.00000 -0.00002 -0.00002 1.94729 A28 1.95935 0.00001 0.00000 0.00005 0.00005 1.95940 A29 1.95940 0.00000 0.00000 0.00001 0.00001 1.95942 A30 1.81675 0.00000 0.00000 -0.00003 -0.00003 1.81673 A31 1.72159 -0.00001 0.00000 -0.00002 -0.00002 1.72157 A32 1.90868 0.00000 0.00000 -0.00004 -0.00004 1.90864 A33 1.90875 -0.00001 0.00000 -0.00006 -0.00006 1.90869 A34 1.90874 0.00000 0.00000 -0.00001 -0.00001 1.90873 A35 1.90860 0.00001 0.00000 0.00007 0.00007 1.90867 A36 2.07455 0.00000 0.00000 0.00005 0.00005 2.07460 D1 -0.00005 0.00000 0.00000 0.00007 0.00007 0.00002 D2 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D3 3.14155 0.00000 0.00000 0.00006 0.00006 -3.14157 D4 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D9 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D10 3.14143 0.00000 0.00000 0.00010 0.00010 3.14152 D11 3.14152 0.00000 0.00000 0.00005 0.00005 3.14157 D12 -0.00024 0.00000 0.00000 0.00018 0.00018 -0.00006 D13 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D14 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D15 -3.14135 0.00000 0.00000 -0.00018 -0.00018 -3.14153 D16 0.00014 0.00000 0.00000 -0.00009 -0.00009 0.00004 D17 -1.01145 -0.00001 0.00000 -0.00019 -0.00019 -1.01163 D18 -3.14125 0.00000 0.00000 -0.00008 -0.00008 -3.14133 D19 1.01228 0.00000 0.00000 -0.00006 -0.00006 1.01221 D20 2.12999 0.00000 0.00000 -0.00006 -0.00006 2.12993 D21 0.00018 0.00000 0.00000 0.00004 0.00004 0.00023 D22 -2.12948 0.00000 0.00000 0.00007 0.00007 -2.12941 D23 -0.00013 0.00000 0.00000 0.00012 0.00012 -0.00001 D24 3.14153 0.00000 0.00000 0.00002 0.00002 3.14155 D25 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D26 0.00006 0.00000 0.00000 -0.00008 -0.00008 -0.00002 D27 -0.00038 0.00000 0.00000 0.00009 0.00009 -0.00029 D28 -2.12992 0.00000 0.00000 0.00003 0.00003 -2.12989 D29 2.12923 0.00000 0.00000 0.00008 0.00008 2.12931 D30 3.14109 0.00000 0.00000 0.00018 0.00018 3.14128 D31 1.01155 0.00000 0.00000 0.00013 0.00013 1.01168 D32 -1.01248 0.00000 0.00000 0.00018 0.00018 -1.01230 D33 0.00008 0.00000 0.00000 -0.00009 -0.00009 -0.00001 D34 -3.14150 0.00000 0.00000 -0.00011 -0.00011 3.14158 D35 -3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D36 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D37 -0.00036 0.00000 0.00000 0.00001 0.00001 -0.00035 D38 -1.99233 0.00000 0.00000 0.00004 0.00004 -1.99229 D39 1.99149 0.00000 0.00000 0.00006 0.00006 1.99154 D40 -2.12234 0.00000 0.00000 0.00014 0.00014 -2.12220 D41 2.16887 0.00001 0.00000 0.00017 0.00017 2.16905 D42 -0.13049 0.00001 0.00000 0.00019 0.00019 -0.13031 D43 2.12158 -0.00001 0.00000 -0.00010 -0.00010 2.12148 D44 0.12960 -0.00001 0.00000 -0.00006 -0.00006 0.12954 D45 -2.16976 0.00000 0.00000 -0.00005 -0.00005 -2.16981 D46 0.00043 0.00000 0.00000 -0.00005 -0.00005 0.00037 D47 1.99236 -0.00001 0.00000 -0.00011 -0.00011 1.99224 D48 -1.99154 0.00001 0.00000 0.00000 0.00000 -1.99154 D49 2.12216 0.00000 0.00000 -0.00003 -0.00003 2.12212 D50 -2.16910 -0.00001 0.00000 -0.00009 -0.00009 -2.16919 D51 0.13019 0.00001 0.00000 0.00002 0.00002 0.13021 D52 -2.12134 0.00000 0.00000 -0.00002 -0.00002 -2.12137 D53 -0.12941 0.00000 0.00000 -0.00008 -0.00008 -0.12949 D54 2.16988 0.00001 0.00000 0.00003 0.00003 2.16991 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.529933D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,14) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,14) 1.7794 -DE/DX = 0.0 ! ! R17 R(11,15) 1.11 -DE/DX = 0.0 ! ! R18 R(11,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(14,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5397 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.992 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3975 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1901 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1341 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4421 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1305 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4225 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3997 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4095 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1909 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4699 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5399 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5814 -DE/DX = 0.0 ! ! A20 A(3,10,14) 105.2557 -DE/DX = 0.0 ! ! A21 A(3,10,17) 111.5827 -DE/DX = 0.0 ! ! A22 A(7,10,14) 112.2719 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.069 -DE/DX = 0.0 ! ! A24 A(14,10,17) 112.2646 -DE/DX = 0.0 ! ! A25 A(4,11,14) 105.2581 -DE/DX = 0.0 ! ! A26 A(4,11,15) 111.5729 -DE/DX = 0.0 ! ! A27 A(4,11,16) 111.5732 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.2623 -DE/DX = 0.0 ! ! A29 A(14,11,16) 112.2656 -DE/DX = 0.0 ! ! A30 A(15,11,16) 104.0922 -DE/DX = 0.0 ! ! A31 A(10,14,11) 98.6399 -DE/DX = 0.0 ! ! A32 A(10,14,18) 109.3595 -DE/DX = 0.0 ! ! A33 A(10,14,19) 109.3632 -DE/DX = 0.0 ! ! A34 A(11,14,18) 109.3625 -DE/DX = 0.0 ! ! A35 A(11,14,19) 109.3547 -DE/DX = 0.0 ! ! A36 A(18,14,19) 118.863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9989 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0023 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0008 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9904 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.9958 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0137 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -180.001 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9858 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0078 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9516 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -179.9803 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 57.9992 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0393 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 0.0105 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -122.01 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0077 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9966 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0007 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0036 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.0219 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -122.0356 -DE/DX = 0.0 ! ! D29 D(3,4,11,16) 121.996 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 179.9714 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 57.9577 -DE/DX = 0.0 ! ! D32 D(5,4,11,16) -58.0106 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0046 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 180.0054 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.9996 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0012 -DE/DX = 0.0 ! ! D37 D(3,10,14,11) -0.0205 -DE/DX = 0.0 ! ! D38 D(3,10,14,18) -114.1523 -DE/DX = 0.0 ! ! D39 D(3,10,14,19) 114.1038 -DE/DX = 0.0 ! ! D40 D(7,10,14,11) -121.601 -DE/DX = 0.0 ! ! D41 D(7,10,14,18) 124.2673 -DE/DX = 0.0 ! ! D42 D(7,10,14,19) -7.4767 -DE/DX = 0.0 ! ! D43 D(17,10,14,11) 121.5574 -DE/DX = 0.0 ! ! D44 D(17,10,14,18) 7.4256 -DE/DX = 0.0 ! ! D45 D(17,10,14,19) -124.3183 -DE/DX = 0.0 ! ! D46 D(4,11,14,10) 0.0244 -DE/DX = 0.0 ! ! D47 D(4,11,14,18) 114.1538 -DE/DX = 0.0 ! ! D48 D(4,11,14,19) -114.1066 -DE/DX = 0.0 ! ! D49 D(15,11,14,10) 121.5906 -DE/DX = 0.0 ! ! D50 D(15,11,14,18) -124.2801 -DE/DX = 0.0 ! ! D51 D(15,11,14,19) 7.4595 -DE/DX = 0.0 ! ! D52 D(16,11,14,10) -121.5441 -DE/DX = 0.0 ! ! D53 D(16,11,14,18) -7.4147 -DE/DX = 0.0 ! ! D54 D(16,11,14,19) 124.3249 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.665635 0.356037 0.000000 2 6 0 -6.874288 -0.355060 0.000140 3 6 0 -8.079265 0.344355 0.000351 4 6 0 -8.079305 1.763529 0.000423 5 6 0 -6.874348 2.462921 0.000169 6 6 0 -5.665677 1.751862 0.000006 7 1 0 -9.559067 -0.965337 -0.874652 8 1 0 -4.722077 -0.188514 -0.000127 9 1 0 -6.868973 -1.443470 0.000152 10 6 0 -9.425434 -0.295584 0.000309 11 6 0 -9.425540 2.403369 0.000629 12 1 0 -6.869079 3.551325 0.000167 13 1 0 -4.722133 2.296439 -0.000103 14 16 0 -10.585402 1.053905 0.000054 15 1 0 -9.559220 3.073128 -0.874351 16 1 0 -9.559255 3.072475 0.876062 17 1 0 -9.559295 -0.965027 0.875470 18 8 0 -11.321485 1.053697 1.245163 19 8 0 -11.320544 1.054174 -1.245666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402320 0.000000 3 C 2.413658 1.393252 0.000000 4 C 2.794072 2.437311 1.419174 0.000000 5 C 2.428981 2.817981 2.437242 1.393223 0.000000 6 C 1.395825 2.428963 2.794008 2.413656 1.402316 7 H 4.203553 2.888899 2.161189 3.225238 4.441394 8 H 1.089421 2.158645 3.399215 3.883485 3.415022 9 H 2.164774 1.088423 2.158964 3.427790 3.906395 10 C 3.815848 2.551839 1.490534 2.460083 3.757311 11 C 4.281174 3.757368 2.460080 1.490552 2.551887 12 H 3.414402 3.906388 3.427712 2.158903 1.088417 13 H 2.157627 3.414999 3.883422 3.399205 2.158644 14 S 4.969017 3.969578 2.604647 2.604628 3.969540 15 H 4.827740 4.441404 3.225147 2.161117 2.888888 16 H 4.827711 4.441203 3.224884 2.161096 2.889199 17 H 4.203837 2.889208 2.161204 3.225073 4.441387 18 O 5.833164 4.828275 3.544674 3.544710 4.828349 19 O 5.832416 4.827750 3.544332 3.544228 4.827560 6 7 8 9 10 6 C 0.000000 7 H 4.827700 0.000000 8 H 2.157647 4.976416 0.000000 9 H 3.414391 2.868885 2.486780 0.000000 10 C 4.281099 1.109948 4.704576 2.802345 0.000000 11 C 3.815892 3.483120 5.370328 4.618897 2.698953 12 H 2.164773 5.329313 4.312310 4.994795 4.618837 13 H 1.089422 5.899148 2.484953 4.312290 