Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13276. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 24-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring \chelproductopt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.31073 0.76271 0. O -1.0964 1.07192 0.0001 O 0.69832 -0.6233 -0.00107 C 1.24975 1.76587 -1.21851 C 2.65893 1.43912 -0.74889 C 2.65877 1.43788 0.75048 C 1.24949 1.7639 1.22033 C 0.9231 3.13564 0.6775 C 0.92323 3.13673 -0.67354 H 1.05854 1.61343 -2.28584 H 1.05806 1.60974 2.28737 H 0.71738 3.95719 1.34199 H 0.71765 3.95935 -1.33674 C 3.69561 1.2005 -1.54787 H 3.63152 1.21555 -2.6268 H 4.6867 0.96684 -1.18326 C 3.69526 1.19788 1.54928 H 4.68641 0.96476 1.18451 H 3.63093 1.21113 2.62823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 estimate D2E/DX2 ! ! R2 R(1,3) 1.4392 estimate D2E/DX2 ! ! R3 R(1,4) 1.8365 estimate D2E/DX2 ! ! R4 R(1,7) 1.8365 estimate D2E/DX2 ! ! R5 R(4,5) 1.5209 estimate D2E/DX2 ! ! R6 R(4,9) 1.5109 estimate D2E/DX2 ! ! R7 R(4,10) 1.095 estimate D2E/DX2 ! ! R8 R(5,6) 1.4994 estimate D2E/DX2 ! ! R9 R(5,14) 1.3304 estimate D2E/DX2 ! ! R10 R(6,7) 1.5209 estimate D2E/DX2 ! ! R11 R(6,17) 1.3304 estimate D2E/DX2 ! ! R12 R(7,8) 1.5109 estimate D2E/DX2 ! ! R13 R(7,11) 1.095 estimate D2E/DX2 ! ! R14 R(8,9) 1.351 estimate D2E/DX2 ! ! R15 R(8,12) 1.0765 estimate D2E/DX2 ! ! R16 R(9,13) 1.0765 estimate D2E/DX2 ! ! R17 R(14,15) 1.0809 estimate D2E/DX2 ! ! R18 R(14,16) 1.0816 estimate D2E/DX2 ! ! R19 R(17,18) 1.0816 estimate D2E/DX2 ! ! R20 R(17,19) 1.0809 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0166 estimate D2E/DX2 ! ! A2 A(2,1,4) 112.4697 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.4698 estimate D2E/DX2 ! ! A4 A(3,1,4) 112.821 estimate D2E/DX2 ! ! A5 A(3,1,7) 112.8207 estimate D2E/DX2 ! ! A6 A(4,1,7) 83.2083 estimate D2E/DX2 ! ! A7 A(1,4,5) 98.715 estimate D2E/DX2 ! ! A8 A(1,4,9) 98.383 estimate D2E/DX2 ! ! A9 A(1,4,10) 118.7769 estimate D2E/DX2 ! ! A10 A(5,4,9) 106.486 estimate D2E/DX2 ! ! A11 A(5,4,10) 115.6496 estimate D2E/DX2 ! ! A12 A(9,4,10) 116.114 estimate D2E/DX2 ! ! A13 A(4,5,6) 107.9903 estimate D2E/DX2 ! ! A14 A(4,5,14) 125.105 estimate D2E/DX2 ! ! A15 A(6,5,14) 126.9046 estimate D2E/DX2 ! ! A16 A(5,6,7) 107.9903 estimate D2E/DX2 ! ! A17 A(5,6,17) 126.9045 estimate D2E/DX2 ! ! A18 A(7,6,17) 125.1052 estimate D2E/DX2 ! ! A19 A(1,7,6) 98.7143 estimate D2E/DX2 ! ! A20 A(1,7,8) 98.3831 estimate D2E/DX2 ! ! A21 A(1,7,11) 118.777 estimate D2E/DX2 ! ! A22 A(6,7,8) 106.4868 estimate D2E/DX2 ! ! A23 A(6,7,11) 115.6496 estimate D2E/DX2 ! ! A24 A(8,7,11) 116.1138 estimate D2E/DX2 ! ! A25 A(7,8,9) 111.099 estimate D2E/DX2 ! ! A26 A(7,8,12) 120.8238 estimate D2E/DX2 ! ! A27 A(9,8,12) 128.074 estimate D2E/DX2 ! ! A28 A(4,9,8) 111.0989 estimate D2E/DX2 ! ! A29 A(4,9,13) 120.8238 estimate D2E/DX2 ! ! A30 A(8,9,13) 128.0741 estimate D2E/DX2 ! ! A31 A(5,14,15) 123.4175 estimate D2E/DX2 ! ! A32 A(5,14,16) 123.3894 estimate D2E/DX2 ! ! A33 A(15,14,16) 113.1924 estimate D2E/DX2 ! ! A34 A(6,17,18) 123.3895 estimate D2E/DX2 ! ! A35 A(6,17,19) 123.4174 estimate D2E/DX2 ! ! A36 A(18,17,19) 113.1924 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.9058 estimate D2E/DX2 ! ! D2 D(2,1,4,9) 59.6785 estimate D2E/DX2 ! ! D3 D(2,1,4,10) -66.3748 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -55.5818 estimate D2E/DX2 ! ! D5 D(3,1,4,9) -163.809 estimate D2E/DX2 ! ! D6 D(3,1,4,10) 70.1377 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 56.3589 estimate D2E/DX2 ! ! D8 D(7,1,4,9) -51.8683 estimate D2E/DX2 ! ! D9 D(7,1,4,10) -177.9216 estimate D2E/DX2 ! ! D10 D(2,1,7,6) -167.9065 estimate D2E/DX2 ! ! D11 D(2,1,7,8) -59.6786 estimate D2E/DX2 ! ! D12 D(2,1,7,11) 66.3745 estimate D2E/DX2 ! ! D13 D(3,1,7,6) 55.5812 estimate D2E/DX2 ! ! D14 D(3,1,7,8) 163.8091 estimate D2E/DX2 ! ! D15 D(3,1,7,11) -70.1378 estimate D2E/DX2 ! ! D16 D(4,1,7,6) -56.3598 estimate D2E/DX2 ! ! D17 D(4,1,7,8) 51.8682 estimate D2E/DX2 ! ! D18 D(4,1,7,11) 177.9213 estimate D2E/DX2 ! ! D19 D(1,4,5,6) -40.8821 estimate D2E/DX2 ! ! D20 D(1,4,5,14) 139.1578 estimate D2E/DX2 ! ! D21 D(9,4,5,6) 60.607 estimate D2E/DX2 ! ! D22 D(9,4,5,14) -119.353 estimate D2E/DX2 ! ! D23 D(10,4,5,6) -168.7519 estimate D2E/DX2 ! ! D24 D(10,4,5,14) 11.2881 estimate D2E/DX2 ! ! D25 D(1,4,9,8) 39.0828 estimate D2E/DX2 ! ! D26 D(1,4,9,13) -140.3179 estimate D2E/DX2 ! ! D27 D(5,4,9,8) -62.6492 estimate D2E/DX2 ! ! D28 D(5,4,9,13) 117.9501 estimate D2E/DX2 ! ! D29 D(10,4,9,8) 166.9734 estimate D2E/DX2 ! ! D30 D(10,4,9,13) -12.4273 estimate D2E/DX2 ! ! D31 D(4,5,6,7) -0.0018 estimate D2E/DX2 ! ! D32 D(4,5,6,17) -179.9627 estimate D2E/DX2 ! ! D33 D(14,5,6,7) 179.9573 estimate D2E/DX2 ! ! D34 D(14,5,6,17) -0.0036 estimate D2E/DX2 ! ! D35 D(4,5,14,15) -0.0886 estimate D2E/DX2 ! ! D36 D(4,5,14,16) -179.7648 estimate D2E/DX2 ! ! D37 D(6,5,14,15) 179.9589 estimate D2E/DX2 ! ! D38 D(6,5,14,16) 0.2827 estimate D2E/DX2 ! ! D39 D(5,6,7,1) 40.8849 estimate D2E/DX2 ! ! D40 D(5,6,7,8) -60.6042 estimate D2E/DX2 ! ! D41 D(5,6,7,11) 168.7543 estimate D2E/DX2 ! ! D42 D(17,6,7,1) -139.1533 estimate D2E/DX2 ! ! D43 D(17,6,7,8) 119.3575 estimate D2E/DX2 ! ! D44 D(17,6,7,11) -11.2839 estimate D2E/DX2 ! ! D45 D(5,6,17,18) -0.2821 estimate D2E/DX2 ! ! D46 D(5,6,17,19) -179.9581 estimate D2E/DX2 ! ! D47 D(7,6,17,18) 179.7634 estimate D2E/DX2 ! ! D48 D(7,6,17,19) 0.0874 estimate D2E/DX2 ! ! D49 D(1,7,8,9) -39.0823 estimate D2E/DX2 ! ! D50 D(1,7,8,12) 140.3179 estimate D2E/DX2 ! ! D51 D(6,7,8,9) 62.6492 estimate D2E/DX2 ! ! D52 D(6,7,8,12) -117.9505 estimate D2E/DX2 ! ! D53 D(11,7,8,9) -166.9729 estimate D2E/DX2 ! ! D54 D(11,7,8,12) 12.4273 estimate D2E/DX2 ! ! D55 D(7,8,9,4) -0.0003 estimate D2E/DX2 ! ! D56 D(7,8,9,13) 179.3458 estimate D2E/DX2 ! ! D57 D(12,8,9,4) -179.3461 estimate D2E/DX2 ! ! D58 D(12,8,9,13) 0.0001 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 16 0 0.310734 0.762712 0.000000 2 8 0 -1.096405 1.071921 0.000100 3 8 0 0.698319 -0.623296 -0.001074 4 6 0 1.249745 1.765873 -1.218513 5 6 0 2.658934 1.439123 -0.748890 6 6 0 2.658770 1.437884 0.750476 7 6 0 1.249489 1.763903 1.220328 8 6 0 0.923097 3.135642 0.677503 9 6 0 0.923234 3.136733 -0.673543 10 1 0 1.058538 1.613429 -2.285840 11 1 0 1.058055 1.609741 2.287368 12 1 0 0.717379 3.957193 1.341987 13 1 0 0.717653 3.959355 -1.336742 14 6 0 3.695608 1.200502 -1.547866 15 1 0 3.631518 1.215551 -2.626798 16 1 0 4.686696 0.966840 -1.183262 17 6 0 3.695258 1.197877 1.549284 18 1 0 4.686414 0.964765 1.184511 19 1 0 3.630930 1.211135 2.628226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440712 0.000000 3 O 1.439181 2.468764 0.000000 4 C 1.836531 2.733314 2.737582 0.000000 5 C 2.555858 3.846868 2.942246 1.520896 0.000000 6 C 2.555845 3.846860 2.942220 2.443327 1.499367 7 C 1.836531 2.733316 2.737577 2.438842 2.443325 8 C 2.542596 2.965840 3.826305 2.361746 2.815298 9 C 2.542596 2.965836 3.826306 1.510913 2.429035 10 H 2.551077 3.187873 3.217585 1.094982 2.225728 11 H 2.551078 3.187874 3.217582 3.514587 3.436683 12 H 3.488696 3.662686 4.773369 3.411958 3.805533 13 H 3.488694 3.662680 4.773371 2.260191 3.235075 14 C 3.747655 5.037472 3.834390 2.531870 1.330412 15 H 4.258255 5.410589 4.345048 2.821164 2.126604 16 H 4.537711 5.903867 4.453454 3.528786 2.126864 17 C 3.747620 5.037447 3.834309 3.736824 2.532542 18 H 4.537672 5.903838 4.453364 4.269308 2.841431 19 H 4.258210 5.410557 4.344947 4.557980 3.521600 6 7 8 9 10 6 C 0.000000 7 C 1.520895 0.000000 8 C 2.429047 1.510913 0.000000 9 C 2.815316 2.361748 1.351046 0.000000 10 H 3.436681 3.514587 3.334198 2.222220 0.000000 11 H 2.225727 1.094983 2.222218 3.334198 4.573210 12 H 3.235089 2.260191 1.076478 2.185839 4.332522 13 H 3.805553 3.411959 2.185839 1.076477 2.553499 14 C 2.532540 3.736819 4.047697 3.492777 2.769342 15 H 3.521598 4.557974 4.684090 3.852395 2.625792 16 H 2.841427 4.269303 4.725550 4.374002 3.846724 17 C 1.330415 2.531874 3.492823 4.047745 4.672596 18 H 2.126868 3.528790 4.374051 4.725604 5.062172 19 H 2.126607 2.821168 3.852455 4.684146 5.561213 11 12 13 14 15 11 H 0.000000 12 H 2.553495 0.000000 13 H 4.332520 2.678730 0.000000 14 C 4.672599 4.982012 4.064980 0.000000 15 H 5.561216 5.635607 4.205153 1.080939 0.000000 16 H 5.062176 5.574457 4.973128 1.081568 1.805285 17 C 2.769339 4.065041 4.982072 3.097151 4.176606 18 H 3.846723 4.973194 5.574527 2.916017 3.962547 19 H 2.625787 4.205238 5.635678 4.176606 5.255026 16 17 18 19 16 H 0.000000 17 C 2.916014 0.000000 18 H 2.367774 1.081569 0.000000 19 H 3.962545 1.080939 1.805286 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 16 0 -1.138186 -0.551255 -0.000527 2 8 0 -2.523407 -0.155256 -0.000160 3 8 0 -0.837424 -1.958657 -0.001854 4 6 0 -0.138873 0.391835 -1.219052 5 6 0 1.247375 -0.021867 -0.749699 6 6 0 1.247360 -0.023315 0.749667 7 6 0 -0.138883 0.389525 1.219789 8 6 0 -0.379539 1.778966 0.677205 9 6 0 -0.379538 1.780246 -0.673841 10 1 0 -0.339339 0.251717 -2.286369 11 1 0 -0.339360 0.247392 2.286838 12 1 0 -0.533739 2.611609 1.341835 13 1 0 -0.533736 2.614145 -1.336893 14 6 0 2.267108 -0.324290 -1.548873 15 1 0 2.203914 -0.305130 -2.627793 16 1 0 3.241827 -0.619103 -1.184460 17 6 0 2.267063 -0.327345 1.548276 18 1 0 3.241774 -0.621506 1.183313 19 1 0 2.203845 -0.310276 2.627231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958444 1.0121215 0.9740276 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -2.150860547927 -1.041720287887 -0.000996005996 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 O2 Shell 2 SP 6 bf 10 - 13 -4.768547577360 -0.293391305574 -0.000301866507 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 O3 Shell 3 SP 6 bf 14 - 17 -1.582501852647 -3.701325465477 -0.003503583675 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 C4 Shell 4 SP 6 bf 18 - 21 -0.262432073830 0.740460994812 -2.303673847151 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 22 - 25 2.357196740983 -0.041323200591 -1.416725366102 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 26 - 29 2.357169338730 -0.044058733595 1.416665410542 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 C7 Shell 7 SP 6 bf 30 - 33 -0.262451032531 0.736095669144 2.305067186020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -0.717224491377 3.361758615798 1.279732449959 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 C9 Shell 9 SP 6 bf 38 - 41 -0.717223110799 3.364176835590 -1.273374183299 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 H10 Shell 10 S 6 bf 42 - 42 -0.641257943913 0.475676474997 -4.320611539472 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 H11 Shell 11 S 6 bf 43 - 43 -0.641298366294 0.467502580156 4.321498121983 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 H12 Shell 12 S 6 bf 44 - 44 -1.008621245396 4.935225409377 2.535701292685 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 45 - 45 -1.008614172916 4.940017615268 -2.526362308381 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 C14 Shell 14 SP 6 bf 46 - 49 4.284213948216 -0.612818613330 -2.926946146523 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 H15 Shell 15 S 6 bf 50 - 50 4.164793773568 -0.576612917771 -4.965808837116 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 51 - 51 6.126165968828 -1.169935493068 -2.238304394325 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 C17 Shell 17 SP 6 bf 52 - 55 4.284128447723 -0.618591783740 2.925818437519 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 H18 Shell 18 S 6 bf 56 - 56 6.126065395306 -1.174475996473 2.236137565516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 4.164664195013 -0.586337602430 4.964746150731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0784775990 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) = -0.231008972594E-01 A.U. after 18 cycles NFock= 17 Conv=0.33D-08 -V/T= 0.9993 ********************************************************************** 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 -- -1.20703 -1.11618 -1.06853 -1.01440 -0.99088 Alpha occ. eigenvalues -- -0.89252 -0.88941 -0.78557 -0.72849 -0.72224 Alpha occ. eigenvalues -- -0.65186 -0.64570 -0.60785 -0.57640 -0.56061 Alpha occ. eigenvalues -- -0.55331 -0.53201 -0.52833 -0.51727 -0.51108 Alpha occ. eigenvalues -- -0.47354 -0.46334 -0.45032 -0.43592 -0.43059 Alpha occ. eigenvalues -- -0.42147 -0.41255 -0.38313 -0.36095 Alpha virt. eigenvalues -- -0.01133 0.00981 0.01097 0.05087 0.08834 Alpha virt. eigenvalues -- 0.09103 0.10562 0.11556 0.12178 0.13338 Alpha virt. eigenvalues -- 0.13826 0.14035 0.17702 0.18806 0.19266 Alpha virt. eigenvalues -- 0.19609 0.20043 0.20524 0.20529 0.20685 Alpha virt. eigenvalues -- 0.21344 0.21607 0.22473 0.30446 0.30926 Alpha virt. eigenvalues -- 0.31461 0.32904 0.34963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20703 -1.11618 -1.06853 -1.01440 -0.99088 1 1 S 1S 0.57098 0.29110 0.00463 -0.00313 0.00000 2 1PX 0.00196 -0.21148 0.28628 -0.14959 0.00000 3 1PY 0.00490 -0.20149 -0.33004 0.04729 -0.00010 4 1PZ 0.00001 -0.00019 -0.00031 0.00004 0.10783 5 1D 0 -0.03575 -0.04225 -0.00183 -0.00788 0.00002 6 1D+1 -0.00001 -0.00004 0.00000 -0.00001 0.01490 7 1D-1 0.00006 0.00007 0.00009 -0.00003 0.01109 8 1D+2 -0.00151 -0.00374 -0.08964 0.04784 0.00001 9 1D-2 -0.01596 -0.04700 0.00339 -0.01460 -0.00001 10 2 O 1S 0.26779 0.35306 -0.52077 0.30273 0.00000 11 1PX 0.19845 0.16268 -0.18683 0.08301 0.00000 12 1PY -0.04829 -0.09015 0.01042 -0.03209 -0.00002 13 1PZ -0.00004 -0.00008 0.00001 -0.00003 0.02283 14 3 O 1S 0.26564 0.36023 0.55245 -0.16224 -0.00001 15 1PX -0.03521 -0.07928 -0.00510 -0.00768 0.00000 16 1PY 0.19993 0.17100 0.19765 -0.05201 -0.00003 17 1PZ 0.00019 0.00016 0.00019 -0.00005 0.02578 18 4 C 1S 0.28666 -0.21774 -0.01138 -0.06560 -0.30238 19 1PX -0.01952 -0.07474 0.06653 0.08660 -0.07866 20 1PY -0.01579 -0.06411 -0.07121 -0.08545 0.00877 21 1PZ 0.12665 -0.07008 -0.00998 -0.04018 0.03343 22 5 C 1S 0.19744 -0.27159 0.15218 0.32947 -0.32684 23 1PX -0.08802 0.03571 0.02060 0.15820 -0.02711 24 1PY 0.01837 -0.03011 -0.02947 -0.05852 0.00691 25 1PZ 0.04532 -0.04357 0.01826 0.00506 0.21411 26 6 C 1S 0.19744 -0.27159 0.15218 0.32946 0.32685 27 1PX -0.08802 0.03571 0.02060 0.15820 0.02711 28 1PY 0.01846 -0.03020 -0.02943 -0.05852 -0.00733 29 1PZ -0.04529 0.04352 -0.01831 -0.00518 0.21410 30 7 C 1S 0.28666 -0.21774 -0.01137 -0.06561 0.30238 31 1PX -0.01951 -0.07474 0.06653 0.08660 0.07866 32 1PY -0.01555 -0.06424 -0.07123 -0.08553 -0.00884 33 1PZ -0.12668 0.06996 0.00984 0.04002 0.03342 34 8 C 1S 0.21934 -0.26165 -0.14037 -0.27622 0.11061 35 1PX 0.00854 -0.03123 0.02176 0.01391 0.01803 36 1PY -0.10008 0.06776 0.01472 0.00980 -0.05500 37 1PZ -0.06309 0.07191 0.04383 0.08778 0.08168 38 9 C 1S 0.21934 -0.26165 -0.14037 -0.27622 -0.11062 39 1PX 0.00854 -0.03123 0.02176 0.01391 -0.01803 40 1PY -0.10020 0.06790 0.01480 0.00997 0.05485 41 1PZ 0.06290 -0.07178 -0.04380 -0.08776 0.08178 42 10 H 1S 0.07889 -0.05858 -0.00122 -0.00986 -0.14875 43 11 H 1S 0.07889 -0.05858 -0.00121 -0.00986 0.14876 44 12 H 1S 0.05171 -0.07509 -0.04734 -0.09821 0.05411 45 13 H 1S 0.05171 -0.07509 -0.04734 -0.09821 -0.05412 46 14 C 1S 0.04667 -0.11875 0.10516 0.34768 -0.37301 47 1PX -0.03673 0.05376 -0.03287 -0.06588 0.10827 48 1PY 0.00956 -0.02009 0.00420 0.01695 -0.03243 49 1PZ 0.02420 -0.04615 0.03482 0.09110 -0.02740 50 15 H 1S 0.01475 -0.03774 0.03373 0.11958 -0.16282 51 16 H 1S 0.01207 -0.04023 0.04112 0.14901 -0.12109 52 17 C 1S 0.04667 -0.11875 0.10517 0.34766 0.37302 53 1PX -0.03673 0.05375 -0.03287 -0.06587 -0.10827 54 1PY 0.00961 -0.02018 0.00427 0.01713 0.03249 55 1PZ -0.02418 0.04612 -0.03481 -0.09106 -0.02734 56 18 H 1S 0.01207 -0.04023 0.04112 0.14900 0.12109 57 19 H 1S 0.01475 -0.03773 0.03374 0.11957 0.16282 6 7 8 9 10 O O O O O Eigenvalues -- -0.89252 -0.88941 -0.78557 -0.72849 -0.72224 1 1 S 1S -0.14045 0.00001 -0.19610 0.34270 0.00000 2 1PX -0.13571 0.00001 -0.07481 0.07612 0.00000 3 1PY -0.13564 -0.00015 -0.08963 0.07673 -0.00013 4 1PZ -0.00011 0.16850 -0.00009 0.00007 0.13586 5 1D 0 -0.02416 0.00004 -0.02685 0.00543 0.00000 6 1D+1 -0.00002 0.01828 -0.00001 0.00001 0.02131 7 1D-1 0.00006 0.02270 0.00003 -0.00001 0.00200 8 1D+2 -0.02371 0.00002 0.01464 -0.00207 0.00000 9 1D-2 -0.02256 -0.00002 -0.01219 0.00732 -0.00002 10 2 O 1S 0.11186 -0.00001 0.24055 -0.34249 0.00000 11 1PX -0.02302 0.00000 -0.07760 0.19359 0.00000 12 1PY -0.02644 -0.00004 -0.01875 -0.01760 -0.00004 13 1PZ -0.00002 0.04783 -0.00002 -0.00002 0.04447 14 3 O 1S 0.25596 -0.00002 0.15345 -0.32841 0.00000 15 1PX -0.04856 0.00000 -0.00207 -0.00809 0.00000 16 1PY -0.00578 -0.00004 -0.06423 0.18944 -0.00006 17 1PZ 0.00000 0.04202 -0.00006 0.00018 0.06771 18 4 C 1S -0.20464 -0.37288 -0.17266 -0.22401 -0.13785 19 1PX -0.02043 0.06576 0.17178 -0.13090 -0.10582 20 1PY 0.14936 -0.07681 0.02693 -0.08979 0.25506 21 1PZ -0.03861 0.03015 0.10018 0.24187 0.02187 22 5 C 1S -0.05777 0.06806 0.27211 -0.00592 -0.15985 23 1PX 0.20731 0.18319 -0.03596 0.10295 0.12596 24 1PY -0.01904 -0.06215 0.03563 -0.07846 0.00344 25 1PZ -0.07372 -0.05595 0.27409 0.16497 0.07909 26 6 C 1S -0.05777 -0.06805 0.27211 -0.00592 0.15985 27 1PX 0.20728 -0.18322 -0.03595 0.10295 -0.12596 28 1PY -0.01918 0.06227 0.03616 -0.07814 -0.00358 29 1PZ 0.07368 -0.05584 -0.27402 -0.16512 0.07908 30 7 C 1S -0.20457 0.37291 -0.17267 -0.22402 0.13784 31 1PX -0.02044 -0.06576 0.17178 -0.13090 0.10582 32 1PY 0.14930 0.07673 0.02712 -0.08933 -0.25511 33 1PZ 0.03890 0.03029 -0.10013 -0.24204 0.02138 34 8 C 1S 0.36869 0.24167 0.04449 0.00583 -0.32619 35 1PX -0.02666 0.00499 0.05315 -0.06571 0.02600 36 1PY 0.15545 -0.07610 0.08293 0.04852 -0.08502 37 1PZ -0.14680 0.17199 -0.08299 -0.16072 -0.22799 38 9 C 1S 0.36865 -0.24172 0.04449 0.00583 0.32620 39 1PX -0.02666 -0.00499 0.05314 -0.06571 -0.02600 40 1PY 0.15518 0.07575 0.08277 0.04821 0.08546 41 1PZ 0.14713 0.17211 0.08314 0.16081 -0.22782 42 10 H 1S -0.07572 -0.18379 -0.15510 -0.22552 -0.08236 43 11 H 1S -0.07569 0.18380 -0.15510 -0.22552 0.08235 44 12 H 1S 0.18949 0.13650 0.02192 -0.03209 -0.28322 45 13 H 1S 0.18947 -0.13653 0.02192 -0.03209 0.28322 46 14 C 1S 0.23902 0.31786 -0.24938 0.02306 0.15951 47 1PX 0.04088 0.00475 -0.09571 0.08018 0.16196 48 1PY -0.00059 -0.00359 0.03686 -0.04093 -0.03307 49 1PZ 0.00780 0.01271 0.16135 0.08454 -0.05892 50 15 H 1S 0.10466 0.13830 -0.20531 -0.04364 0.10690 51 16 H 1S 0.13456 0.14622 -0.14712 0.07715 0.15129 52 17 C 1S 0.23897 -0.31790 -0.24938 0.02306 -0.15951 53 1PX 0.04088 -0.00476 -0.09570 0.08018 -0.16196 54 1PY -0.00058 0.00357 0.03718 -0.04077 0.03320 55 1PZ -0.00780 0.01272 -0.16128 -0.08462 -0.05886 56 18 H 1S 0.13454 -0.14624 -0.14712 0.07715 -0.15130 57 19 H 1S 0.10464 -0.13832 -0.20531 -0.04364 -0.10690 11 12 13 14 15 O O O O O Eigenvalues -- -0.65186 -0.64570 -0.60785 -0.57640 -0.56061 1 1 S 1S 0.00000 0.13831 0.02762 0.02092 -0.00561 2 1PX 0.00000 -0.06896 0.03961 -0.25578 -0.14017 3 1PY -0.00025 -0.10733 -0.09147 -0.07110 -0.21164 4 1PZ 0.27044 -0.00010 -0.00008 -0.00008 -0.00023 5 1D 0 0.00002 0.00692 -0.01387 -0.02732 -0.02824 6 1D+1 0.00946 -0.00001 0.00000 0.00001 0.00003 7 1D-1 0.01539 -0.00002 0.00001 0.00005 0.00005 8 1D+2 0.00001 0.01051 0.01789 -0.00350 -0.00174 9 1D-2 -0.00001 -0.01207 0.00053 0.01430 0.02505 10 2 O 1S 0.00000 -0.16985 0.05747 -0.27331 -0.07108 11 1PX 0.00000 0.13023 -0.05435 0.28803 0.02108 12 1PY -0.00014 -0.12347 -0.06707 -0.19946 -0.27081 13 1PZ 0.15262 -0.00011 -0.00006 -0.00019 -0.00028 14 3 O 1S 0.00000 -0.24608 -0.14560 -0.02542 -0.18858 15 1PX 0.00000 -0.08523 0.00255 -0.26246 -0.23625 16 1PY -0.00014 0.19170 0.14333 -0.00936 0.20777 17 1PZ 0.14319 0.00018 0.00014 -0.00002 0.00017 18 4 C 1S -0.13721 0.00804 -0.08217 -0.03250 0.01776 19 1PX 0.24029 0.00368 0.25742 0.04671 0.16259 20 1PY 0.11371 -0.11796 -0.15783 0.23050 0.16694 21 1PZ 0.09067 -0.24665 0.12044 -0.01024 -0.00741 22 5 C 1S 0.24253 0.08965 0.01094 0.02352 -0.00149 23 1PX 0.02913 0.05728 -0.23429 0.16016 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44 45 41 1PZ 1.00167 42 10 H 1S 0.00000 0.80244 43 11 H 1S 0.00000 0.00000 0.80244 44 12 H 1S 0.00000 0.00000 0.00000 0.83625 45 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.83625 46 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 14 C 1S 1.11967 47 1PX 0.00000 1.07606 48 1PY 0.00000 0.00000 1.03870 49 1PZ 0.00000 0.00000 0.00000 1.11391 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83571 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83453 52 17 C 1S 0.00000 1.11967 53 1PX 0.00000 0.00000 1.07606 54 1PY 0.00000 0.00000 0.00000 1.03863 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11397 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83453 57 19 H 1S 0.00000 0.83571 Gross orbital populations: 1 1 1 S 1S 1.27541 2 1PX 0.67143 3 1PY 0.66637 4 1PZ 0.69525 5 1D 0 0.03073 6 1D+1 0.06899 7 1D-1 0.06919 8 1D+2 0.10008 9 1D-2 0.11599 10 2 O 1S 1.87803 11 1PX 1.39619 12 1PY 1.78368 13 1PZ 1.81094 14 3 O 1S 1.87739 15 1PX 1.79685 16 1PY 1.38266 17 1PZ 1.80843 18 4 C 1S 1.14998 19 1PX 1.11777 20 1PY 1.10665 21 1PZ 1.19015 22 5 C 1S 1.09441 23 1PX 0.92797 24 1PY 0.96962 25 1PZ 0.94515 26 6 C 1S 1.09441 27 1PX 0.92798 28 1PY 0.96964 29 1PZ 0.94513 30 7 C 1S 1.14998 31 1PX 1.11777 32 1PY 1.10648 33 1PZ 1.19032 34 8 C 1S 1.11500 35 1PX 1.01126 36 1PY 0.99906 37 1PZ 1.00190 38 9 C 1S 1.11500 39 1PX 1.01126 40 1PY 0.99929 41 1PZ 1.00167 42 10 H 1S 0.80244 43 11 H 1S 0.80244 44 12 H 1S 0.83625 45 13 H 1S 0.83625 46 14 C 1S 1.11967 47 1PX 1.07606 48 1PY 1.03870 49 1PZ 1.11391 50 15 H 1S 0.83571 51 16 H 1S 0.83453 52 17 C 1S 1.11967 53 1PX 1.07606 54 1PY 1.03863 55 1PZ 1.11397 56 18 H 1S 0.83453 57 19 H 1S 0.83571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.693443 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.868851 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.865330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.564554 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.937157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.937163 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.564553 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.127215 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127215 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.802437 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.802437 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836253 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.836253 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.348335 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835708 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834528 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.348331 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834528 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.835708 Mulliken charges: 1 1 S 2.306557 2 O -0.868851 3 O -0.865330 4 C -0.564554 5 C 0.062843 6 C 0.062837 7 C -0.564553 8 C -0.127215 9 C -0.127215 10 H 0.197563 11 H 0.197563 12 H 0.163747 13 H 0.163747 14 C -0.348335 15 H 0.164292 16 H 0.165472 17 C -0.348331 18 H 0.165472 19 H 0.164292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.306557 2 O -0.868851 3 O -0.865330 4 C -0.366990 5 C 0.062843 6 C 0.062837 7 C -0.366989 8 C 0.036532 9 C 0.036532 14 C -0.018571 17 C -0.018567 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2099 Y= 2.2895 Z= 0.0030 Tot= 3.9428 N-N= 3.520784775990D+02 E-N=-6.317025812746D+02 KE=-3.463763986314D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.207034 -1.069098 2 O -1.116183 -0.999026 3 O -1.068531 -0.890779 4 O -1.014399 -0.981653 5 O -0.990878 -0.996151 6 O -0.892523 -0.869126 7 O -0.889410 -0.900189 8 O -0.785574 -0.768984 9 O -0.728487 -0.674402 10 O -0.722241 -0.726465 11 O -0.651861 -0.632889 12 O -0.645700 -0.608384 13 O -0.607846 -0.572968 14 O -0.576404 -0.505920 15 O -0.560613 -0.489390 16 O -0.553308 -0.482541 17 O -0.532007 -0.408688 18 O -0.528330 -0.494771 19 O -0.517266 -0.508823 20 O -0.511080 -0.459816 21 O -0.473537 -0.449512 22 O -0.463338 -0.427760 23 O -0.450318 -0.389126 24 O -0.435915 -0.273444 25 O -0.430589 -0.308213 26 O -0.421469 -0.339369 27 O -0.412545 -0.348484 28 O -0.383129 -0.378145 29 O -0.360951 -0.364703 30 V -0.011326 -0.275762 31 V 0.009813 -0.280385 32 V 0.010975 -0.221894 33 V 0.050868 -0.257205 34 V 0.088343 -0.134105 35 V 0.091035 -0.210103 36 V 0.105621 -0.170185 37 V 0.115557 -0.211772 38 V 0.121777 -0.231212 39 V 0.133380 -0.082548 40 V 0.138257 -0.232093 41 V 0.140347 -0.149183 42 V 0.177019 -0.221963 43 V 0.188063 -0.244548 44 V 0.192662 -0.174401 45 V 0.196093 -0.209507 46 V 0.200430 -0.247177 47 V 0.205245 -0.253177 48 V 0.205287 -0.242457 49 V 0.206854 -0.234137 50 V 0.213439 -0.224245 51 V 0.216067 -0.265083 52 V 0.224733 -0.252697 53 V 0.304465 -0.126252 54 V 0.309264 -0.123163 55 V 0.314614 -0.118749 56 V 0.329040 -0.082287 57 V 0.349634 -0.042470 Total kinetic energy from orbitals=-3.463763986314D+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 16 -0.000041456 -0.000048129 -0.000000259 2 8 0.000066451 -0.000011776 -0.000000033 3 8 -0.000038878 0.000066406 -0.000000188 4 6 0.000010193 -0.000011411 -0.000000195 5 6 0.000116584 -0.000027221 -0.000074771 6 6 0.000120293 -0.000028077 0.000077272 7 6 0.000010438 -0.000011279 0.000000868 8 6 0.000001920 -0.000003007 -0.000000784 9 6 0.000002373 -0.000003148 0.000001131 10 1 0.000000725 -0.000000763 0.000000137 11 1 0.000000727 -0.000000847 -0.000000242 12 1 -0.000000012 -0.000000312 0.000000105 13 1 -0.000000166 -0.000000076 -0.000000243 14 6 -0.000085241 0.000028597 0.000075899 15 1 -0.000005795 0.000002054 0.000012806 16 1 -0.000031570 0.000008263 0.000000354 17 6 -0.000088642 0.000029982 -0.000078186 18 1 -0.000032126 0.000008553 -0.000000395 19 1 -0.000005817 0.000002192 -0.000013277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120293 RMS 0.000039173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161120 RMS 0.000023954 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 --- 0.00820 0.01187 0.01212 0.01446 0.01738 Eigenvalues --- 0.02197 0.02628 0.03009 0.03009 0.03009 Eigenvalues --- 0.03009 0.03546 0.04681 0.04823 0.05062 Eigenvalues --- 0.06014 0.07631 0.08712 0.09666 0.11681 Eigenvalues --- 0.13292 0.13309 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18851 0.20258 Eigenvalues --- 0.22068 0.25000 0.25000 0.27988 0.28499 Eigenvalues --- 0.28910 0.30553 0.31132 0.34243 0.34243 Eigenvalues --- 0.35805 0.35806 0.35881 0.35881 0.36423 Eigenvalues --- 0.36423 0.49294 0.59408 0.59408 1.00209 Eigenvalues --- 1.00937 RFO step: Lambda=-1.62231592D-07 EMin= 8.20312468D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00028732 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72255 -0.00007 0.00000 -0.00007 -0.00007 2.72248 R2 2.71966 -0.00007 0.00000 -0.00007 -0.00007 2.71958 R3 3.47054 0.00000 0.00000 0.00000 0.00000 3.47054 R4 3.47054 0.00000 0.00000 0.00000 0.00000 3.47054 R5 2.87408 -0.00001 0.00000 -0.00004 -0.00004 2.87404 R6 2.85521 -0.00001 0.00000 0.00000 0.00000 2.85521 R7 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R8 2.83339 -0.00001 0.00000 -0.00007 -0.00007 2.83332 R9 2.51411 -0.00016 0.00000 -0.00026 -0.00026 2.51385 R10 2.87408 -0.00001 0.00000 -0.00003 -0.00003 2.87404 R11 2.51412 -0.00016 0.00000 -0.00027 -0.00027 2.51385 R12 2.85521 -0.00001 0.00000 0.00000 0.00000 2.85521 R13 2.06922 0.00000 0.00000 0.00000 0.00000 2.06922 R14 2.55311 -0.00001 0.00000 0.00002 0.00002 2.55312 R15 2.03425 0.00000 0.00000 0.00000 0.00000 2.03425 R16 2.03425 0.00000 0.00000 0.00000 0.00000 2.03425 R17 2.04268 -0.00001 0.00000 -0.00003 -0.00003 2.04264 R18 2.04387 -0.00003 0.00000 -0.00009 -0.00009 2.04378 R19 2.04387 -0.00003 0.00000 -0.00009 -0.00009 2.04378 R20 2.04268 -0.00001 0.00000 -0.00004 -0.00004 2.04264 A1 2.05978 -0.00001 0.00000 -0.00006 -0.00006 2.05972 A2 1.96297 0.00000 0.00000 -0.00006 -0.00006 1.96291 A3 1.96297 0.00000 0.00000 -0.00006 -0.00006 1.96291 A4 1.96910 0.00000 0.00000 0.00010 0.00010 1.96920 A5 1.96909 0.00000 0.00000 0.00010 0.00010 1.96920 A6 1.45226 0.00000 0.00000 -0.00001 -0.00001 1.45225 A7 1.72290 0.00001 0.00000 0.00018 0.00018 1.72308 A8 1.71711 0.00000 0.00000 -0.00011 -0.00011 1.71700 A9 2.07305 0.00000 0.00000 0.00001 0.00001 2.07306 A10 1.85853 -0.00001 0.00000 -0.00009 -0.00009 1.85844 A11 2.01847 0.00000 0.00000 0.00000 0.00000 2.01847 A12 2.02657 0.00000 0.00000 0.00001 0.00001 2.02658 A13 1.88479 0.00000 0.00000 0.00001 0.00001 1.88480 A14 2.18349 0.00000 0.00000 -0.00002 -0.00002 2.18348 A15 2.21490 0.00000 0.00000 0.00000 0.00000 2.21491 A16 1.88479 0.00000 0.00000 0.00002 0.00002 1.88480 A17 2.21490 0.00000 0.00000 0.00000 0.00000 2.21491 A18 2.18350 0.00000 0.00000 -0.00002 -0.00002 2.18348 A19 1.72289 0.00001 0.00000 0.00019 0.00019 1.72308 A20 1.71711 0.00000 0.00000 -0.00011 -0.00011 1.71700 A21 2.07305 0.00000 0.00000 0.00001 0.00001 2.07306 A22 1.85855 -0.00001 0.00000 -0.00010 -0.00010 1.85845 A23 2.01847 0.00000 0.00000 0.00001 0.00001 2.01847 A24 2.02657 0.00000 0.00000 0.00001 0.00001 2.02658 A25 1.93904 0.00000 0.00000 -0.00001 -0.00001 1.93904 A26 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A27 2.23531 0.00000 0.00000 0.00000 0.00000 2.23532 A28 1.93904 0.00000 0.00000 0.00000 0.00000 1.93904 A29 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A30 2.23531 0.00000 0.00000 0.00000 0.00000 2.23532 A31 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A32 2.15355 -0.00001 0.00000 -0.00007 -0.00007 2.15348 A33 1.97558 0.00001 0.00000 0.00008 0.00008 1.97566 A34 2.15355 -0.00001 0.00000 -0.00007 -0.00007 2.15348 A35 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A36 1.97558 0.00001 0.00000 0.00008 0.00008 1.97566 D1 2.93051 -0.00001 