5.370254 14 S 4.968988 2.428129 5.993512 4.477580 1.779507 15 H 4.203561 4.038465 5.899197 5.329338 3.482980 16 H 4.203741 4.401014 5.899157 5.329033 3.482624 17 H 4.827855 1.750122 4.976778 2.869307 1.109946 18 O 5.833182 3.417050 6.829789 5.254594 2.639172 19 O 5.832323 2.705342 6.829012 5.254215 2.639269 11 12 13 14 15 11 C 0.000000 12 H 2.802373 0.000000 13 H 4.704622 2.486788 0.000000 14 S 1.779419 4.477518 5.993481 0.000000 15 H 1.109972 2.868852 4.976441 2.427941 0.000000 16 H 1.109939 2.869414 4.976710 2.427961 1.750413 17 H 3.482719 5.329245 5.899316 2.428031 4.400974 18 O 2.639145 5.254720 6.829827 1.446414 3.417019 19 O 2.639056 5.253894 6.828886 1.446462 2.704868 16 17 18 19 16 H 0.000000 17 H 4.037502 0.000000 18 O 2.705024 2.705038 0.000000 19 O 3.417222 3.417366 2.490829 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 3.112305 0.697884 0.000132 2 6 0 1.903652 1.408981 -0.000008 3 6 0 0.698675 0.709566 -0.000219 4 6 0 0.698635 -0.709608 -0.000291 5 6 0 1.903592 -1.409000 -0.000037 6 6 0 3.112263 -0.697941 0.000126 7 1 0 -0.781127 2.019258 0.874784 8 1 0 4.055863 1.242435 0.000259 9 1 0 1.908967 2.497391 -0.000020 10 6 0 -0.647494 1.349505 -0.000177 11 6 0 -0.647600 -1.349448 -0.000497 12 1 0 1.908861 -2.497404 -0.000035 13 1 0 4.055807 -1.242518 0.000235 14 16 0 -1.807462 0.000016 0.000078 15 1 0 -0.781280 -2.019207 0.874483 16 1 0 -0.781315 -2.018554 -0.875930 17 1 0 -0.781355 2.018948 -0.875338 18 8 0 -2.543545 0.000224 -1.245031 19 8 0 -2.542604 -0.000253 1.245798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275508 0.6758409 0.5999880 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,-5.66563463,0.35603715,0.\C,-6.87428 763,-0.35505985,0.00014\C,-8.07926463,0.34435515,0.000351\C,-8.0793046 3,1.76352915,0.000423\C,-6.87434763,2.46292115,0.000169\C,-5.66567663, 1.75186215,0.000006\H,-9.55906663,-0.96533685,-0.874652\H,-4.72207663, -0.18851385,-0.000127\H,-6.86897263,-1.44346985,0.000152\C,-9.42543363 ,-0.29558385,0.000309\C,-9.42553963,2.40336915,0.000629\H,-6.86907863, 3.55132515,0.000167\H,-4.72213263,2.29643915,-0.000103\S,-10.58540163, 1.05390515,0.000054\H,-9.55921963,3.07312815,-0.874351\H,-9.55925463,3 .07247515,0.876062\H,-9.55929463,-0.96502685,0.87547\O,-11.32148463,1. 05369715,1.245163\O,-11.32054363,1.05417415,-1.245666\\Version=ES64L-G 09RevD.01\State=1-A\HF=-0.1016452\RMSD=4.044e-09\RMSF=1.427e-05\Dipole =2.1964288,-0.0002038,0.0009327\PG=C01 [X(C8H8O2S1)]\\@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG 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 23:46:51 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,-5.66563463,0.35603715,0. C,0,-6.87428763,-0.35505985,0.00014 C,0,-8.07926463,0.34435515,0.000351 C,0,-8.07930463,1.76352915,0.000423 C,0,-6.87434763,2.46292115,0.000169 C,0,-5.66567663,1.75186215,0.000006 H,0,-9.55906663,-0.96533685,-0.874652 H,0,-4.72207663,-0.18851385,-0.000127 H,0,-6.86897263,-1.44346985,0.000152 C,0,-9.42543363,-0.29558385,0.000309 C,0,-9.42553963,2.40336915,0.000629 H,0,-6.86907863,3.55132515,0.000167 H,0,-4.72213263,2.29643915,-0.000103 S,0,-10.58540163,1.05390515,0.000054 H,0,-9.55921963,3.07312815,-0.874351 H,0,-9.55925463,3.07247515,0.876062 H,0,-9.55929463,-0.96502685,0.87547 O,0,-11.32148463,1.05369715,1.245163 O,0,-11.32054363,1.05417415,-1.245666 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3958 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0894 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3933 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0884 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4192 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.4905 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3932 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.4906 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4023 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0894 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.1099 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.7795 calculate D2E/DX2 analytically ! ! R15 R(10,17) 1.1099 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.7794 calculate D2E/DX2 analytically ! ! R17 R(11,15) 1.11 calculate D2E/DX2 analytically ! ! R18 R(11,16) 1.1099 calculate D2E/DX2 analytically ! ! R19 R(14,18) 1.4464 calculate D2E/DX2 analytically ! ! R20 R(14,19) 1.4465 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4682 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 119.5397 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.992 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.3975 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 120.1901 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 120.4123 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.1341 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 124.4421 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 115.4238 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1305 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 115.4225 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 124.447 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.3997 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.4095 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.1909 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.4699 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 119.9902 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 119.5399 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 111.5814 calculate D2E/DX2 analytically ! ! A20 A(3,10,14) 105.2557 calculate D2E/DX2 analytically ! ! A21 A(3,10,17) 111.5827 calculate D2E/DX2 analytically ! ! A22 A(7,10,14) 112.2719 calculate D2E/DX2 analytically ! ! A23 A(7,10,17) 104.069 calculate D2E/DX2 analytically ! ! A24 A(14,10,17) 112.2646 calculate D2E/DX2 analytically ! ! A25 A(4,11,14) 105.2581 calculate D2E/DX2 analytically ! ! A26 A(4,11,15) 111.5729 calculate D2E/DX2 analytically ! ! A27 A(4,11,16) 111.5732 calculate D2E/DX2 analytically ! ! A28 A(14,11,15) 112.2623 calculate D2E/DX2 analytically ! ! A29 A(14,11,16) 112.2656 calculate D2E/DX2 analytically ! ! A30 A(15,11,16) 104.0922 calculate D2E/DX2 analytically ! ! A31 A(10,14,11) 98.6399 calculate D2E/DX2 analytically ! ! A32 A(10,14,18) 109.3595 calculate D2E/DX2 analytically ! ! A33 A(10,14,19) 109.3632 calculate D2E/DX2 analytically ! ! A34 A(11,14,18) 109.3625 calculate D2E/DX2 analytically ! ! A35 A(11,14,19) 109.3547 calculate D2E/DX2 analytically ! ! A36 A(18,14,19) 118.863 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0031 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9989 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.9977 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0008 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 180.0 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -180.0 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.0008 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.9904 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.9958 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.0137 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0054 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.999 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.9858 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.0078 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -57.9516 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,14) -179.9803 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,17) 57.9992 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 122.0393 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,14) 0.0105 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,17) -122.01 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.0077 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.9966 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 179.9993 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 0.0036 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) -0.0219 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,15) -122.0356 calculate D2E/DX2 analytically ! ! D29 D(3,4,11,16) 121.996 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,14) 179.9714 calculate D2E/DX2 analytically ! ! D31 D(5,4,11,15) 57.9577 calculate D2E/DX2 analytically ! ! D32 D(5,4,11,16) -58.0106 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) 0.0046 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,13) -179.9946 calculate D2E/DX2 analytically ! ! D35 D(12,5,6,1) -179.9996 calculate D2E/DX2 analytically ! ! D36 D(12,5,6,13) 0.0012 calculate D2E/DX2 analytically ! ! D37 D(3,10,14,11) -0.0205 calculate D2E/DX2 analytically ! ! D38 D(3,10,14,18) -114.1523 calculate D2E/DX2 analytically ! ! D39 D(3,10,14,19) 114.1038 calculate D2E/DX2 analytically ! ! D40 D(7,10,14,11) -121.601 calculate D2E/DX2 analytically ! ! D41 D(7,10,14,18) 124.2673 calculate D2E/DX2 analytically ! ! D42 D(7,10,14,19) -7.4767 calculate D2E/DX2 analytically ! ! D43 D(17,10,14,11) 121.5574 calculate D2E/DX2 analytically ! ! D44 D(17,10,14,18) 7.4256 calculate D2E/DX2 analytically ! ! D45 D(17,10,14,19) -124.3183 calculate D2E/DX2 analytically ! ! D46 D(4,11,14,10) 0.0244 calculate D2E/DX2 analytically ! ! D47 D(4,11,14,18) 114.1538 calculate D2E/DX2 analytically ! ! D48 D(4,11,14,19) -114.1066 calculate D2E/DX2 analytically ! ! D49 D(15,11,14,10) 121.5906 calculate D2E/DX2 analytically ! ! D50 D(15,11,14,18) -124.2801 calculate D2E/DX2 analytically ! ! D51 D(15,11,14,19) 7.4595 calculate D2E/DX2 analytically ! ! D52 D(16,11,14,10) -121.5441 calculate D2E/DX2 analytically ! ! D53 D(16,11,14,18) -7.4147 calculate D2E/DX2 analytically ! ! D54 D(16,11,14,19) 124.3249 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 -5.665635 0.356037 0.000000 2 6 0 -6.874288 -0.355060 0.000140 3 6 0 -8.079265 0.344355 0.000351 4 6 0 -8.079305 1.763529 0.000423 5 6 0 -6.874348 2.462921 0.000169 6 6 0 -5.665677 1.751862 0.000006 7 1 0 -9.559067 -0.965337 -0.874652 8 1 0 -4.722077 -0.188514 -0.000127 9 1 0 -6.868973 -1.443470 0.000152 10 6 0 -9.425434 -0.295584 0.000309 11 6 0 -9.425540 2.403369 0.000629 12 1 0 -6.869079 3.551325 0.000167 13 1 0 -4.722133 2.296439 -0.000103 14 16 0 -10.585402 1.053905 0.000054 15 1 0 -9.559220 3.073128 -0.874351 16 1 0 -9.559255 3.072475 0.876062 17 1 0 -9.559295 -0.965027 0.875470 18 8 0 -11.321485 1.053697 1.245163 19 8 0 -11.320544 1.054174 -1.245666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402320 0.000000 3 C 2.413658 1.393252 0.000000 4 C 2.794072 2.437311 1.419174 0.000000 5 C 2.428981 2.817981 2.437242 1.393223 0.000000 6 C 1.395825 2.428963 2.794008 2.413656 1.402316 7 H 4.203553 2.888899 2.161189 3.225238 4.441394 8 H 1.089421 2.158645 3.399215 3.883485 3.415022 9 H 2.164774 1.088423 2.158964 3.427790 3.906395 10 C 3.815848 2.551839 1.490534 2.460083 3.757311 11 C 4.281174 3.757368 2.460080 1.490552 2.551887 12 H 3.414402 3.906388 3.427712 2.158903 1.088417 13 H 2.157627 3.414999 3.883422 3.399205 2.158644 14 S 4.969017 3.969578 2.604647 2.604628 3.969540 15 H 4.827740 4.441404 3.225147 2.161117 2.888888 16 H 4.827711 4.441203 3.224884 2.161096 2.889199 17 H 4.203837 2.889208 2.161204 3.225073 4.441387 18 O 5.833164 4.828275 3.544674 3.544710 4.828349 19 O 5.832416 4.827750 3.544332 3.544228 4.827560 6 7 8 9 10 6 C 0.000000 7 H 4.827700 0.000000 8 H 2.157647 4.976416 0.000000 9 H 3.414391 2.868885 2.486780 0.000000 10 C 4.281099 1.109948 4.704576 2.802345 0.000000 11 C 3.815892 3.483120 5.370328 4.618897 2.698953 12 H 2.164773 5.329313 4.312310 4.994795 4.618837 13 H 1.089422 5.899148 2.484953 4.312290 5.370254 14 S 4.968988 2.428129 5.993512 4.477580 1.779507 15 H 4.203561 4.038465 5.899197 5.329338 3.482980 16 H 4.203741 4.401014 5.899157 5.329033 3.482624 17 H 4.827855 1.750122 4.976778 2.869307 1.109946 18 O 5.833182 3.417050 6.829789 5.254594 2.639172 19 O 5.832323 2.705342 6.829012 5.254215 2.639269 11 12 13 14 15 11 C 0.000000 12 H 2.802373 0.000000 13 H 4.704622 2.486788 0.000000 14 S 1.779419 4.477518 5.993481 0.000000 15 H 1.109972 2.868852 4.976441 2.427941 0.000000 16 H 1.109939 2.869414 4.976710 2.427961 1.750413 17 H 3.482719 5.329245 5.899316 2.428031 4.400974 18 O 2.639145 5.254720 6.829827 1.446414 3.417019 19 O 2.639056 5.253894 6.828886 1.446462 2.704868 16 17 18 19 16 H 0.000000 17 H 4.037502 0.000000 18 O 2.705024 2.705038 0.000000 19 O 3.417222 3.417366 2.490829 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 3.112305 0.697884 0.000132 2 6 0 1.903652 1.408981 -0.000008 3 6 0 0.698675 0.709566 -0.000219 4 6 0 0.698635 -0.709608 -0.000291 5 6 0 1.903592 -1.409000 -0.000037 6 6 0 3.112263 -0.697941 0.000126 7 1 0 -0.781127 2.019258 0.874784 8 1 0 4.055863 1.242435 0.000259 9 1 0 1.908967 2.497391 -0.000020 10 6 0 -0.647494 1.349505 -0.000177 11 6 0 -0.647600 -1.349448 -0.000497 12 1 0 1.908861 -2.497404 -0.000035 13 1 0 4.055807 -1.242518 0.000235 14 16 0 -1.807462 0.000016 0.000078 15 1 0 -0.781280 -2.019207 0.874483 16 1 0 -0.781315 -2.018554 -0.875930 17 1 0 -0.781355 2.018948 -0.875338 18 8 0 -2.543545 0.000224 -1.245031 19 8 0 -2.542604 -0.000253 1.245798 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5275508 0.6758409 0.5999880 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.881404039305 1.318809238417 0.000249529746 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 3.597380935314 2.662587917008 -0.000015031912 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 1.320304354103 1.340885208161 -0.000413764126 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 1.320228653894 -1.340964986748 -0.000549824408 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 3.597267331015 -2.662624420663 -0.000069833970 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 5.881324561473 -1.318917741014 0.000238191389 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 -1.476116054205 3.815844522505 1.653102271327 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 7.664470292453 2.347861419898 0.000489524965 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 3.607424914966 4.719384736885 -0.000037708626 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 -1.223586334351 2.550194765359 -0.000334395629 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 -1.223786856730 -2.550087250163 -0.000939107991 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 3.607224212754 -4.719409903013 -0.000066054518 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 7.664364273144 -2.348019203190 0.000444171538 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 -3.415608282967 0.000030226877 0.000147484535 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 -1.476405498636 -3.815748324727 1.652533463761 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 -1.476471638999 -3.814514333560 -1.655267725682 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 -1.476546911788 3.815258707421 -1.654149007811 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 -4.806603564024 0.000423347570 -2.352767531056 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 -4.804825331770 -0.000478051869 2.354217122793 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 340.9541491926 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) = -0.101645177230 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9971 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=2.38D-01 Max=3.88D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.49D-02 Max=4.75D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.58D-03 Max=7.00D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.77D-03 Max=1.59D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=5.88D-04 Max=4.66D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=1.53D-04 Max=1.32D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 56 RMS=2.83D-05 Max=3.40D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 48 RMS=7.01D-06 Max=7.12D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 27 RMS=1.09D-06 Max=8.01D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 10 RMS=1.41D-07 Max=9.80D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 1 RMS=1.82D-08 Max=1.08D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=2.43D-09 Max=1.65D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 81.58 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 -- -1.17794 -1.11935 -1.04468 -1.03176 -0.99816 Alpha occ. eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72276 Alpha occ. eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59534 -0.55560 Alpha occ. eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52251 Alpha occ. eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 Alpha occ. eigenvalues -- -0.42112 -0.40654 -0.37287 -0.36102 Alpha virt. eigenvalues -- -0.00756 -0.00747 0.02411 0.07691 0.09668 Alpha virt. eigenvalues -- 0.10710 0.12246 0.13357 0.13876 0.14559 Alpha virt. eigenvalues -- 0.15939 0.16282 0.16476 0.16961 0.17226 Alpha virt. eigenvalues -- 0.17725 0.18793 0.19785 0.20411 0.20669 Alpha virt. eigenvalues -- 0.20946 0.21151 0.21494 0.32224 0.32733 Alpha virt. eigenvalues -- 0.32962 0.34537 0.36207 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17794 -1.11935 -1.04468 -1.03176 -0.99816 1 1 C 1S 0.03569 0.31603 0.00040 0.35825 -0.15498 2 1PX -0.02234 -0.11103 -0.00005 -0.02777 0.07836 3 1PY -0.00805 -0.06031 -0.00008 -0.07516 -0.11342 4 1PZ 0.00000 -0.00002 -0.00056 0.00000 0.00001 5 2 C 1S 0.06678 0.33434 0.00021 0.13768 -0.38406 6 1PX -0.03215 -0.01605 0.00014 0.14980 0.05674 7 1PY -0.02940 -0.13000 -0.00007 -0.04887 0.00719 8 1PZ 0.00000 -0.00001 -0.00267 0.00002 0.00001 9 3 C 1S 0.19731 0.37296 -0.00017 -0.23065 -0.28945 10 1PX -0.06149 0.09869 0.00021 0.17685 -0.02739 11 1PY -0.04083 -0.06814 0.00006 0.04606 -0.20381 12 1PZ 0.00000 0.00002 -0.01281 0.00003 -0.00003 13 4 C 1S 0.19732 0.37297 -0.00021 -0.23068 0.28941 14 1PX -0.06149 0.09871 0.00022 0.17685 0.02742 15 1PY 0.04082 0.06813 -0.00002 -0.04605 -0.20381 16 1PZ 0.00001 0.00003 -0.01281 0.00003 0.00000 17 5 C 1S 0.06679 0.33437 0.00017 0.13765 0.38407 18 1PX -0.03216 -0.01606 0.00015 0.14982 -0.05673 19 1PY 0.02940 0.13000 0.00007 0.04886 0.00718 20 1PZ 0.00000 -0.00001 -0.00267 0.00002 -0.00002 21 6 C 1S 0.03569 0.31604 0.00039 0.35825 0.15498 22 1PX -0.02234 -0.11103 -0.00004 -0.02775 -0.07836 23 1PY 0.00805 0.06031 0.00009 0.07517 -0.11342 24 1PZ 0.00000 -0.00002 -0.00056 0.00000 -0.00001 25 7 H 1S 0.08548 0.02940 -0.02114 -0.09914 -0.13857 26 8 H 1S 0.00704 0.08880 0.00015 0.13348 -0.06550 27 9 H 1S 0.01992 0.09570 0.00006 0.03827 -0.17244 28 10 C 1S 0.24858 0.08742 -0.00025 -0.28032 -0.30513 29 1PX -0.03784 0.09860 -0.00007 -0.07436 -0.07720 30 1PY -0.10563 -0.02278 0.00008 0.06471 -0.02097 31 1PZ 0.00001 0.00000 -0.05005 0.00007 -0.00001 32 11 C 1S 0.24863 0.08742 -0.00033 -0.28036 0.30506 33 1PX -0.03785 0.09861 -0.00006 -0.07438 0.07719 34 1PY 0.10564 0.02277 -0.00007 -0.06471 -0.02097 35 1PZ 0.00004 0.00001 -0.05007 0.00005 0.00001 36 12 H 1S 