0.00000 -0.00029 -0.00029 2.93021 D2 1.04159 0.00000 0.00000 -0.00021 -0.00021 1.04137 D3 -1.15846 0.00000 0.00000 -0.00014 -0.00014 -1.15860 D4 -0.97009 -0.00001 0.00000 -0.00034 -0.00034 -0.97043 D5 -2.85901 -0.00001 0.00000 -0.00026 -0.00026 -2.85927 D6 1.22413 0.00000 0.00000 -0.00019 -0.00019 1.22394 D7 0.98365 -0.00001 0.00000 -0.00023 -0.00023 0.98342 D8 -0.90527 0.00000 0.00000 -0.00015 -0.00015 -0.90542 D9 -3.10532 0.00000 0.00000 -0.00007 -0.00007 -3.10539 D10 -2.93052 0.00001 0.00000 0.00031 0.00031 -2.93022 D11 -1.04159 0.00000 0.00000 0.00022 0.00022 -1.04137 D12 1.15845 0.00000 0.00000 0.00015 0.00015 1.15860 D13 0.97007 0.00001 0.00000 0.00035 0.00035 0.97042 D14 2.85901 0.00001 0.00000 0.00026 0.00026 2.85927 D15 -1.22414 0.00000 0.00000 0.00019 0.00019 -1.22395 D16 -0.98366 0.00001 0.00000 0.00024 0.00024 -0.98342 D17 0.90527 0.00000 0.00000 0.00015 0.00015 0.90542 D18 3.10531 0.00000 0.00000 0.00008 0.00008 3.10539 D19 -0.71353 0.00000 0.00000 0.00011 0.00011 -0.71342 D20 2.42876 0.00001 0.00000 0.00046 0.00046 2.42922 D21 1.05779 0.00000 0.00000 0.00003 0.00003 1.05782 D22 -2.08310 0.00001 0.00000 0.00038 0.00038 -2.08272 D23 -2.94528 0.00000 0.00000 -0.00004 -0.00004 -2.94531 D24 0.19701 0.00000 0.00000 0.00031 0.00031 0.19733 D25 0.68212 0.00000 0.00000 0.00009 0.00009 0.68221 D26 -2.44901 0.00000 0.00000 0.00009 0.00009 -2.44892 D27 -1.09343 0.00000 0.00000 -0.00005 -0.00005 -1.09348 D28 2.05862 0.00000 0.00000 -0.00004 -0.00004 2.05857 D29 2.91424 0.00000 0.00000 0.00002 0.00002 2.91426 D30 -0.21690 0.00000 0.00000 0.00003 0.00003 -0.21687 D31 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D32 -3.14094 0.00000 0.00000 0.00038 0.00038 -3.14056 D33 3.14085 0.00000 0.00000 -0.00033 -0.00033 3.14052 D34 -0.00006 0.00000 0.00000 0.00003 0.00003 -0.00003 D35 -0.00155 0.00000 0.00000 -0.00019 -0.00019 -0.00173 D36 -3.13749 0.00000 0.00000 -0.00023 -0.00023 -3.13772 D37 3.14088 0.00000 0.00000 0.00022 0.00022 3.14110 D38 0.00493 0.00000 0.00000 0.00018 0.00018 0.00512 D39 0.71358 0.00000 0.00000 -0.00015 -0.00015 0.71343 D40 -1.05774 0.00000 0.00000 -0.00007 -0.00007 -1.05781 D41 2.94532 0.00000 0.00000 0.00001 0.00001 2.94533 D42 -2.42868 -0.00001 0.00000 -0.00050 -0.00050 -2.42918 D43 2.08318 -0.00001 0.00000 -0.00042 -0.00042 2.08276 D44 -0.19694 0.00000 0.00000 -0.00035 -0.00035 -0.19729 D45 -0.00492 0.00000 0.00000 -0.00018 -0.00018 -0.00511 D46 -3.14086 0.00000 0.00000 -0.00023 -0.00023 -3.14109 D47 3.13746 0.00000 0.00000 0.00024 0.00024 3.13770 D48 0.00152 0.00000 0.00000 0.00019 0.00019 0.00171 D49 -0.68211 0.00000 0.00000 -0.00010 -0.00010 -0.68222 D50 2.44901 0.00000 0.00000 -0.00009 -0.00009 2.44892 D51 1.09344 0.00000 0.00000 0.00004 0.00004 1.09347 D52 -2.05863 0.00000 0.00000 0.00005 0.00005 -2.05858 D53 -2.91423 0.00000 0.00000 -0.00004 -0.00004 -2.91427 D54 0.21690 0.00000 0.00000 -0.00003 -0.00003 0.21687 D55 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D56 3.13018 0.00000 0.00000 0.00001 0.00001 3.13018 D57 -3.13018 0.00000 0.00000 0.00000 0.00000 -3.13018 D58 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001639 0.001800 YES RMS Displacement 0.000287 0.001200 YES Predicted change in Energy=-8.111756D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.4392 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.8365 -DE/DX = 0.0 ! ! R4 R(1,7) 1.8365 -DE/DX = 0.0 ! ! R5 R(4,5) 1.5209 -DE/DX = 0.0 ! ! R6 R(4,9) 1.5109 -DE/DX = 0.0 ! ! R7 R(4,10) 1.095 -DE/DX = 0.0 ! ! R8 R(5,6) 1.4994 -DE/DX = 0.0 ! ! R9 R(5,14) 1.3304 -DE/DX = -0.0002 ! ! R10 R(6,7) 1.5209 -DE/DX = 0.0 ! ! R11 R(6,17) 1.3304 -DE/DX = -0.0002 ! ! R12 R(7,8) 1.5109 -DE/DX = 0.0 ! ! R13 R(7,11) 1.095 -DE/DX = 0.0 ! ! R14 R(8,9) 1.351 -DE/DX = 0.0 ! ! R15 R(8,12) 1.0765 -DE/DX = 0.0 ! ! R16 R(9,13) 1.0765 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0809 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0816 -DE/DX = 0.0 ! ! R19 R(17,18) 1.0816 -DE/DX = 0.0 ! ! R20 R(17,19) 1.0809 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0166 -DE/DX = 0.0 ! ! A2 A(2,1,4) 112.4697 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.4698 -DE/DX = 0.0 ! ! A4 A(3,1,4) 112.821 -DE/DX = 0.0 ! ! A5 A(3,1,7) 112.8207 -DE/DX = 0.0 ! ! A6 A(4,1,7) 83.2083 -DE/DX = 0.0 ! ! A7 A(1,4,5) 98.715 -DE/DX = 0.0 ! ! A8 A(1,4,9) 98.383 -DE/DX = 0.0 ! ! A9 A(1,4,10) 118.7769 -DE/DX = 0.0 ! ! A10 A(5,4,9) 106.486 -DE/DX = 0.0 ! ! A11 A(5,4,10) 115.6496 -DE/DX = 0.0 ! ! A12 A(9,4,10) 116.114 -DE/DX = 0.0 ! ! A13 A(4,5,6) 107.9903 -DE/DX = 0.0 ! ! A14 A(4,5,14) 125.105 -DE/DX = 0.0 ! ! A15 A(6,5,14) 126.9046 -DE/DX = 0.0 ! ! A16 A(5,6,7) 107.9903 -DE/DX = 0.0 ! ! A17 A(5,6,17) 126.9045 -DE/DX = 0.0 ! ! A18 A(7,6,17) 125.1052 -DE/DX = 0.0 ! ! A19 A(1,7,6) 98.7143 -DE/DX = 0.0 ! ! A20 A(1,7,8) 98.3831 -DE/DX = 0.0 ! ! A21 A(1,7,11) 118.777 -DE/DX = 0.0 ! ! A22 A(6,7,8) 106.4868 -DE/DX = 0.0 ! ! A23 A(6,7,11) 115.6496 -DE/DX = 0.0 ! ! A24 A(8,7,11) 116.1138 -DE/DX = 0.0 ! ! A25 A(7,8,9) 111.099 -DE/DX = 0.0 ! ! A26 A(7,8,12) 120.8238 -DE/DX = 0.0 ! ! A27 A(9,8,12) 128.074 -DE/DX = 0.0 ! ! A28 A(4,9,8) 111.0989 -DE/DX = 0.0 ! ! A29 A(4,9,13) 120.8238 -DE/DX = 0.0 ! ! A30 A(8,9,13) 128.0741 -DE/DX = 0.0 ! ! A31 A(5,14,15) 123.4175 -DE/DX = 0.0 ! ! A32 A(5,14,16) 123.3894 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.1924 -DE/DX = 0.0 ! ! A34 A(6,17,18) 123.3895 -DE/DX = 0.0 ! ! A35 A(6,17,19) 123.4174 -DE/DX = 0.0 ! ! A36 A(18,17,19) 113.1924 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 167.9058 -DE/DX = 0.0 ! ! D2 D(2,1,4,9) 59.6785 -DE/DX = 0.0 ! ! D3 D(2,1,4,10) -66.3748 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -55.5818 -DE/DX = 0.0 ! ! D5 D(3,1,4,9) -163.809 -DE/DX = 0.0 ! ! D6 D(3,1,4,10) 70.1377 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 56.3589 -DE/DX = 0.0 ! ! D8 D(7,1,4,9) -51.8683 -DE/DX = 0.0 ! ! D9 D(7,1,4,10) -177.9216 -DE/DX = 0.0 ! ! D10 D(2,1,7,6) -167.9065 -DE/DX = 0.0 ! ! D11 D(2,1,7,8) -59.6786 -DE/DX = 0.0 ! ! D12 D(2,1,7,11) 66.3745 -DE/DX = 0.0 ! ! D13 D(3,1,7,6) 55.5812 -DE/DX = 0.0 ! ! D14 D(3,1,7,8) 163.8091 -DE/DX = 0.0 ! ! D15 D(3,1,7,11) -70.1378 -DE/DX = 0.0 ! ! D16 D(4,1,7,6) -56.3598 -DE/DX = 0.0 ! ! D17 D(4,1,7,8) 51.8682 -DE/DX = 0.0 ! ! D18 D(4,1,7,11) 177.9213 -DE/DX = 0.0 ! ! D19 D(1,4,5,6) -40.8821 -DE/DX = 0.0 ! ! D20 D(1,4,5,14) 139.1578 -DE/DX = 0.0 ! ! D21 D(9,4,5,6) 60.607 -DE/DX = 0.0 ! ! D22 D(9,4,5,14) -119.353 -DE/DX = 0.0 ! ! D23 D(10,4,5,6) -168.7519 -DE/DX = 0.0 ! ! D24 D(10,4,5,14) 11.2881 -DE/DX = 0.0 ! ! D25 D(1,4,9,8) 39.0828 -DE/DX = 0.0 ! ! D26 D(1,4,9,13) -140.3179 -DE/DX = 0.0 ! ! D27 D(5,4,9,8) -62.6492 -DE/DX = 0.0 ! ! D28 D(5,4,9,13) 117.9501 -DE/DX = 0.0 ! ! D29 D(10,4,9,8) 166.9734 -DE/DX = 0.0 ! ! D30 D(10,4,9,13) -12.4273 -DE/DX = 0.0 ! ! D31 D(4,5,6,7) -0.0018 -DE/DX = 0.0 ! ! D32 D(4,5,6,17) -179.9627 -DE/DX = 0.0 ! ! D33 D(14,5,6,7) 179.9573 -DE/DX = 0.0 ! ! D34 D(14,5,6,17) -0.0036 -DE/DX = 0.0 ! ! D35 D(4,5,14,15) -0.0886 -DE/DX = 0.0 ! ! D36 D(4,5,14,16) -179.7648 -DE/DX = 0.0 ! ! D37 D(6,5,14,15) 179.9589 -DE/DX = 0.0 ! ! D38 D(6,5,14,16) 0.2827 -DE/DX = 0.0 ! ! D39 D(5,6,7,1) 40.8849 -DE/DX = 0.0 ! ! D40 D(5,6,7,8) -60.6042 -DE/DX = 0.0 ! ! D41 D(5,6,7,11) 168.7543 -DE/DX = 0.0 ! ! D42 D(17,6,7,1) -139.1533 -DE/DX = 0.0 ! ! D43 D(17,6,7,8) 119.3575 -DE/DX = 0.0 ! ! D44 D(17,6,7,11) -11.2839 -DE/DX = 0.0 ! ! D45 D(5,6,17,18) -0.2821 -DE/DX = 0.0 ! ! D46 D(5,6,17,19) -179.9581 -DE/DX = 0.0 ! ! D47 D(7,6,17,18) 179.7634 -DE/DX = 0.0 ! ! D48 D(7,6,17,19) 0.0874 -DE/DX = 0.0 ! ! D49 D(1,7,8,9) -39.0823 -DE/DX = 0.0 ! ! D50 D(1,7,8,12) 140.3179 -DE/DX = 0.0 ! ! D51 D(6,7,8,9) 62.6492 -DE/DX = 0.0 ! ! D52 D(6,7,8,12) -117.9505 -DE/DX = 0.0 ! ! D53 D(11,7,8,9) -166.9729 -DE/DX = 0.0 ! ! D54 D(11,7,8,12) 12.4273 -DE/DX = 0.0 ! ! D55 D(7,8,9,4) -0.0003 -DE/DX = 0.0 ! ! D56 D(7,8,9,13) 179.3458 -DE/DX = 0.0 ! ! D57 D(12,8,9,4) -179.3461 -DE/DX = 0.0 ! ! D58 D(12,8,9,13) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.310734 0.762712 0.000000 2 8 0 -1.096405 1.071921 0.000100 3 8 0 0.698319 -0.623296 -0.001074 4 6 0 1.249745 1.765873 -1.218513 5 6 0 2.658934 1.439123 -0.748890 6 6 0 2.658770 1.437884 0.750476 7 6 0 1.249489 1.763903 1.220328 8 6 0 0.923097 3.135642 0.677503 9 6 0 0.923234 3.136733 -0.673543 10 1 0 1.058538 1.613429 -2.285840 11 1 0 1.058055 1.609741 2.287368 12 1 0 0.717379 3.957193 1.341987 13 1 0 0.717653 3.959355 -1.336742 14 6 0 3.695608 1.200502 -1.547866 15 1 0 3.631518 1.215551 -2.626798 16 1 0 4.686696 0.966840 -1.183262 17 6 0 3.695258 1.197877 1.549284 18 1 0 4.686414 0.964765 1.184511 19 1 0 3.630930 1.211135 2.628226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440712 0.000000 3 O 1.439181 2.468764 0.000000 4 C 1.836531 2.733314 2.737582 0.000000 5 C 2.555858 3.846868 2.942246 1.520896 0.000000 6 C 2.555845 3.846860 2.942220 2.443327 1.499367 7 C 1.836531 2.733316 2.737577 2.438842 2.443325 8 C 2.542596 2.965840 3.826305 2.361746 2.815298 9 C 2.542596 2.965836 3.826306 1.510913 2.429035 10 H 2.551077 3.187873 3.217585 1.094982 2.225728 11 H 2.551078 3.187874 3.217582 3.514587 3.436683 12 H 3.488696 3.662686 4.773369 3.411958 3.805533 13 H 3.488694 3.662680 4.773371 2.260191 3.235075 14 C 3.747655 5.037472 3.834390 2.531870 1.330412 15 H 4.258255 5.410589 4.345048 2.821164 2.126604 16 H 4.537711 5.903867 4.453454 3.528786 2.126864 17 C 3.747620 5.037447 3.834309 3.736824 2.532542 18 H 4.537672 5.903838 4.453364 4.269308 2.841431 19 H 4.258210 5.410557 4.344947 4.557980 3.521600 6 7 8 9 10 6 C 0.000000 7 C 1.520895 0.000000 8 C 2.429047 1.510913 0.000000 9 C 2.815316 2.361748 1.351046 0.000000 10 H 3.436681 3.514587 3.334198 2.222220 0.000000 11 H 2.225727 1.094983 2.222218 3.334198 4.573210 12 H 3.235089 2.260191 1.076478 2.185839 4.332522 13 H 3.805553 3.411959 2.185839 1.076477 2.553499 14 C 2.532540 3.736819 4.047697 3.492777 2.769342 15 H 3.521598 4.557974 4.684090 3.852395 2.625792 16 H 2.841427 4.269303 4.725550 4.374002 3.846724 17 C 1.330415 2.531874 3.492823 4.047745 4.672596 18 H 2.126868 3.528790 4.374051 4.725604 5.062172 19 H 2.126607 2.821168 3.852455 4.684146 5.561213 11 12 13 14 15 11 H 0.000000 12 H 2.553495 0.000000 13 H 4.332520 2.678730 0.000000 14 C 4.672599 4.982012 4.064980 0.000000 15 H 5.561216 5.635607 4.205153 1.080939 0.000000 16 H 5.062176 5.574457 4.973128 1.081568 1.805285 17 C 2.769339 4.065041 4.982072 3.097151 4.176606 18 H 3.846723 4.973194 5.574527 2.916017 3.962547 19 H 2.625787 4.205238 5.635678 4.176606 5.255026 16 17 18 19 16 H 0.000000 17 C 2.916014 0.000000 18 H 2.367774 1.081569 0.000000 19 H 3.962545 1.080939 1.805286 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 16 0 -1.138186 -0.551255 -0.000527 2 8 0 -2.523407 -0.155256 -0.000160 3 8 0 -0.837424 -1.958657 -0.001854 4 6 0 -0.138873 0.391835 -1.219052 5 6 0 1.247375 -0.021867 -0.749699 6 6 0 1.247360 -0.023315 0.749667 7 6 0 -0.138883 0.389525 1.219789 8 6 0 -0.379539 1.778966 0.677205 9 6 0 -0.379538 1.780246 -0.673841 10 1 0 -0.339339 0.251717 -2.286369 11 1 0 -0.339360 0.247392 2.286838 12 1 0 -0.533739 2.611609 1.341835 13 1 0 -0.533736 2.614145 -1.336893 14 6 0 2.267108 -0.324290 -1.548873 15 1 0 2.203914 -0.305130 -2.627793 16 1 0 3.241827 -0.619103 -1.184460 17 6 0 2.267063 -0.327345 1.548276 18 1 0 3.241774 -0.621506 1.183313 19 1 0 2.203845 -0.310276 2.627231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958444 1.0121215 0.9740276 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C8H8O2S1|LH3115|24-Feb-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|S,0.31073444,0.76271185,0.|O,-1.09 640456,1.07192085,0.0001|O,0.69831944,-0.62329615,-0.001074|C,1.249745 44,1.76587285,-1.218513|C,2.65893444,1.43912285,-0.74889|C,2.65877044, 1.43788385,0.750476|C,1.24948944,1.76390285,1.220328|C,0.92309744,3.13 564185,0.677503|C,0.92323444,3.13673285,-0.673543|H,1.05853844,1.61342 885,-2.28584|H,1.05805544,1.60974085,2.287368|H,0.71737944,3.95719285, 1.341987|H,0.71765344,3.95935485,-1.336742|C,3.69560844,1.20050185,-1. 547866|H,3.63151844,1.21555085,-2.626798|H,4.68669644,0.96683985,-1.18 3262|C,3.69525844,1.19787685,1.549284|H,4.68641444,0.96476485,1.184511 |H,3.63093044,1.21113485,2.628226||Version=EM64W-G09RevD.01|State=1-A| HF=-0.0231009|RMSD=3.319e-009|RMSF=3.917e-005|Dipole=1.2044857,0.97746 42,0.0012273|PG=C01 [X(C8H8O2S1)]||@ IF YOU GIVE A BOY AND A PIG EVERYTHING THEY WANT, YOU'LL GET A BAD BOY AND A GOOD PIG. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 15:26:02 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\chelproductopt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.31073444,0.76271185,0. O,0,-1.09640456,1.07192085,0.0001 O,0,0.69831944,-0.62329615,-0.001074 C,0,1.24974544,1.76587285,-1.218513 C,0,2.65893444,1.43912285,-0.74889 C,0,2.65877044,1.43788385,0.750476 C,0,1.24948944,1.76390285,1.220328 C,0,0.92309744,3.13564185,0.677503 C,0,0.92323444,3.13673285,-0.673543 H,0,1.05853844,1.61342885,-2.28584 H,0,1.05805544,1.60974085,2.287368 H,0,0.71737944,3.95719285,1.341987 H,0,0.71765344,3.95935485,-1.336742 C,0,3.69560844,1.20050185,-1.547866 H,0,3.63151844,1.21555085,-2.626798 H,0,4.68669644,0.96683985,-1.183262 C,0,3.69525844,1.19787685,1.549284 H,0,4.68641444,0.96476485,1.184511 H,0,3.63093044,1.21113485,2.628226 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4392 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.8365 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.8365 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.5209 calculate D2E/DX2 analytically ! ! R6 R(4,9) 1.5109 calculate D2E/DX2 analytically ! ! R7 R(4,10) 1.095 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.4994 calculate D2E/DX2 analytically ! ! R9 R(5,14) 1.3304 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.5209 calculate D2E/DX2 analytically ! ! R11 R(6,17) 1.3304 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.5109 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.095 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.351 calculate D2E/DX2 analytically ! ! R15 R(8,12) 1.0765 calculate D2E/DX2 analytically ! ! R16 R(9,13) 1.0765 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.0816 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.0809 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.0166 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 112.4697 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 112.4698 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 112.821 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 112.8207 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 83.2083 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 98.715 calculate D2E/DX2 analytically ! ! A8 A(1,4,9) 98.383 calculate D2E/DX2 analytically ! ! A9 A(1,4,10) 118.7769 calculate D2E/DX2 analytically ! ! A10 A(5,4,9) 106.486 calculate D2E/DX2 analytically ! ! A11 A(5,4,10) 115.6496 calculate D2E/DX2 analytically ! ! A12 A(9,4,10) 116.114 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 107.9903 calculate D2E/DX2 analytically ! ! A14 A(4,5,14) 125.105 calculate D2E/DX2 analytically ! ! A15 A(6,5,14) 126.9046 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 107.9903 calculate D2E/DX2 analytically ! ! A17 A(5,6,17) 126.9045 calculate D2E/DX2 analytically ! ! A18 A(7,6,17) 125.1052 calculate D2E/DX2 analytically ! ! A19 A(1,7,6) 98.7143 calculate D2E/DX2 analytically ! ! A20 A(1,7,8) 98.3831 calculate D2E/DX2 analytically ! ! A21 A(1,7,11) 118.777 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 106.4868 calculate D2E/DX2 analytically ! ! A23 A(6,7,11) 115.6496 calculate D2E/DX2 analytically ! ! A24 A(8,7,11) 116.1138 calculate D2E/DX2 analytically ! ! A25 A(7,8,9) 111.099 calculate D2E/DX2 analytically ! ! A26 A(7,8,12) 120.8238 calculate D2E/DX2 analytically ! ! A27 A(9,8,12) 128.074 calculate D2E/DX2 analytically ! ! A28 A(4,9,8) 111.0989 calculate D2E/DX2 analytically ! ! A29 A(4,9,13) 120.8238 calculate D2E/DX2 analytically ! ! A30 A(8,9,13) 128.0741 calculate D2E/DX2 analytically ! ! A31 A(5,14,15) 123.4175 calculate D2E/DX2 analytically ! ! A32 A(5,14,16) 123.3894 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.1924 calculate D2E/DX2 analytically ! ! A34 A(6,17,18) 123.3895 calculate D2E/DX2 analytically ! ! A35 A(6,17,19) 123.4174 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 113.1924 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 167.9058 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,9) 59.6785 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,10) -66.3748 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -55.5818 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,9) -163.809 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,10) 70.1377 calculate D2E/DX2 analytically ! ! D7 D(7,1,4,5) 56.3589 calculate D2E/DX2 analytically ! ! D8 D(7,1,4,9) -51.8683 calculate D2E/DX2 analytically ! ! D9 D(7,1,4,10) -177.9216 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,6) -167.9065 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,8) -59.6786 calculate D2E/DX2 analytically ! ! D12 D(2,1,7,11) 66.3745 calculate D2E/DX2 analytically ! ! D13 D(3,1,7,6) 55.5812 calculate D2E/DX2 analytically ! ! D14 D(3,1,7,8) 163.8091 calculate D2E/DX2 analytically ! ! D15 D(3,1,7,11) -70.1378 calculate D2E/DX2 analytically ! ! D16 D(4,1,7,6) -56.3598 calculate D2E/DX2 analytically ! ! D17 D(4,1,7,8) 51.8682 calculate D2E/DX2 analytically ! ! D18 D(4,1,7,11) 177.9213 calculate D2E/DX2 analytically ! ! D19 D(1,4,5,6) -40.8821 calculate D2E/DX2 analytically ! ! D20 D(1,4,5,14) 139.1578 calculate D2E/DX2 analytically ! ! D21 D(9,4,5,6) 60.607 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,14) -119.353 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,6) -168.7519 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,14) 11.2881 calculate D2E/DX2 analytically ! ! D25 D(1,4,9,8) 39.0828 calculate D2E/DX2 analytically ! ! D26 D(1,4,9,13) -140.3179 calculate D2E/DX2 analytically ! ! D27 D(5,4,9,8) -62.6492 calculate D2E/DX2 analytically ! ! D28 D(5,4,9,13) 117.9501 calculate D2E/DX2 analytically ! ! D29 D(10,4,9,8) 166.9734 calculate D2E/DX2 analytically ! ! D30 D(10,4,9,13) -12.4273 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,7) -0.0018 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,17) -179.9627 calculate D2E/DX2 analytically ! ! D33 D(14,5,6,7) 179.9573 calculate D2E/DX2 analytically ! ! D34 D(14,5,6,17) -0.0036 calculate D2E/DX2 analytically ! ! D35 D(4,5,14,15) -0.0886 calculate D2E/DX2 analytically ! ! D36 D(4,5,14,16) -179.7648 calculate D2E/DX2 analytically ! ! D37 D(6,5,14,15) 179.9589 calculate D2E/DX2 analytically ! ! D38 D(6,5,14,16) 0.2827 calculate D2E/DX2 analytically ! ! D39 D(5,6,7,1) 40.8849 calculate D2E/DX2 analytically ! ! D40 D(5,6,7,8) -60.6042 calculate D2E/DX2 analytically ! ! D41 D(5,6,7,11) 168.7543 calculate D2E/DX2 analytically ! ! D42 D(17,6,7,1) -139.1533 calculate D2E/DX2 analytically ! ! D43 D(17,6,7,8) 119.3575 calculate D2E/DX2 analytically ! ! D44 D(17,6,7,11) -11.2839 calculate D2E/DX2 analytically ! ! D45 D(5,6,17,18) -0.2821 calculate D2E/DX2 analytically ! ! D46 D(5,6,17,19) -179.9581 calculate D2E/DX2 analytically ! ! D47 D(7,6,17,18) 179.7634 calculate D2E/DX2 analytically ! ! D48 D(7,6,17,19) 0.0874 calculate D2E/DX2 analytically ! ! D49 D(1,7,8,9) -39.0823 calculate D2E/DX2 analytically ! ! D50 D(1,7,8,12) 140.3179 calculate D2E/DX2 analytically ! ! D51 D(6,7,8,9) 62.6492 calculate D2E/DX2 analytically ! ! D52 D(6,7,8,12) -117.9505 calculate D2E/DX2 analytically ! ! D53 D(11,7,8,9) -166.9729 calculate D2E/DX2 analytically ! ! D54 D(11,7,8,12) 12.4273 calculate D2E/DX2 analytically ! ! D55 D(7,8,9,4) -0.0003 calculate D2E/DX2 analytically ! ! D56 D(7,8,9,13) 