0.01993 0.09571 0.00004 0.03826 0.17244 37 13 H 1S 0.00704 0.08881 0.00014 0.13348 0.06550 38 14 S 1S 0.62022 -0.17516 -0.00005 0.05211 -0.00001 39 1PX -0.05320 0.13035 -0.00040 -0.25449 -0.00001 40 1PY -0.00003 0.00000 0.00011 0.00001 -0.12057 41 1PZ -0.00003 0.00004 -0.45512 0.00054 -0.00005 42 1D 0 0.04019 -0.02980 -0.00002 0.04991 0.00000 43 1D+1 0.00004 -0.00003 0.09997 -0.00007 0.00001 44 1D-1 -0.00002 0.00001 0.00000 -0.00002 0.00001 45 1D+2 0.01767 -0.00610 0.00005 0.01160 0.00000 46 1D-2 0.00000 0.00000 -0.00002 0.00000 -0.01982 47 15 H 1S 0.08550 0.02940 -0.02119 -0.09916 0.13853 48 16 H 1S 0.08551 0.02940 0.02095 -0.09922 0.13852 49 17 H 1S 0.08549 0.02939 0.02098 -0.09920 -0.13855 50 18 O 1S 0.32664 -0.17547 0.58738 0.24939 0.00006 51 1PX 0.12048 -0.03562 0.13614 0.01069 0.00001 52 1PY -0.00004 0.00002 -0.00002 -0.00001 -0.02789 53 1PZ 0.20517 -0.09353 0.15670 0.09949 0.00001 54 19 O 1S 0.32650 -0.17528 -0.58701 0.25056 -0.00004 55 1PX 0.12028 -0.03550 -0.13604 0.01089 -0.00001 56 1PY 0.00004 -0.00002 -0.00003 0.00003 -0.02789 57 1PZ -0.20522 0.09350 0.15670 -0.09980 0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.91464 -0.89281 -0.79312 -0.76058 -0.72276 1 1 C 1S 0.24122 0.32265 0.09271 -0.28163 -0.06359 2 1PX -0.06915 0.14487 0.11907 -0.05314 -0.14103 3 1PY 0.16974 -0.12250 -0.19277 -0.18926 0.07431 4 1PZ -0.00001 0.00002 0.00001 -0.00001 -0.00002 5 2 C 1S 0.29558 -0.16079 -0.30737 0.07739 0.08780 6 1PX 0.13206 0.17526 -0.02061 -0.32332 0.06189 7 1PY -0.00997 0.02236 -0.18920 -0.00580 -0.02921 8 1PZ 0.00001 0.00003 -0.00001 -0.00005 0.00001 9 3 C 1S -0.05268 -0.22496 0.20017 0.24557 -0.06339 10 1PX 0.17182 -0.19152 -0.07532 0.09794 0.11078 11 1PY -0.03517 0.05680 -0.31931 0.15752 -0.09853 12 1PZ 0.00000 -0.00001 -0.00003 0.00001 0.00003 13 4 C 1S 0.05259 -0.22498 0.20010 -0.24562 -0.06336 14 1PX -0.17190 -0.19147 -0.07530 -0.09790 0.11085 15 1PY -0.03517 -0.05679 0.31936 0.15747 0.09850 16 1PZ -0.00004 -0.00003 0.00000 -0.00002 0.00006 17 5 C 1S -0.29564 -0.16065 -0.30736 -0.07729 0.08783 18 1PX -0.13198 0.17534 -0.02053 0.32335 0.06181 19 1PY -0.00996 -0.02236 0.18921 -0.00584 0.02921 20 1PZ -0.00002 0.00003 0.00000 0.00006 0.00002 21 6 C 1S -0.24107 0.32277 0.09278 0.28158 -0.06366 22 1PX 0.06921 0.14485 0.11908 0.05306 -0.14106 23 1PY 0.16979 0.12241 0.19272 -0.18933 -0.07426 24 1PZ 0.00001 0.00002 0.00002 0.00001 -0.00001 25 7 H 1S -0.17969 0.10677 -0.13438 -0.11079 -0.13513 26 8 H 1S 0.12172 0.18153 0.04466 -0.21188 -0.08170 27 9 H 1S 0.12760 -0.05766 -0.25066 0.02976 0.02039 28 10 C 1S -0.38423 0.24474 -0.16189 -0.17554 -0.14972 29 1PX 0.02043 -0.09929 0.06436 0.21000 -0.18815 30 1PY -0.02817 -0.01699 -0.16503 -0.04849 -0.22171 31 1PZ 0.00000 -0.00001 -0.00001 0.00000 0.00004 32 11 C 1S 0.38429 0.24462 -0.16189 0.17552 -0.14980 33 1PX -0.02046 -0.09927 0.06433 -0.21003 -0.18812 34 1PY -0.02813 0.01703 0.16499 -0.04844 0.22172 35 1PZ -0.00001 -0.00001 0.00002 -0.00003 0.00010 36 12 H 1S -0.12763 -0.05760 -0.25066 -0.02969 0.02040 37 13 H 1S -0.12164 0.18160 0.04470 0.21184 -0.08177 38 14 S 1S 0.00002 0.12757 -0.02472 0.00003 0.39204 39 1PX 0.00005 0.20992 -0.00847 0.00002 0.12893 40 1PY -0.20760 0.00003 0.00000 -0.21008 0.00005 41 1PZ -0.00005 -0.00009 0.00001 -0.00004 -0.00005 42 1D 0 -0.00001 -0.04121 0.00724 -0.00001 -0.01806 43 1D+1 0.00000 -0.00002 0.00001 0.00000 -0.00001 44 1D-1 0.00001 0.00001 0.00000 0.00001 0.00001 45 1D+2 -0.00001 -0.02026 0.01690 0.00000 -0.00974 46 1D-2 -0.03248 0.00000 0.00000 -0.02235 0.00000 47 15 H 1S 0.17970 0.10670 -0.13435 0.11075 -0.13514 48 16 H 1S 0.17970 0.10672 -0.13432 0.11077 -0.13516 49 17 H 1S -0.17969 0.10679 -0.13436 -0.11081 -0.13512 50 18 O 1S -0.00004 -0.22332 0.05096 -0.00004 -0.38920 51 1PX 0.00001 0.03444 -0.00710 0.00001 0.13488 52 1PY -0.05631 0.00001 0.00000 -0.08296 -0.00001 53 1PZ -0.00002 -0.03050 -0.00385 0.00000 0.16284 54 19 O 1S -0.00009 -0.22332 0.05093 -0.00006 -0.38920 55 1PX 0.00001 0.03445 -0.00709 0.00002 0.13473 56 1PY -0.05630 0.00000 0.00000 -0.08294 0.00006 57 1PZ 0.00001 0.03048 0.00386 -0.00003 -0.16292 11 12 13 14 15 O O O O O Eigenvalues -- -0.64536 -0.59844 -0.59573 -0.59534 -0.55560 1 1 C 1S -0.02048 0.19511 -0.00025 -0.00056 -0.05041 2 1PX -0.23822 0.16065 0.00865 -0.31833 0.12794 3 1PY -0.24111 0.10129 -0.00453 0.15397 0.00242 4 1PZ -0.00004 0.00014 0.08114 0.00226 -0.00002 5 2 C 1S -0.07110 -0.18959 -0.00057 0.02928 -0.02307 6 1PX -0.06023 0.00746 -0.00930 0.33073 0.04597 7 1PY -0.29968 -0.21581 0.00199 -0.06107 0.37273 8 1PZ -0.00002 0.00019 0.14009 0.00399 -0.00008 9 3 C 1S -0.06703 0.18959 0.00224 -0.09019 -0.10916 10 1PX 0.20891 -0.16459 0.00414 -0.14146 -0.15255 11 1PY 0.02672 0.08520 0.00497 -0.17973 -0.01120 12 1PZ 0.00001 0.00037 0.27409 0.00768 -0.00020 13 4 C 1S -0.06699 -0.18957 0.00278 -0.09026 0.10921 14 1PX 0.20886 0.16469 0.00367 -0.14138 0.15266 15 1PY -0.02674 0.08504 -0.00524 0.17977 -0.01093 16 1PZ 0.00000 0.00044 0.27418 0.00769 0.00018 17 5 C 1S -0.07112 0.18956 -0.00111 0.02938 0.02305 18 1PX -0.06021 -0.00766 -0.00931 0.33073 -0.04592 19 1PY 0.29969 -0.21581 -0.00137 0.06099 0.37271 20 1PZ -0.00003 0.00022 0.14013 0.00401 0.00006 21 6 C 1S -0.02045 -0.19510 0.00031 -0.00065 0.05038 22 1PX -0.23819 -0.16050 0.00911 -0.31843 -0.12778 23 1PY 0.24111 0.10142 0.00424 -0.15390 0.00217 24 1PZ -0.00004 0.00010 0.08116 0.00226 0.00000 25 7 H 1S 0.14229 -0.04308 0.22797 -0.00594 0.08939 26 8 H 1S -0.22354 0.22922 0.00345 -0.13602 0.05320 27 9 H 1S -0.22662 -0.24506 0.00107 -0.02686 0.25637 28 10 C 1S 0.09135 0.03118 -0.00168 0.05939 0.02785 29 1PX -0.15541 0.31265 0.00176 -0.07515 0.16507 30 1PY 0.23941 -0.08008 0.00358 -0.12266 0.22406 31 1PZ -0.00001 0.00054 0.45600 0.01275 -0.00072 32 11 C 1S 0.09140 -0.03117 -0.00160 0.05936 -0.02788 33 1PX -0.15541 -0.31264 0.00256 -0.07525 -0.16522 34 1PY -0.23931 -0.08013 -0.00340 0.12263 0.22394 35 1PZ -0.00010 0.00067 0.45640 0.01278 0.00071 36 12 H 1S -0.22665 0.24505 0.00037 -0.02677 -0.25636 37 13 H 1S -0.22351 -0.22917 0.00410 -0.13613 -0.05302 38 14 S 1S 0.00401 0.00001 0.00272 -0.09692 -0.00002 39 1PX -0.05859 -0.00004 -0.00616 0.22263 -0.00002 40 1PY -0.00004 -0.22144 0.00025 -0.00004 -0.34348 41 1PZ -0.00001 0.00018 0.16700 0.00461 -0.00008 42 1D 0 -0.00334 0.00000 0.00049 -0.01831 -0.00001 43 1D+1 0.00000 0.00004 0.02437 0.00067 0.00000 44 1D-1 0.00000 0.00001 -0.00002 0.00001 -0.00005 45 1D+2 -0.02080 0.00000 0.00054 -0.01944 -0.00001 46 1D-2 0.00000 0.00580 -0.00001 0.00000 -0.00294 47 15 H 1S 0.14223 0.04371 0.22806 -0.00593 -0.08934 48 16 H 1S 0.14226 0.04302 -0.22754 -0.01864 -0.08999 49 17 H 1S 0.14228 -0.04364 -0.22718 -0.01864 0.09007 50 18 O 1S -0.04994 0.00022 0.18174 0.22200 -0.00002 51 1PX -0.00494 -0.00023 -0.17015 -0.00951 0.00001 52 1PY -0.00003 -0.16434 0.00025 0.00002 -0.28691 53 1PZ 0.03618 -0.00010 -0.08120 -0.28457 -0.00003 54 19 O 1S -0.04987 -0.00030 -0.19387 0.21144 0.00001 55 1PX -0.00502 0.00023 0.17032 0.00028 -0.00003 56 1PY -0.00002 -0.16430 0.00019 -0.00009 -0.28705 57 1PZ -0.03616 -0.00020 -0.09706 0.27949 -0.00006 16 17 18 19 20 O O O O O Eigenvalues -- -0.54854 -0.53902 -0.53414 -0.52354 -0.52251 1 1 C 1S -0.00005 0.02232 0.01819 0.04701 0.00021 2 1PX 0.00031 -0.05548 -0.16786 -0.23344 -0.00113 3 1PY 0.00020 -0.36921 -0.01462 -0.09806 -0.00040 4 1PZ 0.02324 0.00001 -0.00001 -0.00068 0.13633 5 2 C 1S -0.00010 0.03621 0.03197 -0.01223 -0.00006 6 1PX 0.00013 -0.17982 0.01583 0.17072 0.00084 7 1PY 0.00059 0.05078 -0.28749 0.01812 0.00009 8 1PZ 0.07026 0.00003 0.00003 -0.00075 0.15910 9 3 C 1S -0.00007 -0.06412 -0.05016 -0.00468 -0.00001 10 1PX -0.00035 -0.03016 0.20999 -0.29189 -0.00143 11 1PY -0.00014 0.31991 -0.02267 0.10464 0.00042 12 1PZ 0.12921 0.00010 0.00007 -0.00101 0.19568 13 4 C 1S 0.00012 -0.06411 0.05007 -0.00459 0.00000 14 1PX 0.00032 -0.02965 -0.20985 -0.29200 -0.00142 15 1PY 0.00017 -0.31989 -0.02311 -0.10465 -0.00045 16 1PZ -0.12896 -0.00005 -0.00011 -0.00101 0.19567 17 5 C 1S 0.00007 0.03627 -0.03188 -0.01223 -0.00008 18 1PX 0.00009 -0.17986 -0.01630 0.17068 0.00081 19 1PY 0.00062 -0.04999 -0.28763 -0.01823 -0.00006 20 1PZ -0.07010 -0.00005 -0.00004 -0.00073 0.15910 21 6 C 1S 0.00004 0.02240 -0.01819 0.04700 0.00023 22 1PX -0.00030 -0.05581 0.16796 -0.23336 -0.00110 23 1PY -0.00015 0.36923 -0.01400 0.09806 0.00039 24 1PZ -0.02312 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44 1D-1 0.05497 0.00003 0.00004 -0.00001 0.00000 45 1D+2 0.00002 -0.01247 -0.00003 0.06503 0.00034 46 1D-2 0.00003 0.00002 -0.01819 0.00000 -0.00002 47 15 H 1S -0.28830 -0.11613 -0.16339 -0.03551 0.06218 48 16 H 1S 0.28841 -0.11576 -0.16300 -0.03497 -0.06246 49 17 H 1S -0.28843 -0.11630 0.16277 -0.03475 -0.06253 50 18 O 1S 0.00002 0.09315 0.00011 -0.11047 -0.28179 51 1PX -0.00017 0.11910 0.00021 -0.16856 0.34938 52 1PY -0.09729 0.00009 -0.21131 -0.00020 -0.00005 53 1PZ 0.00004 -0.20349 -0.00032 0.30364 0.39010 54 19 O 1S -0.00015 0.09328 0.00016 -0.11313 0.28074 55 1PX 0.00002 0.11907 0.00015 -0.16542 -0.35068 56 1PY 0.09686 0.00013 -0.21113 -0.00010 -0.00008 57 1PZ -0.00020 0.20349 0.00030 -0.30707 0.38747 21 22 23 24 25 O O O O O Eigenvalues -- -0.48035 -0.47609 -0.45929 -0.43302 -0.42815 1 1 C 1S -0.00002 0.02943 -0.00518 0.01046 0.00000 2 1PX -0.00010 0.37819 0.00187 -0.03706 -0.00007 3 1PY -0.00003 0.00903 -0.33552 -0.04765 0.00000 4 1PZ 0.42135 0.00013 -0.00003 0.00003 0.01650 5 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6.924222 Mulliken charges: 1 1 C -0.137207 2 C -0.169650 3 C 0.043053 4 C 