179.3458 calculate D2E/DX2 analytically ! ! D57 D(12,8,9,4) -179.3461 calculate D2E/DX2 analytically ! ! D58 D(12,8,9,13) 0.0001 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 16 0 0.310734 0.762712 0.000000 2 8 0 -1.096405 1.071921 0.000100 3 8 0 0.698319 -0.623296 -0.001074 4 6 0 1.249745 1.765873 -1.218513 5 6 0 2.658934 1.439123 -0.748890 6 6 0 2.658770 1.437884 0.750476 7 6 0 1.249489 1.763903 1.220328 8 6 0 0.923097 3.135642 0.677503 9 6 0 0.923234 3.136733 -0.673543 10 1 0 1.058538 1.613429 -2.285840 11 1 0 1.058055 1.609741 2.287368 12 1 0 0.717379 3.957193 1.341987 13 1 0 0.717653 3.959355 -1.336742 14 6 0 3.695608 1.200502 -1.547866 15 1 0 3.631518 1.215551 -2.626798 16 1 0 4.686696 0.966840 -1.183262 17 6 0 3.695258 1.197877 1.549284 18 1 0 4.686414 0.964765 1.184511 19 1 0 3.630930 1.211135 2.628226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 O 1.440712 0.000000 3 O 1.439181 2.468764 0.000000 4 C 1.836531 2.733314 2.737582 0.000000 5 C 2.555858 3.846868 2.942246 1.520896 0.000000 6 C 2.555845 3.846860 2.942220 2.443327 1.499367 7 C 1.836531 2.733316 2.737577 2.438842 2.443325 8 C 2.542596 2.965840 3.826305 2.361746 2.815298 9 C 2.542596 2.965836 3.826306 1.510913 2.429035 10 H 2.551077 3.187873 3.217585 1.094982 2.225728 11 H 2.551078 3.187874 3.217582 3.514587 3.436683 12 H 3.488696 3.662686 4.773369 3.411958 3.805533 13 H 3.488694 3.662680 4.773371 2.260191 3.235075 14 C 3.747655 5.037472 3.834390 2.531870 1.330412 15 H 4.258255 5.410589 4.345048 2.821164 2.126604 16 H 4.537711 5.903867 4.453454 3.528786 2.126864 17 C 3.747620 5.037447 3.834309 3.736824 2.532542 18 H 4.537672 5.903838 4.453364 4.269308 2.841431 19 H 4.258210 5.410557 4.344947 4.557980 3.521600 6 7 8 9 10 6 C 0.000000 7 C 1.520895 0.000000 8 C 2.429047 1.510913 0.000000 9 C 2.815316 2.361748 1.351046 0.000000 10 H 3.436681 3.514587 3.334198 2.222220 0.000000 11 H 2.225727 1.094983 2.222218 3.334198 4.573210 12 H 3.235089 2.260191 1.076478 2.185839 4.332522 13 H 3.805553 3.411959 2.185839 1.076477 2.553499 14 C 2.532540 3.736819 4.047697 3.492777 2.769342 15 H 3.521598 4.557974 4.684090 3.852395 2.625792 16 H 2.841427 4.269303 4.725550 4.374002 3.846724 17 C 1.330415 2.531874 3.492823 4.047745 4.672596 18 H 2.126868 3.528790 4.374051 4.725604 5.062172 19 H 2.126607 2.821168 3.852455 4.684146 5.561213 11 12 13 14 15 11 H 0.000000 12 H 2.553495 0.000000 13 H 4.332520 2.678730 0.000000 14 C 4.672599 4.982012 4.064980 0.000000 15 H 5.561216 5.635607 4.205153 1.080939 0.000000 16 H 5.062176 5.574457 4.973128 1.081568 1.805285 17 C 2.769339 4.065041 4.982072 3.097151 4.176606 18 H 3.846723 4.973194 5.574527 2.916017 3.962547 19 H 2.625787 4.205238 5.635678 4.176606 5.255026 16 17 18 19 16 H 0.000000 17 C 2.916014 0.000000 18 H 2.367774 1.081569 0.000000 19 H 3.962545 1.080939 1.805286 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 16 0 -1.138186 -0.551255 -0.000527 2 8 0 -2.523407 -0.155256 -0.000160 3 8 0 -0.837424 -1.958657 -0.001854 4 6 0 -0.138873 0.391835 -1.219052 5 6 0 1.247375 -0.021867 -0.749699 6 6 0 1.247360 -0.023315 0.749667 7 6 0 -0.138883 0.389525 1.219789 8 6 0 -0.379539 1.778966 0.677205 9 6 0 -0.379538 1.780246 -0.673841 10 1 0 -0.339339 0.251717 -2.286369 11 1 0 -0.339360 0.247392 2.286838 12 1 0 -0.533739 2.611609 1.341835 13 1 0 -0.533736 2.614145 -1.336893 14 6 0 2.267108 -0.324290 -1.548873 15 1 0 2.203914 -0.305130 -2.627793 16 1 0 3.241827 -0.619103 -1.184460 17 6 0 2.267063 -0.327345 1.548276 18 1 0 3.241774 -0.621506 1.183313 19 1 0 2.203845 -0.310276 2.627231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5958444 1.0121215 0.9740276 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom S1 Shell 1 SPD 6 bf 1 - 9 -2.150860547927 -1.041720287887 -0.000996005996 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 O2 Shell 2 SP 6 bf 10 - 13 -4.768547577360 -0.293391305574 -0.000301866507 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 O3 Shell 3 SP 6 bf 14 - 17 -1.582501852647 -3.701325465477 -0.003503583675 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 C4 Shell 4 SP 6 bf 18 - 21 -0.262432073830 0.740460994812 -2.303673847151 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 22 - 25 2.357196740983 -0.041323200591 -1.416725366102 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 26 - 29 2.357169338730 -0.044058733595 1.416665410542 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 C7 Shell 7 SP 6 bf 30 - 33 -0.262451032531 0.736095669144 2.305067186020 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 34 - 37 -0.717224491377 3.361758615798 1.279732449959 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 C9 Shell 9 SP 6 bf 38 - 41 -0.717223110799 3.364176835590 -1.273374183299 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 H10 Shell 10 S 6 bf 42 - 42 -0.641257943913 0.475676474997 -4.320611539472 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 H11 Shell 11 S 6 bf 43 - 43 -0.641298366294 0.467502580156 4.321498121983 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 H12 Shell 12 S 6 bf 44 - 44 -1.008621245396 4.935225409377 2.535701292685 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 45 - 45 -1.008614172916 4.940017615268 -2.526362308381 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 C14 Shell 14 SP 6 bf 46 - 49 4.284213948216 -0.612818613330 -2.926946146523 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 H15 Shell 15 S 6 bf 50 - 50 4.164793773568 -0.576612917771 -4.965808837116 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 51 - 51 6.126165968828 -1.169935493068 -2.238304394325 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 C17 Shell 17 SP 6 bf 52 - 55 4.284128447723 -0.618591783740 2.925818437519 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 H18 Shell 18 S 6 bf 56 - 56 6.126065395306 -1.174475996473 2.236137565516 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 4.164664195013 -0.586337602430 4.964746150731 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.0784775990 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lh3115\computational lab\3rdyear\TSS\ex3\internal ring\chelproductopt.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) = -0.231008972609E-01 A.U. after 2 cycles NFock= 1 Conv=0.65D-09 -V/T= 0.9993 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=2.18D-01 Max=3.45D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.08D-02 Max=4.53D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=7.81D-03 Max=7.71D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=1.63D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=4.10D-04 Max=3.22D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=8.82D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-05 Max=1.09D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.89D-06 Max=3.29D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 31 RMS=5.55D-07 Max=3.32D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 4 RMS=1.11D-07 Max=7.76D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.81D-08 Max=1.11D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.03D-09 Max=1.90D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. Isotropic polarizability for W= 0.000000 83.77 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 -- -1.20703 -1.11618 -1.06853 -1.01440 -0.99088 Alpha occ. eigenvalues -- -0.89252 -0.88941 -0.78557 -0.72849 -0.72224 Alpha occ. eigenvalues -- -0.65186 -0.64570 -0.60785 -0.57640 -0.56061 Alpha occ. eigenvalues -- -0.55331 -0.53201 -0.52833 -0.51727 -0.51108 Alpha occ. eigenvalues -- -0.47354 -0.46334 -0.45032 -0.43592 -0.43059 Alpha occ. eigenvalues -- -0.42147 -0.41255 -0.38313 -0.36095 Alpha virt. eigenvalues -- -0.01133 0.00981 0.01097 0.05087 0.08834 Alpha virt. eigenvalues -- 0.09103 0.10562 0.11556 0.12178 0.13338 Alpha virt. eigenvalues -- 0.13826 0.14035 0.17702 0.18806 0.19266 Alpha virt. eigenvalues -- 0.19609 0.20043 0.20524 0.20529 0.20685 Alpha virt. eigenvalues -- 0.21344 0.21607 0.22473 0.30446 0.30926 Alpha virt. eigenvalues -- 0.31461 0.32904 0.34963 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.20703 -1.11618 -1.06853 -1.01440 -0.99088 1 1 S 1S 0.57098 0.29110 0.00463 -0.00313 0.00000 2 1PX 0.00196 -0.21148 0.28628 -0.14959 0.00000 3 1PY 0.00490 -0.20149 -0.33004 0.04729 -0.00010 4 1PZ 0.00001 -0.00019 -0.00031 0.00004 0.10783 5 1D 0 -0.03575 -0.04225 -0.00183 -0.00788 0.00002 6 1D+1 -0.00001 -0.00004 0.00000 -0.00001 0.01490 7 1D-1 0.00006 0.00007 0.00009 -0.00003 0.01109 8 1D+2 -0.00151 -0.00374 -0.08964 0.04784 0.00001 9 1D-2 -0.01596 -0.04700 0.00339 -0.01460 -0.00001 10 2 O 1S 0.26779 0.35306 -0.52077 0.30273 0.00000 11 1PX 0.19845 0.16268 -0.18683 0.08301 0.00000 12 1PY -0.04829 -0.09015 0.01042 -0.03209 -0.00002 13 1PZ -0.00004 -0.00008 0.00001 -0.00003 0.02283 14 3 O 1S 0.26564 0.36023 0.55245 -0.16224 -0.00001 15 1PX -0.03521 -0.07928 -0.00510 -0.00768 0.00000 16 1PY 0.19993 0.17100 0.19765 -0.05201 -0.00003 17 1PZ 0.00019 0.00016 0.00019 -0.00005 0.02578 18 4 C 1S 0.28666 -0.21774 -0.01138 -0.06560 -0.30238 19 1PX -0.01952 -0.07474 0.06653 0.08660 -0.07866 20 1PY -0.01579 -0.06411 -0.07121 -0.08545 0.00877 21 1PZ 0.12665 -0.07008 -0.00998 -0.04018 0.03343 22 5 C 1S 0.19744 -0.27159 0.15218 0.32947 -0.32684 23 1PX -0.08802 0.03571 0.02060 0.15820 -0.02711 24 1PY 0.01837 -0.03011 -0.02947 -0.05852 0.00691 25 1PZ 0.04532 -0.04357 0.01826 0.00506 0.21411 26 6 C 1S 0.19744 -0.27159 0.15218 0.32946 0.32685 27 1PX -0.08802 0.03571 0.02060 0.15820 0.02711 28 1PY 0.01846 -0.03020 -0.02943 -0.05852 -0.00733 29 1PZ -0.04529 0.04352 -0.01831 -0.00518 0.21410 30 7 C 1S 0.28666 -0.21774 -0.01137 -0.06561 0.30238 31 1PX -0.01951 -0.07474 0.06653 0.08660 0.07866 32 1PY -0.01555 -0.06424 -0.07123 -0.08553 -0.00884 33 1PZ -0.12668 0.06996 0.00984 0.04002 0.03342 34 8 C 1S 0.21934 -0.26165 -0.14037 -0.27622 0.11061 35 1PX 0.00854 -0.03123 0.02176 0.01391 