0.043018 5 C -0.169638 6 C -0.137217 7 H 0.227132 8 H 0.151145 9 H 0.157526 10 C -0.797156 11 C -0.797147 12 H 0.157525 13 H 0.151145 14 S 2.444481 15 H 0.227148 16 H 0.227136 17 H 0.227128 18 O -0.924201 19 O -0.924222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013938 2 C -0.012124 3 C 0.043053 4 C 0.043018 5 C -0.012113 6 C 0.013928 10 C -0.342895 11 C -0.342863 14 S 2.444481 18 O -0.924201 19 O -0.924222 APT charges: 1 1 C -0.187344 2 C -0.190063 3 C 0.135147 4 C 0.135116 5 C -0.190030 6 C -0.187398 7 H 0.271865 8 H 0.190318 9 H 0.187810 10 C -1.152675 11 C -1.152650 12 H 0.187809 13 H 0.190318 14 S 3.461547 15 H 0.271871 16 H 0.271851 17 H 0.271851 18 O -1.257655 19 O -1.257603 Sum of APT charges = 0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.002974 2 C -0.002253 3 C 0.135147 4 C 0.135116 5 C -0.002221 6 C 0.002921 10 C -0.608960 11 C -0.608928 14 S 3.461547 18 O -1.257655 19 O -1.257603 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5828 Y= 0.0005 Z= -0.0024 Tot= 5.5828 N-N= 3.409541491926D+02 E-N=-6.097503204241D+02 KE=-3.445634093896D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177936 -1.008004 2 O -1.119349 -1.081504 3 O -1.044684 -0.846539 4 O -1.031761 -0.985979 5 O -0.998162 -1.003174 6 O -0.914643 -0.917609 7 O -0.892809 -0.861526 8 O -0.793115 -0.778431 9 O -0.760585 -0.732014 10 O -0.722765 -0.650954 11 O -0.645356 -0.624187 12 O -0.598442 -0.585365 13 O -0.595733 -0.562532 14 O -0.595342 -0.506955 15 O -0.555595 -0.499053 16 O -0.548543 -0.543554 17 O -0.539021 -0.473656 18 O -0.534139 -0.487111 19 O -0.523542 -0.436737 20 O -0.522514 -0.393917 21 O -0.480347 -0.458382 22 O -0.476085 -0.442095 23 O -0.459290 -0.434140 24 O -0.433019 -0.302704 25 O -0.428151 -0.264088 26 O -0.421117 -0.258109 27 O -0.406538 -0.303772 28 O -0.372866 -0.395687 29 O -0.361016 -0.390395 30 V -0.007555 -0.287263 31 V -0.007474 -0.285219 32 V 0.024106 -0.191580 33 V 0.076912 -0.243510 34 V 0.096679 -0.192250 35 V 0.107095 -0.157916 36 V 0.122462 -0.172029 37 V 0.133574 -0.124001 38 V 0.138760 -0.114756 39 V 0.145593 -0.223725 40 V 0.159392 -0.193455 41 V 0.162817 -0.175692 42 V 0.164756 -0.183425 43 V 0.169605 -0.270394 44 V 0.172264 -0.200691 45 V 0.177250 -0.212059 46 V 0.187926 -0.248184 47 V 0.197846 -0.259583 48 V 0.204108 -0.266040 49 V 0.206689 -0.257920 50 V 0.209457 -0.234427 51 V 0.211512 -0.228981 52 V 0.214944 -0.200660 53 V 0.322238 -0.117596 54 V 0.327326 -0.116751 55 V 0.329621 -0.111701 56 V 0.345371 -0.076468 57 V 0.362065 -0.039392 Total kinetic energy from orbitals=-3.445634093896D+01 Exact polarizability: 112.847 0.001 89.453 0.011 -0.002 42.430 Approx polarizability: 83.514 0.001 79.042 0.011 -0.002 32.954 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 --- -2.7816 -1.1203 -0.1654 -0.0094 0.3848 0.9362 Low frequencies --- 51.5492 127.8669 230.4133 Diagonal vibrational polarizability: 47.8201065 41.0222104 108.8860766 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 -- 51.5492 127.8669 230.4133 Red. masses -- 5.0469 3.8461 3.5028 Frc consts -- 0.0079 0.0370 0.1096 IR Inten -- 7.7766 0.0000 12.2143 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.15 0.00 0.00 -0.16 2 6 0.00 0.00 0.03 0.00 0.00 0.22 0.00 0.00 0.16 3 6 0.00 0.00 -0.11 0.00 0.00 0.04 0.00 0.00 0.20 4 6 0.00 0.00 -0.11 0.00 0.00 -0.04 0.00 0.00 0.20 5 6 0.00 0.00 0.03 0.00 0.00 -0.22 0.00 0.00 0.16 6 6 0.00 0.00 0.17 0.00 0.00 -0.15 0.00 0.00 -0.16 7 1 -0.01 0.14 -0.33 -0.07 0.13 -0.23 -0.15 0.13 -0.19 8 1 0.00 0.00 0.28 0.00 0.00 0.29 0.00 0.00 -0.41 9 1 0.00 0.00 0.03 0.00 0.00 0.39 0.00 0.00 0.27 10 6 0.00 0.00 -0.22 0.00 0.00 -0.12 0.00 0.00 -0.07 11 6 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 -0.07 12 1 0.00 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 0.27 13 1 0.00 0.00 0.28 0.00 0.00 -0.29 0.00 0.00 -0.41 14 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.06 15 1 -0.01 -0.14 -0.33 0.07 0.13 0.23 -0.15 -0.13 -0.19 16 1 0.01 0.14 -0.33 -0.07 -0.13 0.23 0.15 0.13 -0.19 17 1 0.01 -0.14 -0.33 0.07 -0.13 -0.23 0.15 -0.13 -0.19 18 8 -0.23 0.00 0.13 0.00 -0.18 0.00 -0.08 0.00 -0.01 19 8 0.23 0.00 0.13 0.00 0.18 0.00 0.08 0.00 -0.01 4 5 6 A A A Frequencies -- 263.4094 298.7486 299.2870 Red. masses -- 3.2577 10.8246 5.8773 Frc consts -- 0.1332 0.5692 0.3102 IR Inten -- 0.0000 13.1244 20.9363 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.24 0.00 0.00 0.06 -0.16 0.00 2 6 0.00 0.00 -0.02 0.21 -0.03 0.00 0.16 0.04 0.00 3 6 0.00 0.00 0.03 0.17 0.00 0.00 0.02 0.25 0.00 4 6 0.00 0.00 -0.03 0.17 0.01 0.00 -0.03 0.25 0.00 5 6 0.00 0.00 0.02 0.20 0.03 0.00 -0.17 0.04 0.00 6 6 0.00 0.00 0.04 0.23 0.00 0.00 -0.07 -0.16 0.00 7 1 0.03 -0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 8 1 0.00 0.00 -0.09 0.23 0.01 0.00 0.14 -0.28 0.00 9 1 0.00 0.00 -0.03 0.22 -0.03 0.00 0.37 0.04 0.00 10 6 0.00 0.00 0.18 0.08 -0.11 0.00 -0.05 0.16 0.00 11 6 0.00 0.00 -0.18 0.08 0.12 0.00 0.05 0.15 0.00 12 1 0.00 0.00 0.03 0.21 0.03 0.00 -0.38 0.04 0.00 13 1 0.00 0.00 0.09 0.22 -0.02 0.00 -0.14 -0.28 0.00 14 16 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.01 0.00 15 1 -0.03 -0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 16 1 0.03 0.24 -0.38 0.10 0.12 0.00 0.10 0.13 0.00 17 1 -0.03 0.24 0.38 0.10 -0.11 0.00 -0.10 0.13 0.00 18 8 0.00 -0.22 0.00 -0.42 0.00 0.16 0.00 -0.23 0.00 19 8 0.00 0.22 0.00 -0.42 0.00 -0.16 0.00 -0.23 0.00 7 8 9 A A A Frequencies -- 324.9478 404.0072 450.0228 Red. masses -- 2.6820 2.5575 6.7347 Frc consts -- 0.1669 0.2459 0.8036 IR Inten -- 7.9692 14.2663 151.1684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.05 -0.05 0.05 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 -0.17 -0.11 -0.08 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.20 -0.02 -0.18 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.20 0.02 -0.18 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.17 0.11 -0.08 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 0.05 0.05 0.00 7 1 -0.01 -0.30 0.36 -0.13 0.12 -0.12 0.30 0.17 0.00 8 1 0.00 0.00 0.04 0.00 0.00 0.12 -0.11 0.15 0.00 9 1 0.00 0.00 -0.03 0.00 0.00 -0.57 -0.23 -0.08 0.00 10 6 0.00 0.00 0.11 0.00 0.00 0.00 0.09 0.13 0.00 11 6 0.00 0.00 0.11 0.00 0.00 0.00 -0.09 0.13 0.00 12 1 0.00 0.00 -0.03 0.00 0.00 -0.57 0.23 -0.08 0.00 13 1 0.00 0.00 0.04 0.00 0.00 0.12 0.11 0.15 0.00 14 16 0.00 0.00 -0.12 0.00 0.00 -0.01 0.00 0.27 0.00 15 1 -0.01 0.30 0.36 -0.13 -0.12 -0.12 -0.30 0.17 0.00 16 1 0.01 -0.30 0.36 0.13 0.12 -0.12 -0.30 0.17 0.00 17 1 0.01 0.30 0.36 0.13 -0.12 -0.12 0.30 0.17 0.00 18 8 -0.17 0.00 -0.02 -0.02 0.00 -0.01 0.00 -0.23 0.00 19 8 0.17 0.00 -0.02 0.02 0.00 -0.01 0.00 -0.23 0.00 10 11 12 A A A Frequencies -- 454.9721 495.8818 535.1938 Red. masses -- 2.3522 12.6011 6.0898 Frc consts -- 0.2869 1.8256 1.0277 IR Inten -- 0.0001 151.6203 0.4663 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 -0.25 0.00 0.00 0.20 0.17 0.00 2 6 0.00 0.00 -0.09 -0.13 0.16 0.00 0.18 0.10 0.00 3 6 0.00 0.00 -0.13 0.01 0.01 0.00 0.22 -0.05 0.00 4 6 0.00 0.00 0.13 0.01 -0.01 0.00 -0.22 -0.05 0.00 5 6 0.00 0.00 0.09 -0.13 -0.16 0.00 -0.18 0.10 0.00 6 6 0.00 0.00 -0.19 -0.25 0.00 0.00 -0.20 0.17 0.00 7 1 0.10 -0.13 0.13 0.09 0.15 -0.02 0.27 -0.12 0.01 8 1 0.00 0.00 0.56 -0.19 -0.09 0.00 0.28 0.00 0.00 9 1 0.00 0.00 -0.20 -0.14 0.15 0.00 0.04 0.10 0.00 10 6 0.00 0.00 0.00 0.12 0.11 0.00 0.23 -0.11 0.00 11 6 0.00 0.00 0.00 0.12 -0.12 0.00 -0.23 -0.11 0.00 12 1 0.00 0.00 0.20 -0.14 -0.15 0.00 -0.04 0.10 0.00 13 1 0.00 0.00 -0.56 -0.19 0.09 0.00 -0.28 0.00 0.00 14 16 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.01 0.00 15 1 -0.10 -0.13 -0.13 0.09 -0.15 -0.02 -0.27 -0.12 -0.01 16 1 0.10 0.13 -0.13 0.09 -0.15 0.02 -0.27 -0.12 0.01 17 1 -0.10 0.13 0.13 0.09 0.15 0.02 0.28 -0.12 -0.01 18 8 0.00 0.00 0.00 -0.17 0.00 0.36 0.00 -0.06 0.00 19 8 0.00 0.00 0.00 -0.17 0.00 -0.36 0.00 -0.06 0.00 13 14 15 A A A Frequencies -- 586.9508 637.9657 796.5423 Red. masses -- 6.5186 2.5557 1.1838 Frc consts -- 1.3231 0.6129 0.4425 IR Inten -- 22.9927 0.0000 43.7029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.02 0.00 0.00 0.00 0.08 0.00 0.00 0.06 2 6 0.00 0.31 0.00 0.00 0.00 -0.10 0.00 0.00 0.05 3 6 0.18 0.00 0.00 0.00 0.00 0.23 0.00 0.00 -0.02 4 6 0.18 0.00 0.00 0.00 0.00 -0.23 0.00 0.00 -0.02 5 6 0.00 -0.31 0.00 0.00 0.00 0.10 0.00 0.00 0.05 6 6 -0.20 -0.02 0.00 0.00 0.00 -0.08 0.00 0.00 0.06 7 1 0.16 -0.21 0.02 -0.18 0.22 -0.15 0.06 -0.09 0.06 8 1 -0.08 -0.17 0.00 0.00 0.00 0.23 0.00 0.00 -0.56 9 1 -0.01 0.29 0.00 0.00 0.00 -0.41 0.00 0.00 -0.39 10 6 0.11 -0.20 0.00 0.00 0.00 0.06 0.00 0.00 -0.04 11 6 0.11 0.20 0.00 0.00 0.00 -0.06 0.00 0.00 -0.04 12 1 -0.01 -0.29 0.00 0.00 0.00 0.41 0.00 0.00 -0.39 13 1 -0.08 0.17 0.00 0.00 0.00 -0.23 0.00 0.00 -0.56 14 16 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.16 0.21 0.02 0.18 0.22 0.15 0.06 0.09 0.06 16 1 0.16 0.21 -0.02 -0.18 -0.22 0.15 -0.06 -0.09 0.06 17 1 0.16 -0.21 -0.02 0.18 -0.22 -0.15 -0.06 0.09 0.06 18 8 0.01 0.00 -0.09 0.00 -0.01 0.00 0.01 0.00 0.01 19 8 0.01 0.00 0.09 0.00 0.01 0.00 -0.01 0.00 0.01 16 17 18 A A A Frequencies -- 797.9666 824.6003 850.1218 Red. masses -- 4.5344 5.8576 6.3761 Frc consts -- 1.7011 2.3467 2.7150 IR Inten -- 38.4102 11.9722 198.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.28 -0.17 0.00 -0.08 -0.01 0.00 2 6 0.03 0.06 0.00 -0.05 0.24 0.00 -0.05 -0.02 0.00 3 6 0.01 0.01 0.00 0.09 0.05 0.00 0.00 -0.02 0.00 4 6 0.01 -0.01 0.00 -0.09 0.05 0.00 0.00 -0.02 0.00 5 6 0.03 -0.06 0.00 0.05 0.24 0.00 0.05 -0.01 0.00 6 6 -0.03 -0.01 0.00 0.28 -0.17 0.00 0.08 -0.01 0.00 7 1 0.26 0.32 -0.02 0.20 -0.13 0.02 0.25 0.27 -0.03 8 1 0.01 -0.06 0.00 -0.30 -0.08 0.00 -0.13 0.09 0.00 9 1 0.04 0.06 0.00 0.15 0.22 0.00 -0.10 -0.01 0.00 10 6 0.15 0.32 0.00 0.13 -0.14 0.00 0.24 0.30 0.00 11 6 0.15 -0.32 0.00 -0.13 -0.14 0.00 -0.24 0.30 0.00 12 1 0.04 -0.06 0.00 -0.15 0.22 0.00 0.10 -0.01 0.00 13 1 0.01 0.06 0.00 0.30 -0.08 0.00 0.13 0.09 0.00 14 16 -0.12 0.00 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 15 1 0.26 -0.32 -0.02 -0.20 -0.13 -0.02 -0.25 0.27 0.03 16 1 0.26 -0.32 0.02 -0.20 -0.13 0.02 -0.25 0.27 -0.03 17 1 0.26 0.32 0.02 0.20 -0.13 -0.02 0.25 0.27 0.03 18 8 -0.04 0.00 -0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 8 -0.04 0.00 0.07 0.00 -0.02 0.00 0.00 0.02 0.00 19 20 21 A A A Frequencies -- 874.6300 885.0772 900.2089 Red. masses -- 1.4865 2.9393 1.8409 Frc consts -- 0.6700 1.3566 0.8789 IR Inten -- 0.0001 11.8206 61.7427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 0.05 2 6 0.00 0.00 -0.06 0.08 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 -0.06 0.03 0.11 0.00 0.00 0.00 -0.05 4 6 0.00 0.00 0.06 0.03 -0.11 0.00 0.00 0.00 -0.05 5 6 0.00 0.00 0.06 0.08 -0.17 0.00 0.00 0.00 -0.02 6 6 0.00 0.00 0.03 0.06 0.00 0.00 0.00 0.00 0.05 7 1 0.07 0.32 -0.16 -0.37 0.08 -0.03 0.06 0.39 -0.18 8 1 0.00 0.00 0.18 0.13 -0.10 0.00 0.00 0.00 -0.29 9 1 0.00 0.00 0.42 0.26 0.16 0.00 0.00 0.00 0.07 10 6 0.00 0.00 0.12 -0.17 0.08 0.00 0.00 0.00 0.15 11 6 0.00 0.00 -0.12 -0.17 -0.08 0.00 0.00 0.00 0.15 12 1 0.00 0.00 -0.42 0.26 -0.16 0.00 0.00 0.00 0.07 13 1 0.00 0.00 -0.18 0.13 0.10 0.00 0.00 0.00 -0.29 14 16 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.32 0.16 -0.37 -0.08 -0.03 0.06 -0.39 -0.18 16 1 0.06 -0.32 0.16 -0.37 -0.08 0.03 -0.06 0.39 -0.18 17 1 -0.07 -0.32 -0.16 -0.37 0.08 0.03 -0.06 -0.39 -0.18 18 8 0.00 -0.01 0.00 0.00 0.00 0.00 -0.06 0.00 -0.06 19 8 0.00 0.01 0.00 0.00 0.00 0.00 0.06 0.00 -0.06 22 23 24 A A A Frequencies -- 913.2281 956.4741 983.6257 Red. masses -- 1.4438 1.4839 1.6451 Frc consts -- 0.7094 0.7998 0.9378 IR Inten -- 0.0001 1.9733 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.15 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 0.08 3 6 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.01 4 6 0.00 0.00 -0.07 0.00 0.00 0.03 0.00 0.00 0.01 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.00 0.00 -0.08 6 6 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 0.15 7 1 -0.16 -0.21 0.09 -0.17 -0.10 0.03 0.07 0.02 0.00 8 1 0.00 0.00 0.32 0.00 0.00 -0.36 0.00 0.00 0.60 9 1 0.00 0.00 0.47 0.00 0.00 0.52 0.00 0.00 -0.32 10 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.07 0.00 0.00 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.47 0.00 0.00 0.52 0.00 0.00 0.32 13 1 0.00 0.00 -0.32 0.00 0.00 -0.36 0.00 0.00 -0.60 14 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.16 -0.21 -0.09 -0.17 0.10 0.03 -0.07 0.02 0.00 16 1 -0.16 0.21 -0.09 0.17 -0.10 0.03 0.07 -0.02 0.00 17 1 0.16 0.21 0.09 0.17 0.10 0.03 -0.07 -0.02 0.00 18 8 0.00 0.01 0.00 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.00 -0.01 0.00 -0.02 0.00 0.03 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 1028.4768 1036.0546 1052.3937 Red. masses -- 15.5981 1.2136 1.1908 Frc consts -- 9.7210 0.7675 0.7770 IR Inten -- 438.2559 93.1771 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.08 0.04 0.00 0.00 0.00 0.03 0.00 0.00 0.02 3 6 -0.03 -0.05 0.00 0.00 0.00 -0.06 0.00 0.00 -0.08 4 6 -0.03 0.05 0.00 0.00 0.00 -0.06 0.00 0.00 0.08 5 6 0.08 -0.04 0.00 0.00 0.00 0.03 0.00 0.00 -0.02 6 6 -0.01 -0.06 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.12 -0.07 0.05 -0.48 0.00 -0.05 -0.49 -0.02 -0.04 8 1 0.10 -0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 9 1 -0.03 0.04 0.00 0.00 0.00 -0.16 0.00 0.00 -0.08 10 6 -0.03 0.03 0.00 0.00 0.00 0.04 0.00 0.00 0.04 11 6 -0.03 -0.03 0.00 0.00 0.00 0.04 0.00 0.00 -0.04 12 1 -0.03 -0.04 0.00 0.00 0.00 -0.16 0.00 0.00 0.08 13 1 0.10 0.14 0.00 0.00 0.00 0.02 0.00 0.00 0.00 14 16 -0.35 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 15 1 0.12 0.07 0.05 -0.48 0.00 -0.05 0.49 -0.02 0.04 16 1 0.11 0.07 -0.05 0.48 0.00 -0.05 -0.49 0.02 0.04 17 1 0.11 -0.07 -0.05 0.48 0.00 -0.05 0.49 0.02 -0.04 18 8 0.32 0.00 0.50 0.02 0.00 0.03 0.00 0.00 0.00 19 8 0.32 0.00 -0.50 -0.02 0.00 0.03 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1076.2306 1136.9263 1146.4542 Red. masses -- 3.4479 1.4862 1.5242 Frc consts -- 2.3530 1.1318 1.1803 IR Inten -- 76.9644 16.5143 7.7187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.18 0.00 -0.10 -0.05 0.00 -0.01 0.03 0.00 2 6 0.18 0.01 0.00 0.06 -0.07 0.00 0.01 -0.10 0.00 3 6 -0.06 -0.18 0.00 -0.02 -0.01 0.00 -0.02 0.09 0.00 4 6 -0.06 0.18 0.00 -0.02 0.01 0.00 0.02 0.09 0.00 5 6 0.18 -0.01 0.00 0.06 0.07 0.00 -0.01 -0.10 0.00 6 6 -0.06 -0.18 0.00 -0.10 0.05 0.00 0.01 0.03 0.00 7 1 0.00 0.03 -0.01 0.03 0.01 -0.01 0.08 -0.08 0.05 8 1 0.23 -0.31 0.00 0.11 -0.40 0.00 -0.27 0.48 0.00 9 1 -0.49 0.02 0.00 0.55 -0.07 0.00 0.37 -0.09 0.00 10 6 -0.07 0.01 0.00 0.00 -0.01 0.00 0.05 -0.04 0.00 11 6 -0.07 -0.01 0.00 0.00 0.01 0.00 -0.05 -0.04 0.00 12 1 -0.49 -0.02 0.00 0.55 0.07 0.00 -0.37 -0.09 0.00 13 1 0.23 0.31 0.00 0.11 0.40 0.00 0.27 0.48 0.00 14 16 0.04 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 15 1 0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.08 -0.08 -0.05 16 1 0.00 -0.03 0.01 0.03 -0.01 0.01 -0.08 -0.08 0.05 17 1 0.00 0.03 0.01 0.03 0.01 0.01 0.08 -0.08 -0.05 18 8 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1185.7164 1204.2188 1209.1084 Red. masses -- 6.3954 1.1303 1.1623 Frc consts -- 5.2976 0.9657 1.0011 IR Inten -- 627.7834 130.9556 29.7950 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 7 1 -0.33 -0.26 0.09 0.18 0.35 -0.26 0.19 0.34 -0.26 8 1 0.00 0.00 0.00 0.02 -0.02 0.00 -0.07 0.16 0.00 9 1 0.00 0.00 0.01 0.24 0.01 0.00 0.11 0.01 0.00 10 6 0.00 0.00 -0.07 -0.04 -0.06 0.00 -0.05 -0.06 0.00 11 6 0.00 0.00 -0.07 0.04 -0.06 0.00 -0.05 0.06 0.00 12 1 0.00 0.00 0.01 -0.24 0.01 0.00 0.12 -0.01 0.00 13 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.07 -0.15 0.00 14 16 0.00 0.00 0.30 0.00 -0.01 0.00 0.00 0.00 0.00 15 1 -0.33 0.26 0.09 -0.18 0.34 0.26 0.19 -0.35 -0.27 16 1 0.33 -0.26 0.09 -0.18 0.34 -0.26 0.19 -0.35 0.27 17 1 0.33 0.26 0.09 0.18 0.35 0.26 0.19 0.34 0.26 18 8 -0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.14 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1219.2328 1232.4195 1246.4856 Red. masses -- 1.1974 1.2288 1.3707 Frc consts -- 1.0488 1.0996 1.2548 IR Inten -- 55.6578 119.7685 291.7512 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.02 0.05 0.00 0.06 -0.02 0.00 2 6 -0.03 0.00 0.00 0.05 0.02 0.00 -0.05 0.04 0.00 3 6 -0.07 0.03 0.00 -0.02 -0.03 0.00 -0.03 0.03 0.00 4 6 0.07 0.03 0.00 -0.02 0.03 0.00 -0.03 -0.03 0.00 5 6 0.03 0.00 0.00 0.05 -0.02 0.00 -0.05 -0.04 0.00 6 6 -0.02 0.01 0.00 -0.02 -0.05 0.00 0.06 0.02 0.00 7 1 0.40 -0.14 0.18 0.14 -0.16 0.16 0.39 -0.09 0.15 8 1 0.15 -0.22 0.00 -0.25 0.44 0.00 0.21 -0.26 0.00 9 1 0.05 0.00 0.00 0.31 0.02 0.00 -0.05 0.04 0.00 10 6 -0.04 0.00 0.00 -0.04 0.03 0.00 -0.08 0.00 0.00 11 6 0.04 0.00 0.00 -0.04 -0.03 0.00 -0.08 0.00 0.00 12 1 -0.05 0.00 0.00 0.31 -0.02 0.00 -0.05 -0.04 0.00 13 1 -0.15 -0.22 0.00 -0.25 -0.44 0.00 0.21 0.27 0.00 14 16 0.00 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.00 15 1 -0.39 -0.14 -0.18 0.14 0.16 0.16 0.39 0.09 0.15 16 1 -0.39 -0.14 0.18 0.14 0.16 -0.16 0.39 0.09 -0.15 17 1 0.40 -0.14 -0.18 0.14 -0.16 -0.16 0.39 -0.09 -0.15 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 37 38 39 A A A Frequencies -- 1256.0938 1288.6372 1374.3195 Red. masses -- 1.9385 1.5779 3.9677 Frc consts -- 1.8020 1.5438 4.4153 IR Inten -- 51.9067 0.2396 58.2121 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.05 0.00 -0.11 -0.17 0.00 2 6 0.02 0.05 0.00 -0.07 -0.01 0.00 0.09 -0.10 0.00 3 6 0.06 -0.14 0.00 -0.07 0.00 0.00 0.22 0.00 0.00 4 6 -0.06 -0.14 0.00 0.07 0.00 0.00 0.22 0.00 0.00 5 6 -0.02 0.05 0.00 0.07 -0.01 0.00 0.09 0.10 0.00 6 6 0.01 0.01 0.00 0.01 0.05 0.00 -0.11 0.17 0.00 7 1 -0.03 -0.11 0.13 -0.22 -0.04 -0.02 0.15 0.04 0.04 8 1 -0.06 0.11 0.00 0.24 -0.38 0.00 -0.25 0.10 0.00 9 1 0.62 0.04 0.00 0.42 -0.01 0.00 -0.48 -0.09 0.00 10 6 -0.09 0.08 0.00 0.11 -0.02 0.00 -0.16 0.05 0.00 11 6 0.09 0.08 0.00 -0.11 -0.02 0.00 -0.16 -0.05 0.00 12 1 -0.62 0.04 0.00 -0.42 -0.01 0.00 -0.48 0.09 0.00 13 1 0.06 0.11 0.00 -0.24 -0.38 0.00 -0.25 -0.10 0.00 14 16 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.03 -0.11 -0.13 0.22 -0.04 0.02 0.15 -0.04 0.04 16 1 0.03 -0.11 0.13 0.22 -0.04 -0.02 0.15 -0.04 -0.04 17 1 -0.03 -0.11 -0.13 -0.22 -0.04 0.02 0.15 0.04 -0.04 18 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 19 8 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 1498.4172 1519.2300 1641.9931 Red. masses -- 5.1525 5.5943 10.3492 Frc consts -- 6.8161 7.6076 16.4400 IR Inten -- 6.2139 78.4083 0.7369 Atom AN X Y Z X Y Z X Y Z 1 6 0.25 -0.17 0.00 -0.06 -0.07 0.00 -0.11 0.45 0.00 2 6 -0.07 0.19 0.00 0.23 0.01 0.00 -0.08 -0.21 0.00 3 6 -0.21 -0.07 0.00 -0.22 0.29 0.00 0.21 0.34 0.00 4 6 0.21 -0.07 0.00 -0.22 -0.29 0.00 0.21 -0.34 0.00 5 6 0.07 0.19 0.00 0.23 -0.01 0.00 -0.07 0.21 0.00 6 6 -0.25 -0.17 0.00 -0.06 0.07 0.00 -0.11 -0.45 0.00 7 1 -0.05 -0.03 0.01 0.13 -0.02 0.02 0.09 0.02 0.02 8 1 -0.17 0.50 0.00 -0.16 0.14 0.00 0.15 -0.11 0.00 9 1 0.01 0.16 0.00 -0.46 0.03 0.00 0.08 -0.12 0.00 10 6 0.08 -0.01 0.00 0.08 -0.07 0.00 -0.05 0.00 0.00 11 6 -0.08 -0.01 0.00 0.08 0.07 0.00 -0.05 0.00 0.00 12 1 -0.01 0.16 0.00 -0.46 -0.03 0.00 0.08 0.12 0.00 13 1 0.17 0.50 0.00 -0.16 -0.14 0.00 0.15 0.11 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.05 -0.03 -0.01 0.13 0.02 0.02 0.09 -0.02 0.02 16 1 0.05 -0.03 0.01 0.13 0.02 -0.02 0.09 -0.02 -0.02 17 1 -0.05 -0.03 -0.01 0.13 -0.02 -0.02 0.09 0.02 -0.02 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 43 44 45 A A A Frequencies -- 1659.9808 2657.7866 2659.0910 Red. masses -- 11.3503 1.0841 1.0853 Frc consts -- 18.4274 4.5117 4.5215 IR Inten -- 2.6583 0.0996 326.1654 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.39 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.39 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.49 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.21 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 0.02 -0.03 -0.07 0.33 0.38 -0.07 0.31 0.37 8 1 0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.05 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 -0.06 11 6 0.05 0.01 0.00 0.00 0.00 0.06 0.00 0.00 -0.06 12 1 -0.14 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.02 0.03 0.07 0.32 -0.37 -0.07 -0.33 0.38 16 1 -0.03 0.02 -0.03 -0.07 -0.31 -0.37 0.07 0.32 0.38 17 1 0.03 0.02 0.03 0.07 -0.33 0.38 0.07 -0.31 0.37 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 46 47 48 A A A Frequencies -- 2740.0540 2745.4155 2747.1999 Red. masses -- 1.0499 1.0531 1.0691 Frc consts -- 4.6440 4.6769 4.7538 IR Inten -- 266.7087 24.2536 4.2396 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 0.04 0.03 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 3 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 7 1 0.06 -0.29 -0.38 -0.06 0.29 0.38 -0.01 0.05 0.07 8 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 -0.55 -0.32 0.00 9 1 0.00 0.13 0.00 0.00 -0.18 0.00 0.00 0.28 0.00 10 6 -0.01 0.04 0.00 0.01 -0.04 0.00 0.00 -0.01 0.00 11 6 0.01 0.04 0.00 0.01 0.04 0.00 0.00 -0.01 0.00 12 1 0.00 0.13 0.00 0.00 0.18 0.00 0.00 0.28 0.00 13 1 0.06 -0.03 0.00 -0.02 0.01 0.00 0.55 -0.32 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 -0.29 0.39 -0.06 -0.29 0.38 0.01 0.05 -0.06 16 1 -0.06 -0.29 -0.39 -0.06 -0.29 -0.38 0.01 0.05 0.06 17 1 0.06 -0.29 0.38 -0.06 0.29 -0.38 -0.01 0.05 -0.07 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 -- 2753.8396 2758.3176 2767.5613 Red. masses -- 1.0700 1.0722 1.0783 Frc consts -- 4.7811 4.8065 4.8661 IR Inten -- 88.7804 330.9525 81.4814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 -0.02 -0.01 0.00 -0.03 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 6 6 -0.04 0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 7 1 0.01 -0.05 -0.06 -0.01 0.04 0.05 -0.01 0.06 0.08 8 1 0.45 0.26 0.00 0.25 0.15 0.00 0.41 0.24 0.00 9 1 0.00 -0.46 0.00 0.00 0.63 0.00 0.00 0.50 0.00 10 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 11 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 12 1 0.00 0.46 0.00 0.00 0.64 0.00 0.00 -0.50 0.00 13 1 0.45 -0.26 0.00 -0.25 0.14 0.00 0.41 -0.24 0.00 14 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.05 -0.06 0.01 0.04 -0.05 -0.01 -0.06 0.08 16 1 0.01 0.05 0.06 0.01 0.04 0.05 -0.01 -0.06 -0.08 17 1 0.01 -0.05 0.06 -0.01 0.04 -0.05 -0.01 0.06 -0.08 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 -- 714.027682670.364093007.96241 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00002 Z -0.00001 -0.00002 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12130 0.03244 0.02879 Rotational constants (GHZ): 2.52755 0.67584 0.59999 Zero-point vibrational energy 357595.8 (Joules/Mol) 85.46744 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.17 183.97 331.51 378.99 429.83 (Kelvin) 430.61 467.53 581.28 647.48 654.60 713.46 770.02 844.49 917.89 1146.05 1148.09 1186.41 1223.13 1258.40 1273.43 1295.20 1313.93 1376.15 1415.22 1479.75 1490.65 1514.16 1548.45 1635.78 1649.49 1705.98 1732.60 1739.64 1754.20 1773.17 1793.41 1807.24 1854.06 1977.34 2155.89 2185.83 2362.46 2388.34 3823.96 3825.83 3942.32 3950.04 3952.60 3962.16 3968.60 3981.90 Zero-point correction= 0.136201 (Hartree/Particle) Thermal correction to Energy= 0.145233 Thermal correction to Enthalpy= 0.146177 Thermal correction to Gibbs Free Energy= 0.101643 Sum of electronic and zero-point Energies= 0.034556 Sum of electronic and thermal Energies= 0.043588 Sum of electronic and thermal Enthalpies= 0.044532 Sum of electronic and thermal Free Energies= -0.000002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.135 35.996 93.731 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.129 Vibrational 89.358 30.034 22.337 Vibration 1 0.596 1.977 4.757 Vibration 2 0.611 1.925 2.978 Vibration 3 0.652 1.795 1.876 Vibration 4 0.670 1.740 1.639 Vibration 5 0.692 1.676 1.424 Vibration 6 0.692 1.675 1.421 Vibration 7 0.709 1.626 1.285 Vibration 8 0.769 1.461 0.948 Vibration 9 0.809 1.361 0.796 Vibration 10 0.813 1.350 0.781 Vibration 11 0.851 1.259 0.669 Vibration 12 0.890 1.172 0.576 Vibration 13 0.944 1.060 0.473 Q Log10(Q) Ln(Q) Total Bot 0.176856D-46 -46.752379 -107.651331 Total V=0 0.786351D+16 15.895617 36.601010 Vib (Bot) 0.240980D-60 -60.618019 -139.578146 Vib (Bot) 1 0.400959D+01 0.603100 1.388690 Vib (Bot) 2 0.159520D+01 0.202816 0.467000 Vib (Bot) 3 0.854650D+00 -0.068212 -0.157063 Vib (Bot) 4 0.736133D+00 -0.133044 -0.306345 Vib (Bot) 5 0.637026D+00 -0.195843 -0.450945 Vib (Bot) 6 0.635688D+00 -0.196756 -0.453048 Vib (Bot) 7 0.576780D+00 -0.238989 -0.550294 Vib (Bot) 8 0.439874D+00 -0.356672 -0.821268 Vib (Bot) 9 0.381057D+00 -0.419011 -0.964807 Vib (Bot) 10 0.375393D+00 -0.425514 -0.979781 Vib (Bot) 11 0.332646D+00 -0.478018 -1.100678 Vib (Bot) 12 0.297377D+00 -0.526693 -1.212756 Vib (Bot) 13 0.257807D+00 -0.588705 -1.355544 Vib (V=0) 0.107146D+03 2.029977 4.674195 Vib (V=0) 1 0.454065D+01 0.657118 1.513070 Vib (V=0) 2 0.217173D+01 0.336805 0.775523 Vib (V=0) 3 0.149017D+01 0.173234 0.398887 Vib (V=0) 4 0.138988D+01 0.142978 0.329219 Vib (V=0) 5 0.130982D+01 0.117210 0.269887 Vib (V=0) 6 0.130876D+01 0.116861 0.269083 Vib (V=0) 7 0.126333D+01 0.101517 0.233753 Vib (V=0) 8 0.116595D+01 0.066680 0.153536 Vib (V=0) 9 0.112865D+01 0.052560 0.121025 Vib (V=0) 10 0.112524D+01 0.051244 0.117993 Vib (V=0) 11 0.110054D+01 0.041607 0.095805 Vib (V=0) 12 0.108175D+01 0.034127 0.078580 Vib (V=0) 13 0.106255D+01 0.026350 0.060673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.857285D+06 5.933125 13.661526 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003233 0.000017981 -0.000000116 2 6 -0.000019299 0.000019650 0.000007969 3 6 0.000013948 -0.000024326 -0.000008717 4 6 0.000001233 -0.000012469 -0.000007600 5 6 -0.000006895 0.000001687 0.000011008 6 6 0.000013940 -0.000019936 -0.000000444 7 1 0.000007261 0.000021698 -0.000008493 8 1 -0.000001279 0.000000825 -0.000000155 9 1 -0.000000628 0.000000547 -0.000003136 10 6 -0.000027926 -0.000028437 0.000005442 11 6 0.000018990 0.000035038 -0.000007981 12 1 0.000004158 0.000006043 -0.000000985 13 1 -0.000001746 0.000001445 -0.000001690 14 16 -0.000026153 -0.000018491 -0.000042486 15 1 0.000004494 -0.000005233 0.000012922 16 1 0.000002601 0.000002104 -0.000002563 17 1 0.000011887 0.000014644 0.000009274 18 8 -0.000007364 -0.000002662 0.000028883 19 8 0.000009544 -0.000010107 0.000008868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042486 RMS 0.000014272 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038882 RMS 0.000007036 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 --- 0.00103 0.00530 0.01154 0.01230 0.01311 Eigenvalues --- 0.01596 0.02133 0.02618 0.02738 0.02784 Eigenvalues --- 0.03020 0.03130 0.03165 0.03191 0.05143 Eigenvalues --- 0.05982 0.06201 0.06599 0.07698 0.07738 Eigenvalues --- 0.08942 0.09143 0.10737 0.10892 0.10960 Eigenvalues --- 0.10968 0.14917 0.15377 0.15467 0.16230 Eigenvalues --- 0.16737 0.21594 0.22427 0.24284 0.25032 Eigenvalues --- 0.25133 0.26294 0.26405 0.27467 0.28071 Eigenvalues --- 0.28309 0.28532 0.36961 0.39098 0.46346 Eigenvalues --- 0.46740 0.51637 0.52346 0.53740 0.54465 Eigenvalues --- 0.68758 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029065 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65000 0.00001 0.00000 0.00004 0.00004 2.65004 R2 2.63773 -0.00002 0.00000 -0.00006 -0.00006 2.63767 R3 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R4 2.63286 -0.00002 0.00000 -0.00006 -0.00006 2.63280 R5 2.05682 0.00000 0.00000 0.00001 0.00001 2.05683 R6 2.68185 0.00000 0.00000 0.00002 0.00002 2.68187 R7 2.81670 0.00000 0.00000 0.00004 0.00004 2.81674 R8 2.63281 0.00001 0.00000 -0.00001 -0.00001 2.63280 R9 2.81673 0.00000 0.00000 0.00000 0.00000 2.81674 R10 2.64999 0.00001 0.00000 0.00004 0.00004 2.65004 R11 2.05681 0.00001 0.00000 0.00002 0.00002 2.05683 R12 2.05871 0.00000 0.00000 0.00000 0.00000 2.05870 R13 2.09750 -0.00001 0.00000 -0.00003 -0.00003 2.09747 R14 3.36278 -0.00001 0.00000 0.00000 0.00000 3.36278 R15 2.09749 0.00000 0.00000 -0.00002 -0.00002 2.09747 R16 3.36262 0.00004 0.00000 0.00017 0.00017 3.36278 R17 2.09754 -0.00001 0.00000 -0.00007 -0.00007 2.09747 R18 2.09748 0.00000 0.00000 -0.00001 -0.00001 2.09747 R19 2.73333 0.00003 0.00000 0.00005 0.00005 2.73338 R20 2.73342 -0.00001 0.00000 -0.00004 -0.00004 2.73338 A1 2.10257 0.00000 0.00000 0.00000 0.00000 2.10257 A2 2.08636 0.00000 0.00000 -0.00002 -0.00002 2.08634 A3 2.09426 0.00000 0.00000 0.00002 0.00002 2.09428 A4 2.08388 0.00001 0.00000 0.00004 0.00004 2.08393 A5 2.09771 0.00000 0.00000 -0.00004 -0.00004 2.09768 A6 2.10159 -0.00001 0.00000 -0.00001 -0.00001 2.10158 A7 2.09674 -0.00001 0.00000 -0.00005 -0.00005 2.09669 A8 2.17192 0.00001 0.00000 0.00004 0.00004 2.17197 A9 2.01452 0.00000 0.00000 0.00000 0.00000 2.01453 A10 2.09667 0.00000 0.00000 0.00002 0.00002 2.09669 A11 2.01450 0.00000 0.00000 0.00002 0.00002 2.01453 A12 2.17201 0.00000 0.00000 -0.00004 -0.00004 2.17197 A13 2.08392 0.00000 0.00000 0.00001 0.00001 2.08393 A14 2.10154 0.00000 0.00000 0.00004 0.00004 2.10158 A15 2.09773 0.00000 0.00000 -0.00005 -0.00005 2.09768 A16 2.10260 -0.00001 0.00000 -0.00003 -0.00003 2.10257 A17 2.09422 0.00001 0.00000 0.00005 0.00005 2.09428 A18 2.08636 0.00000 0.00000 -0.00003 -0.00003 2.08634 A19 1.94746 -0.00001 0.00000 -0.00014 -0.00014 1.94732 A20 1.83706 0.00001 0.00000 0.00002 0.00002 1.83707 A21 1.94749 -0.00001 0.00000 -0.00017 -0.00017 1.94732 A22 1.95951 -0.00001 0.00000 -0.00012 -0.00012 1.95940 A23 1.81635 0.00001 0.00000 0.00039 0.00039 1.81673 A24 1.95939 0.00000 0.00000 0.00001 0.00001 1.95940 A25 1.83710 0.00000 0.00000 -0.00003 -0.00003 1.83707 A26 1.94731 0.00000 0.00000 0.00000 0.00000 1.94732 A27 1.94732 0.00000 0.00000 0.00000 0.00000 1.94732 A28 1.95935 0.00001 0.00000 0.00005 0.00005 1.95940 A29 1.95940 0.00000 0.00000 -0.00001 -0.00001 1.95940 A30 1.81675 0.00000 0.00000 -0.00002 -0.00002 1.81673 A31 1.72159 -0.00001 0.00000 -0.00001 -0.00001 1.72158 A32 1.90868 0.00000 0.00000 -0.00001 -0.00001 1.90867 A33 1.90875 -0.00001 0.00000 -0.00008 -0.00008 1.90867 A34 1.90874 0.00000 0.00000 -0.00006 -0.00006 1.90867 A35 1.90860 0.00001 0.00000 0.00007 0.00007 1.90867 A36 2.07455 0.00000 0.00000 0.00008 0.00008 2.07463 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D4 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D5 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14143 0.00000 0.00000 0.00017 0.00017 3.14159 D11 3.14152 0.00000 0.00000 0.00007 0.00007 -3.14159 D12 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D13 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D14 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D15 -3.14135 0.00000 0.00000 -0.00025 -0.00025 -3.14159 D16 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D17 -1.01145 -0.00001 0.00000 -0.00056 -0.00056 -1.01201 D18 -3.14125 0.00000 0.00000 -0.00034 -0.00034 -3.14159 D19 1.01228 0.00000 0.00000 -0.00027 -0.00027 1.01201 D20 2.12999 0.00000 0.00000 -0.00040 -0.00040 2.12959 D21 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D22 -2.12948 0.00000 0.00000 -0.00011 -0.00011 -2.12959 D23 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D24 3.14153 0.00000 0.00000 0.00006 0.00006 3.14159 D25 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D26 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D27 -0.00038 0.00000 0.00000 0.00038 0.00038 0.00000 D28 -2.12992 0.00000 0.00000 0.00034 0.00034 -2.12959 D29 2.12923 0.00000 0.00000 0.00035 0.00035 2.12959 D30 3.14109 0.00000 0.00000 0.00050 0.00050 3.14159 D31 1.01155 0.00000 0.00000 0.00045 0.00045 1.01201 D32 -1.01248 0.00000 0.00000 0.00047 0.00047 -1.01201 D33 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D34 -3.14150 0.00000 0.00000 -0.00009 -0.00009 3.14159 D35 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D36 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D37 -0.00036 0.00000 0.00000 0.00036 0.00036 0.00000 D38 -1.99233 0.00000 0.00000 0.00044 0.00044 -1.99189 D39 1.99149 0.00000 0.00000 0.00041 0.00041 1.99189 D40 -2.12234 0.00000 0.00000 0.00059 0.00059 -2.12175 D41 2.16887 0.00001 0.00000 0.00067 0.00067 2.16954 D42 -0.13049 0.00001 0.00000 0.00064 0.00064 -0.12985 D43 2.12158 -0.00001 0.00000 0.00017 0.00017 2.12175 D44 0.12960 -0.00001 0.00000 0.00025 0.00025 0.12985 D45 -2.16976 0.00000 0.00000 0.00022 0.00022 -2.16954 D46 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D47 1.99236 -0.00001 0.00000 -0.00046 -0.00046 1.99189 D48 -1.99154 0.00001 0.00000 -0.00036 -0.00036 -1.99189 D49 2.12216 0.00000 0.00000 -0.00041 -0.00041 2.12175 D50 -2.16910 -0.00001 0.00000 -0.00045 -0.00045 -2.16954 D51 0.13019 0.00001 0.00000 -0.00034 -0.00034 0.12985 D52 -2.12134 0.00000 0.00000 -0.00040 -0.00040 -2.12175 D53 -0.12941 0.00000 0.00000 -0.00044 -0.00044 -0.12985 D54 2.16988 0.00001 0.00000 -0.00033 -0.00033 2.16954 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001078 0.001800 YES RMS Displacement 0.000291 0.001200 YES Predicted change in Energy=-2.436154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4023 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3958 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0894 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3933 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0884 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4192 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4905 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3932 -DE/DX = 0.0 ! ! R9 R(4,11) 1.4906 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4023 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0884 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0894 -DE/DX = 0.0 ! ! R13 R(7,10) 1.1099 -DE/DX = 0.0 ! ! R14 R(10,14) 1.7795 -DE/DX = 0.0 ! ! R15 R(10,17) 1.1099 -DE/DX = 0.0 ! ! R16 R(11,14) 1.7794 -DE/DX = 0.0 ! ! R17 R(11,15) 1.11 -DE/DX = 0.0 ! ! R18 R(11,16) 1.1099 -DE/DX = 0.0 ! ! R19 R(14,18) 1.4464 -DE/DX = 0.0 ! ! R20 R(14,19) 1.4465 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4682 -DE/DX = 0.0 ! ! A2 A(2,1,8) 119.5397 -DE/DX = 0.0 ! ! A3 A(6,1,8) 119.992 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.3975 -DE/DX = 0.0 ! ! A5 A(1,2,9) 120.1901 -DE/DX = 0.0 ! ! A6 A(3,2,9) 120.4123 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.1341 -DE/DX = 0.0 ! ! A8 A(2,3,10) 124.4421 -DE/DX = 0.0 ! ! A9 A(4,3,10) 115.4238 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1305 -DE/DX = 0.0 ! ! A11 A(3,4,11) 115.4225 -DE/DX = 0.0 ! ! A12 A(5,4,11) 124.447 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.3997 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.4095 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.1909 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.4699 -DE/DX = 0.0 ! ! A17 A(1,6,13) 119.9902 -DE/DX = 0.0 ! ! A18 A(5,6,13) 119.5399 -DE/DX = 0.0 ! ! A19 A(3,10,7) 111.5814 -DE/DX = 0.0 ! ! A20 A(3,10,14) 105.2557 -DE/DX = 0.0 ! ! A21 A(3,10,17) 111.5827 -DE/DX = 0.0 ! ! A22 A(7,10,14) 112.2719 -DE/DX = 0.0 ! ! A23 A(7,10,17) 104.069 -DE/DX = 0.0 ! ! A24 A(14,10,17) 112.2646 -DE/DX = 0.0 ! ! A25 A(4,11,14) 105.2581 -DE/DX = 0.0 ! ! A26 A(4,11,15) 111.5729 -DE/DX = 0.0 ! ! A27 A(4,11,16) 111.5732 -DE/DX = 0.0 ! ! A28 A(14,11,15) 112.2623 -DE/DX = 0.0 ! ! A29 A(14,11,16) 112.2656 -DE/DX = 0.0 ! ! A30 A(15,11,16) 104.0922 -DE/DX = 0.0 ! ! A31 A(10,14,11) 98.6399 -DE/DX = 0.0 ! ! A32 A(10,14,18) 109.3595 -DE/DX = 0.0 ! ! A33 A(10,14,19) 109.3632 -DE/DX = 0.0 ! ! A34 A(11,14,18) 109.3625 -DE/DX = 0.0 ! ! A35 A(11,14,19) 109.3547 -DE/DX = 0.0 ! ! A36 A(18,14,19) 118.863 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9989 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -180.0023 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0008 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 180.0 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.0008 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.9904 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -180.0042 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.0137 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0054 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.999 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.9858 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.0078 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -57.9516 -DE/DX = 0.0 ! ! D18 D(2,3,10,14) -179.9803 -DE/DX = 0.0 ! ! D19 D(2,3,10,17) 57.9992 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 122.0393 -DE/DX = 0.0 ! ! D21 D(4,3,10,14) 0.0105 -DE/DX = 0.0 ! ! D22 D(4,3,10,17) -122.01 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.0077 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.9966 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -180.0007 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 0.0036 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) -0.0219 -DE/DX = 0.0 ! ! D28 D(3,4,11,15) -122.0356 -DE/DX = 0.0 ! ! D29 D(3,4,11,16) 121.996 -DE/DX = 0.0 ! ! D30 D(5,4,11,14) 179.9714 -DE/DX = 0.0 ! ! D31 D(5,4,11,15) 57.9577 -DE/DX = 0.0 ! ! D32 D(5,4,11,16) -58.0106 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) 0.0046 -DE/DX = 0.0 ! ! D34 D(4,5,6,13) 180.0054 -DE/DX = 0.0 ! ! D35 D(12,5,6,1) -179.9996 -DE/DX = 0.0 ! ! D36 D(12,5,6,13) 0.0012 -DE/DX = 0.0 ! ! D37 D(3,10,14,11) -0.0205 -DE/DX = 0.0 ! ! D38 D(3,10,14,18) -114.1523 -DE/DX = 0.0 ! ! D39 D(3,10,14,19) 114.1038 -DE/DX = 0.0 ! ! D40 D(7,10,14,11) -121.601 -DE/DX = 0.0 ! ! D41 D(7,10,14,18) 124.2673 -DE/DX = 0.0 ! ! D42 D(7,10,14,19) -7.4767 -DE/DX = 0.0 ! ! D43 D(17,10,14,11) 121.5574 -DE/DX = 0.0 ! ! D44 D(17,10,14,18) 7.4256 -DE/DX = 0.0 ! ! D45 D(17,10,14,19) -124.3183 -DE/DX = 0.0 ! ! D46 D(4,11,14,10) 0.0244 -DE/DX = 0.0 ! ! D47 D(4,11,14,18) 114.1538 -DE/DX = 0.0 ! ! D48 D(4,11,14,19) -114.1066 -DE/DX = 0.0 ! ! D49 D(15,11,14,10) 121.5906 -DE/DX = 0.0 ! ! D50 D(15,11,14,18) -124.2801 -DE/DX = 0.0 ! ! D51 D(15,11,14,19) 7.4595 -DE/DX = 0.0 ! ! D52 D(16,11,14,10) -121.5441 -DE/DX = 0.0 ! ! D53 D(16,11,14,18) -7.4147 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Nov 7 23:46:54 2017.