0.01803 36 1PY -0.10008 0.06776 0.01472 0.00980 -0.05500 37 1PZ -0.06309 0.07191 0.04383 0.08778 0.08168 38 9 C 1S 0.21934 -0.26165 -0.14037 -0.27622 -0.11062 39 1PX 0.00854 -0.03123 0.02176 0.01391 -0.01803 40 1PY -0.10020 0.06790 0.01480 0.00997 0.05485 41 1PZ 0.06290 -0.07178 -0.04380 -0.08776 0.08178 42 10 H 1S 0.07889 -0.05858 -0.00122 -0.00986 -0.14875 43 11 H 1S 0.07889 -0.05858 -0.00121 -0.00986 0.14876 44 12 H 1S 0.05171 -0.07509 -0.04734 -0.09821 0.05411 45 13 H 1S 0.05171 -0.07509 -0.04734 -0.09821 -0.05412 46 14 C 1S 0.04667 -0.11875 0.10516 0.34768 -0.37301 47 1PX -0.03673 0.05376 -0.03287 -0.06588 0.10827 48 1PY 0.00956 -0.02009 0.00420 0.01695 -0.03243 49 1PZ 0.02420 -0.04615 0.03482 0.09110 -0.02740 50 15 H 1S 0.01475 -0.03774 0.03373 0.11958 -0.16282 51 16 H 1S 0.01207 -0.04023 0.04112 0.14901 -0.12109 52 17 C 1S 0.04667 -0.11875 0.10517 0.34766 0.37302 53 1PX -0.03673 0.05375 -0.03287 -0.06587 -0.10827 54 1PY 0.00961 -0.02018 0.00427 0.01713 0.03249 55 1PZ -0.02418 0.04612 -0.03481 -0.09106 -0.02734 56 18 H 1S 0.01207 -0.04023 0.04112 0.14900 0.12109 57 19 H 1S 0.01475 -0.03773 0.03374 0.11957 0.16282 6 7 8 9 10 O O O O O Eigenvalues -- -0.89252 -0.88941 -0.78557 -0.72849 -0.72224 1 1 S 1S -0.14045 0.00001 -0.19610 0.34270 0.00000 2 1PX -0.13571 0.00001 -0.07481 0.07612 0.00000 3 1PY -0.13564 -0.00015 -0.08963 0.07673 -0.00013 4 1PZ -0.00011 0.16850 -0.00009 0.00007 0.13586 5 1D 0 -0.02416 0.00004 -0.02685 0.00543 0.00000 6 1D+1 -0.00002 0.01828 -0.00001 0.00001 0.02131 7 1D-1 0.00006 0.02270 0.00003 -0.00001 0.00200 8 1D+2 -0.02371 0.00002 0.01464 -0.00207 0.00000 9 1D-2 -0.02256 -0.00002 -0.01219 0.00732 -0.00002 10 2 O 1S 0.11186 -0.00001 0.24055 -0.34249 0.00000 11 1PX -0.02302 0.00000 -0.07760 0.19359 0.00000 12 1PY -0.02644 -0.00004 -0.01875 -0.01760 -0.00004 13 1PZ -0.00002 0.04783 -0.00002 -0.00002 0.04447 14 3 O 1S 0.25596 -0.00002 0.15345 -0.32841 0.00000 15 1PX -0.04856 0.00000 -0.00207 -0.00809 0.00000 16 1PY -0.00578 -0.00004 -0.06423 0.18944 -0.00006 17 1PZ 0.00000 0.04202 -0.00006 0.00018 0.06771 18 4 C 1S -0.20464 -0.37288 -0.17266 -0.22401 -0.13785 19 1PX -0.02043 0.06576 0.17178 -0.13090 -0.10582 20 1PY 0.14936 -0.07681 0.02693 -0.08979 0.25506 21 1PZ -0.03861 0.03015 0.10018 0.24187 0.02187 22 5 C 1S -0.05777 0.06806 0.27211 -0.00592 -0.15985 23 1PX 0.20731 0.18319 -0.03596 0.10295 0.12596 24 1PY -0.01904 -0.06215 0.03563 -0.07846 0.00344 25 1PZ -0.07372 -0.05595 0.27409 0.16497 0.07909 26 6 C 1S -0.05777 -0.06805 0.27211 -0.00592 0.15985 27 1PX 0.20728 -0.18322 -0.03595 0.10295 -0.12596 28 1PY -0.01918 0.06227 0.03616 -0.07814 -0.00358 29 1PZ 0.07368 -0.05584 -0.27402 -0.16512 0.07908 30 7 C 1S -0.20457 0.37292 -0.17267 -0.22402 0.13784 31 1PX -0.02044 -0.06576 0.17178 -0.13090 0.10582 32 1PY 0.14930 0.07673 0.02712 -0.08933 -0.25511 33 1PZ 0.03890 0.03029 -0.10013 -0.24204 0.02138 34 8 C 1S 0.36869 0.24167 0.04449 0.00583 -0.32619 35 1PX -0.02666 0.00499 0.05315 -0.06571 0.02600 36 1PY 0.15545 -0.07610 0.08293 0.04852 -0.08502 37 1PZ -0.14680 0.17199 -0.08299 -0.16072 -0.22799 38 9 C 1S 0.36865 -0.24172 0.04449 0.00583 0.32620 39 1PX -0.02666 -0.00499 0.05314 -0.06571 -0.02600 40 1PY 0.15518 0.07575 0.08277 0.04821 0.08546 41 1PZ 0.14713 0.17211 0.08314 0.16081 -0.22782 42 10 H 1S -0.07572 -0.18379 -0.15510 -0.22552 -0.08236 43 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C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83453 52 17 C 1S 0.00000 1.11967 53 1PX 0.00000 0.00000 1.07606 54 1PY 0.00000 0.00000 0.00000 1.03863 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.11397 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83453 57 19 H 1S 0.00000 0.83571 Gross orbital populations: 1 1 1 S 1S 1.27541 2 1PX 0.67143 3 1PY 0.66637 4 1PZ 0.69525 5 1D 0 0.03073 6 1D+1 0.06899 7 1D-1 0.06919 8 1D+2 0.10008 9 1D-2 0.11599 10 2 O 1S 1.87803 11 1PX 1.39619 12 1PY 1.78368 13 1PZ 1.81094 14 3 O 1S 1.87739 15 1PX 1.79685 16 1PY 1.38266 17 1PZ 1.80843 18 4 C 1S 1.14998 19 1PX 1.11777 20 1PY 1.10665 21 1PZ 1.19015 22 5 C 1S 1.09441 23 1PX 0.92797 24 1PY 0.96962 25 1PZ 0.94515 26 6 C 1S 1.09441 27 1PX 0.92798 28 1PY 0.96964 29 1PZ 0.94513 30 7 C 1S 1.14998 31 1PX 1.11777 32 1PY 1.10648 33 1PZ 1.19032 34 8 C 1S 1.11500 35 1PX 1.01126 36 1PY 0.99906 37 1PZ 1.00190 38 9 C 1S 1.11500 39 1PX 1.01126 40 1PY 0.99929 41 1PZ 1.00167 42 10 H 1S 0.80244 43 11 H 1S 0.80244 44 12 H 1S 0.83625 45 13 H 1S 0.83625 46 14 C 1S 1.11967 47 1PX 1.07606 48 1PY 1.03870 49 1PZ 1.11391 50 15 H 1S 0.83571 51 16 H 1S 0.83453 52 17 C 1S 1.11967 53 1PX 1.07606 54 1PY 1.03863 55 1PZ 1.11397 56 18 H 1S 0.83453 57 19 H 1S 0.83571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 3.693443 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.868851 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.865330 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.564554 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.937157 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.937163 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 4.564553 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.127215 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127215 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.802437 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.802437 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.836253 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 O 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 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 0.836253 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.348335 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.835708 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834528 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.348331 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834528 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 S 0.000000 2 O 0.000000 3 O 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 C 0.000000 18 H 0.000000 19 H 0.835708 Mulliken charges: 1 1 S 2.306557 2 O -0.868851 3 O -0.865330 4 C -0.564554 5 C 0.062843 6 C 0.062837 7 C -0.564553 8 C -0.127215 9 C -0.127215 10 H 0.197563 11 H 0.197563 12 H 0.163747 13 H 0.163747 14 C -0.348335 15 H 0.164292 16 H 0.165472 17 C -0.348331 18 H 0.165472 19 H 0.164292 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 2.306557 2 O -0.868851 3 O -0.865330 4 C -0.366990 5 C 0.062843 6 C 0.062837 7 C -0.366989 8 C 0.036532 9 C 0.036532 14 C -0.018571 17 C -0.018567 APT charges: 1 1 S 3.093431 2 O -1.193145 3 O -1.158601 4 C -0.748812 5 C 0.149049 6 C 0.149037 7 C -0.748845 8 C -0.108212 9 C -0.108192 10 H 0.215128 11 H 0.215138 12 H 0.190320 13 H 0.190321 14 C -0.464465 15 H 0.215572 16 H 0.180587 17 C -0.464458 18 H 0.180586 19 H 0.215572 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 S 3.093431 2 O -1.193145 3 O -1.158601 4 C -0.533684 5 C 0.149049 6 C 0.149037 7 C -0.533707 8 C 0.082108 9 C 0.082129 14 C -0.068307 17 C -0.068300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2099 Y= 2.2895 Z= 0.0030 Tot= 3.9428 N-N= 3.520784775990D+02 E-N=-6.317025812851D+02 KE=-3.463763986284D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.207034 -1.069098 2 O -1.116183 -0.999026 3 O -1.068531 -0.890779 4 O -1.014399 -0.981653 5 O -0.990878 -0.996151 6 O -0.892523 -0.869126 7 O -0.889410 -0.900189 8 O -0.785574 -0.768984 9 O -0.728487 -0.674402 10 O -0.722241 -0.726465 11 O -0.651861 -0.632889 12 O -0.645700 -0.608384 13 O -0.607846 -0.572968 14 O -0.576404 -0.505920 15 O -0.560613 -0.489390 16 O -0.553308 -0.482541 17 O -0.532007 -0.408688 18 O -0.528330 -0.494771 19 O -0.517266 -0.508823 20 O -0.511080 -0.459816 21 O -0.473537 -0.449512 22 O -0.463338 -0.427760 23 O -0.450318 -0.389126 24 O -0.435915 -0.273444 25 O -0.430589 -0.308213 26 O -0.421469 -0.339369 27 O -0.412545 -0.348484 28 O -0.383129 -0.378145 29 O -0.360951 -0.364703 30 V -0.011326 -0.275762 31 V 0.009813 -0.280385 32 V 0.010975 -0.221894 33 V 0.050868 -0.257205 34 V 0.088343 -0.134105 35 V 0.091035 -0.210103 36 V 0.105621 -0.170185 37 V 0.115557 -0.211772 38 V 0.121777 -0.231212 39 V 0.133380 -0.082548 40 V 0.138257 -0.232093 41 V 0.140347 -0.149183 42 V 0.177019 -0.221963 43 V 0.188063 -0.244548 44 V 0.192662 -0.174401 45 V 0.196093 -0.209507 46 V 0.200430 -0.247177 47 V 0.205245 -0.253177 48 V 0.205287 -0.242457 49 V 0.206854 -0.234137 50 V 0.213439 -0.224245 51 V 0.216067 -0.265083 52 V 0.224733 -0.252697 53 V 0.304465 -0.126252 54 V 0.309264 -0.123163 55 V 0.314614 -0.118749 56 V 0.329040 -0.082287 57 V 0.349634 -0.042470 Total kinetic energy from orbitals=-3.463763986284D+01 Exact polarizability: 90.538 -14.075 63.389 -0.013 -0.037 97.369 Approx polarizability: 64.402 -13.800 48.147 -0.013 -0.027 72.996 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0480 -0.0473 -0.0031 3.0992 3.9270 4.6375 Low frequencies --- 86.9524 138.9753 174.7347 Diagonal vibrational polarizability: 41.1183803 31.2673809 36.1173225 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 -- 86.9522 138.9752 174.7347 Red. masses -- 3.7069 5.5090 10.2844 Frc consts -- 0.0165 0.0627 0.1850 IR Inten -- 0.5075 3.8643 0.1687 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.04 0.06 0.04 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.02 0.00 -0.19 0.00 0.00 0.00 0.56 3 8 0.00 0.00 0.14 0.31 0.09 0.00 0.00 0.00 -0.48 4 6 -0.01 -0.07 -0.02 -0.03 0.13 0.00 0.01 -0.06 -0.05 5 6 0.02 0.04 -0.01 -0.05 0.04 0.00 0.01 -0.02 0.03 6 6 -0.02 -0.04 -0.01 -0.05 0.04 0.00 -0.01 0.02 0.03 7 6 0.01 0.07 -0.02 -0.03 0.13 0.00 -0.01 0.06 -0.05 8 6 0.02 0.04 -0.10 -0.03 0.12 0.00 0.00 0.03 -0.16 9 6 -0.02 -0.04 -0.10 -0.03 0.12 0.00 0.00 -0.03 -0.16 10 1 -0.02 -0.14 -0.01 -0.03 0.14 0.00 0.06 -0.17 -0.04 11 1 0.02 0.14 -0.01 -0.03 0.14 0.00 -0.06 0.17 -0.04 12 1 0.04 0.08 -0.15 -0.04 0.12 0.00 -0.02 0.07 -0.21 13 1 -0.04 -0.08 -0.15 -0.04 0.12 0.00 0.02 -0.07 -0.21 14 6 0.09 0.28 -0.01 -0.13 -0.22 -0.01 0.08 0.00 0.12 15 1 0.12 0.36 -0.01 -0.16 -0.30 -0.01 0.17 -0.05 0.11 16 1 0.13 0.41 0.00 -0.18 -0.38 -0.01 0.07 0.06 0.20 17 6 -0.09 -0.28 -0.01 -0.13 -0.22 0.01 -0.08 0.00 0.12 18 1 -0.13 -0.41 0.00 -0.18 -0.38 0.01 -0.07 -0.06 0.20 19 1 -0.12 -0.36 -0.01 -0.16 -0.30 0.01 -0.17 0.05 0.11 4 5 6 A A A Frequencies -- 237.7695 291.7772 345.5027 Red. masses -- 4.1441 2.7615 4.3346 Frc consts -- 0.1380 0.1385 0.3049 IR Inten -- 12.3591 2.8344 32.9305 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 -0.01 0.00 -0.05 0.02 0.00 0.00 0.00 -0.07 2 8 0.12 0.18 0.00 -0.08 -0.07 0.00 0.00 0.00 0.19 3 8 -0.09 -0.04 0.00 0.01 0.04 0.00 0.00 0.00 0.21 4 6 0.06 0.02 -0.01 -0.02 0.01 -0.01 0.04 0.10 -0.10 5 6 0.06 0.10 0.00 -0.04 -0.01 0.00 0.04 0.03 -0.16 6 6 0.06 0.10 0.00 -0.04 -0.01 0.00 -0.04 -0.03 -0.16 7 6 0.06 0.02 0.01 -0.02 0.01 0.01 -0.04 -0.10 -0.10 8 6 -0.25 -0.03 0.00 0.00 0.01 0.00 -0.07 -0.07 0.06 9 6 -0.25 -0.03 0.00 0.00 0.01 0.00 0.07 0.07 0.06 10 1 0.09 0.00 -0.01 -0.01 0.01 -0.01 0.01 0.24 -0.10 11 1 0.09 0.00 0.01 -0.01 0.01 0.01 -0.01 -0.24 -0.10 12 1 -0.50 -0.08 0.00 0.02 0.02 0.00 -0.17 -0.15 0.15 13 1 -0.50 -0.08 0.00 0.02 0.02 0.00 0.17 0.15 0.15 14 6 0.04 -0.12 0.05 0.13 -0.03 0.22 0.16 -0.05 0.00 15 1 0.06 -0.25 0.05 0.39 -0.08 0.21 0.39 -0.05 -0.01 16 1 0.00 -0.17 0.10 0.04 0.00 0.47 0.06 -0.13 0.22 17 6 0.04 -0.12 -0.05 0.13 -0.02 -0.22 -0.16 0.05 0.00 18 1 0.00 -0.17 -0.10 0.04 0.00 -0.47 -0.06 0.13 0.22 19 1 0.06 -0.25 -0.05 0.39 -0.08 -0.21 -0.39 0.05 -0.01 7 8 9 A A A Frequencies -- 364.3571 393.0149 401.8002 Red. masses -- 9.4115 2.4938 6.0993 Frc consts -- 0.7361 0.2269 0.5802 IR Inten -- 33.2145 2.4833 17.0919 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.07 0.00 0.00 0.00 0.00 -0.11 0.15 0.00 2 8 0.05 0.35 0.00 0.00 0.00 -0.04 -0.23 -0.18 0.00 3 8 0.45 0.19 0.00 0.00 0.00 -0.02 -0.01 0.20 0.00 4 6 -0.06 -0.13 -0.05 -0.08 0.02 -0.02 0.14 -0.02 0.03 5 6 -0.11 -0.24 -0.01 -0.04 0.03 -0.06 0.18 -0.06 0.00 6 6 -0.11 -0.24 0.00 0.04 -0.03 -0.06 0.18 -0.06 0.00 7 6 -0.06 -0.13 0.05 0.08 -0.02 -0.02 0.14 -0.02 -0.03 8 6 -0.10 -0.15 0.00 0.21 0.02 0.02 -0.11 -0.07 0.00 9 6 -0.10 -0.15 0.00 -0.21 -0.02 0.02 -0.11 -0.07 0.00 10 1 -0.06 -0.14 -0.05 -0.10 0.01 -0.02 0.23 -0.08 0.01 11 1 -0.06 -0.14 0.05 0.10 -0.01 -0.02 0.23 -0.08 -0.01 12 1 -0.18 -0.15 -0.02 0.54 0.05 0.05 -0.37 -0.12 0.00 13 1 -0.18 -0.15 0.02 -0.54 -0.05 0.05 -0.37 -0.12 0.00 14 6 -0.01 0.06 0.02 0.04 -0.02 0.07 0.11 -0.03 -0.12 15 1 0.09 0.30 0.02 0.23 -0.06 0.06 -0.02 0.04 -0.12 16 1 -0.01 0.07 0.04 -0.03 -0.04 0.25 0.15 -0.06 -0.27 17 6 -0.01 0.06 -0.02 -0.04 0.02 0.07 0.11 -0.03 0.12 18 1 -0.01 0.07 -0.04 0.03 0.04 0.25 0.15 -0.06 0.27 19 1 0.09 0.30 -0.02 -0.23 0.06 0.06 -0.02 0.04 0.12 10 11 12 A A A Frequencies -- 438.6625 463.4939 544.3258 Red. masses -- 5.3439 2.4124 2.0605 Frc consts -- 0.6059 0.3053 0.3597 IR Inten -- 107.6453 18.5292 40.0238 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.23 -0.06 -0.01 0.00 0.00 0.00 -0.10 2 8 0.00 0.00 -0.15 -0.06 0.06 0.00 0.00 0.00 0.02 3 8 0.00 0.00 -0.17 0.08 0.03 0.00 0.00 0.00 0.02 4 6 -0.03 -0.06 0.07 -0.03 -0.08 0.00 -0.04 -0.08 0.01 5 6 0.02 -0.06 -0.19 0.05 0.17 0.00 -0.03 -0.11 -0.01 6 6 -0.02 0.06 -0.19 0.05 0.17 0.00 0.03 0.11 -0.01 7 6 0.03 0.06 0.07 -0.03 -0.08 0.00 0.04 0.08 0.02 8 6 -0.09 0.03 0.07 0.05 -0.07 0.00 0.00 0.05 0.09 9 6 0.09 -0.03 0.07 0.05 -0.07 0.00 0.00 -0.05 0.09 10 1 -0.29 -0.11 0.12 -0.02 -0.13 0.01 -0.03 0.04 -0.01 11 1 0.29 0.11 0.12 -0.02 -0.13 -0.01 0.03 -0.04 -0.01 12 1 -0.23 0.03 0.03 0.18 -0.05 0.00 -0.02 0.08 0.05 13 1 0.23 -0.03 0.03 0.18 -0.05 0.00 0.02 -0.08 0.05 14 6 0.16 -0.03 -0.05 -0.01 -0.03 0.00 0.01 0.01 0.00 15 1 0.33 -0.18 -0.06 -0.15 -0.53 0.00 -0.08 -0.38 0.00 16 1 0.13 0.12 0.15 0.08 0.28 0.00 0.15 0.52 0.03 17 6 -0.16 0.03 -0.05 -0.01 -0.03 0.00 -0.01 -0.01 0.00 18 1 -0.13 -0.12 0.15 0.08 0.28 0.00 -0.15 -0.52 0.03 19 1 -0.33 0.18 -0.06 -0.15 -0.53 0.00 0.08 0.38 0.00 13 14 15 A A A Frequencies -- 557.3636 574.3203 627.1163 Red. masses -- 3.3261 5.0021 1.6043 Frc consts -- 0.6088 0.9721 0.3717 IR Inten -- 2.1926 137.9374 3.6017 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.18 0.17 0.00 -0.01 -0.03 0.00 2 8 0.00 0.00 0.04 0.12 -0.16 0.00 0.00 0.02 0.00 3 8 0.00 0.00 0.00 -0.15 0.14 0.00 0.01 -0.03 0.00 4 6 0.15 -0.06 0.06 -0.05 -0.07 -0.10 0.01 0.05 0.05 5 6 0.17 -0.01 0.01 -0.09 -0.04 -0.01 -0.01 -0.11 0.00 6 6 -0.17 0.01 0.01 -0.09 -0.04 0.01 -0.01 -0.11 0.00 7 6 -0.15 0.06 0.06 -0.05 -0.08 0.10 0.01 0.05 -0.05 8 6 0.09 0.09 0.07 -0.01 -0.11 0.01 -0.02 0.09 0.00 9 6 -0.09 -0.09 0.07 -0.01 -0.11 -0.01 -0.02 0.09 0.00 10 1 0.21 -0.04 0.04 -0.09 -0.11 -0.09 0.01 0.11 0.04 11 1 -0.21 0.04 0.04 -0.09 -0.11 0.09 0.01 0.11 -0.04 12 1 0.34 0.19 0.01 0.03 -0.07 -0.03 -0.13 0.04 0.03 13 1 -0.34 -0.19 0.01 0.03 -0.07 0.03 -0.13 0.04 -0.03 14 6 0.10 -0.04 -0.11 -0.06 0.02 0.03 0.02 0.00 -0.01 15 1 -0.07 0.12 -0.10 -0.14 -0.36 0.02 -0.10 -0.39 -0.01 16 1 0.13 -0.19 -0.33 0.06 0.45 0.07 0.18 0.50 -0.02 17 6 -0.10 0.04 -0.11 -0.06 0.02 -0.03 0.02 0.00 0.01 18 1 -0.13 0.19 -0.33 0.06 0.45 -0.07 0.18 0.50 0.02 19 1 0.07 -0.12 -0.10 -0.14 -0.36 -0.03 -0.10 -0.39 0.01 16 17 18 A A A Frequencies -- 651.6967 742.9527 753.8242 Red. masses -- 1.6738 3.1228 4.3458 Frc consts -- 0.4188 1.0156 1.4550 IR Inten -- 16.9380 63.5559 10.0684 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.06 0.04 0.04 0.00 0.00 0.00 -0.07 2 8 0.00 0.00 -0.01 0.04 -0.01 0.00 0.00 0.00 0.01 3 8 0.00 0.00 0.00 -0.01 0.03 0.00 0.00 0.00 0.01 4 6 0.06 0.09 -0.02 -0.13 -0.10 0.19 -0.07 -0.10 0.07 5 6 0.04 0.06 0.02 0.06 -0.01 -0.01 0.07 0.33 -0.03 6 6 -0.04 -0.06 0.02 0.06 -0.01 0.01 -0.07 -0.33 -0.03 7 6 -0.06 -0.09 -0.02 -0.13 -0.10 -0.19 0.07 0.10 0.07 8 6 0.03 -0.06 -0.05 -0.09 0.08 -0.01 -0.02 0.08 0.03 9 6 -0.03 0.06 -0.05 -0.09 0.08 0.01 0.02 -0.08 0.03 10 1 0.09 0.05 -0.02 -0.26 -0.20 0.22 -0.13 -0.20 0.08 11 1 -0.09 -0.05 -0.02 -0.26 -0.20 -0.22 0.13 0.20 0.08 12 1 0.13 -0.10 0.02 0.44 0.04 0.16 -0.30 0.13 -0.10 13 1 -0.13 0.10 0.02 0.44 0.04 -0.16 0.30 -0.13 -0.10 14 6 0.01 -0.01 -0.01 0.06 -0.02 -0.03 -0.02 -0.02 0.00 15 1 -0.20 -0.46 -0.01 0.12 0.04 -0.03 0.00 -0.39 0.00 16 1 0.15 0.39 -0.08 0.04 -0.11 -0.01 -0.07 -0.04 0.12 17 6 -0.01 0.01 -0.01 0.06 -0.02 0.03 0.02 0.02 0.00 18 1 -0.15 -0.39 -0.08 0.04 -0.11 0.01 0.07 0.04 0.12 19 1 0.20 0.46 -0.01 0.12 0.03 0.03 0.00 0.39 0.00 19 20 21 A A A Frequencies -- 840.7573 851.3120 864.2157 Red. masses -- 2.3403 4.8199 1.5263 Frc consts -- 0.9747 2.0581 0.6716 IR Inten -- 17.1024 63.9309 17.8107 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 0.00 0.00 0.00 -0.10 0.01 0.00 0.00 2 8 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 3 8 0.00 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 4 6 0.04 -0.06 0.14 -0.11 0.02 0.26 -0.05 -0.02 0.01 5 6 -0.01 0.02 0.11 0.07 -0.06 0.00 0.00 0.02 -0.08 6 6 -0.01 0.02 -0.11 -0.07 0.06 0.00 0.00 0.02 0.08 7 6 0.04 -0.06 -0.14 0.11 -0.02 0.26 -0.05 -0.02 -0.01 8 6 0.08 0.03 0.00 0.05 -0.20 -0.12 0.08 0.02 0.00 9 6 0.08 0.03 0.00 -0.05 0.20 -0.12 0.08 0.02 0.00 10 1 0.10 -0.18 0.14 -0.32 -0.21 0.31 -0.27 -0.04 0.05 11 1 0.10 -0.18 -0.14 0.32 0.21 0.31 -0.27 -0.04 -0.05 12 1 -0.47 -0.18 0.12 -0.04 -0.23 -0.08 -0.51 -0.10 0.00 13 1 -0.47 -0.18 -0.12 0.04 0.23 -0.08 -0.51 -0.10 0.00 14 6 -0.07 0.02 0.11 0.09 -0.03 -0.03 0.02 0.00 -0.08 15 1 -0.29 0.11 0.11 0.05 0.03 -0.04 0.30 -0.07 -0.08 16 1 -0.03 -0.03 -0.06 0.12 -0.02 -0.12 -0.06 -0.02 0.16 17 6 -0.07 0.02 -0.11 -0.09 0.03 -0.03 0.02 -0.01 0.08 18 1 -0.03 -0.03 0.06 -0.12 0.02 -0.12 -0.06 -0.02 -0.16 19 1 -0.29 0.11 -0.11 -0.05 -0.03 -0.04 0.30 -0.07 0.08 22 23 24 A A A Frequencies -- 924.9712 950.2394 956.4797 Red. masses -- 1.6532 1.5712 1.6204 Frc consts -- 0.8334 0.8359 0.8734 IR Inten -- 0.8963 1.8624 2.5704 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 4 6 -0.08 -0.01 -0.08 0.09 -0.02 0.07 -0.05 -0.01 -0.03 5 6 0.03 0.00 0.02 -0.03 0.00 0.00 0.01 0.02 0.00 6 6 -0.03 0.00 0.02 -0.03 0.00 0.00 -0.01 -0.02 0.00 7 6 0.08 0.01 -0.08 0.09 -0.02 -0.07 0.05 0.01 -0.03 8 6 0.07 0.01 0.02 -0.02 -0.01 0.00 -0.14 -0.02 0.01 9 6 -0.07 -0.01 0.02 -0.02 -0.01 0.00 0.14 0.02 0.01 10 1 -0.16 0.00 -0.06 0.32 0.00 0.01 -0.24 -0.04 0.01 11 1 0.16 0.00 -0.06 0.32 0.00 -0.01 0.24 0.04 0.01 12 1 -0.37 -0.14 0.10 0.15 -0.06 0.09 0.56 0.09 0.04 13 1 0.37 0.14 0.10 0.15 -0.06 -0.09 -0.56 -0.09 0.04 14 6 0.07 -0.02 0.06 -0.09 0.03 -0.06 0.03 -0.01 0.04 15 1 -0.32 0.09 0.05 0.34 -0.10 -0.05 -0.20 0.04 0.04 16 1 0.18 -0.07 -0.36 -0.21 0.08 0.40 0.09 -0.05 -0.19 17 6 -0.07 0.02 0.06 -0.09 0.03 0.06 -0.03 0.01 0.04 18 1 -0.18 0.07 -0.36 -0.21 0.08 -0.40 -0.09 0.05 -0.19 19 1 0.32 -0.09 0.05 0.34 -0.10 0.05 0.20 -0.04 0.04 25 26 27 A A A Frequencies -- 1031.1190 1032.4813 1037.2565 Red. masses -- 1.3636 5.9146 1.3626 Frc consts -- 0.8542 3.7148 0.8637 IR Inten -- 0.1532 326.5137 69.9398 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.14 -0.13 0.00 -0.01 -0.01 0.00 2 8 0.00 0.00 0.00 0.33 -0.08 0.00 0.02 0.00 0.00 3 8 0.00 0.00 0.00 -0.07 0.33 0.00 0.00 0.03 0.00 4 6 -0.01 0.00 0.01 -0.05 0.03 0.07 0.01 0.01 -0.01 5 6 -0.01 -0.04 0.00 0.01 0.01 -0.01 0.01 0.03 0.00 6 6 0.01 0.04 0.00 0.01 0.01 0.01 0.01 0.03 0.00 7 6 0.01 0.00 0.01 -0.05 0.03 -0.07 0.01 0.01 0.01 8 6 0.00 0.00 -0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.02 -0.07 0.02 0.00 0.00 0.00 10 1 0.01 0.09 -0.01 0.02 0.57 -0.01 -0.03 -0.11 0.02 11 1 -0.01 -0.09 -0.01 0.02 0.57 0.01 -0.03 -0.11 -0.02 12 1 0.00 0.02 -0.03 -0.03 -0.05 -0.06 0.01 0.02 -0.02 13 1 0.00 -0.02 -0.03 -0.03 -0.05 0.06 0.01 0.02 0.02 14 6 0.04 0.11 0.00 0.04 0.01 0.00 -0.03 -0.11 0.00 15 1 -0.14 -0.47 0.00 -0.05 -0.06 0.00 0.14 0.47 0.00 16 1 -0.14 -0.47 -0.01 0.03 -0.09 -0.09 0.14 0.46 0.00 17 6 -0.04 -0.11 0.00 0.04 0.01 0.00 -0.03 -0.11 0.00 18 1 0.14 0.47 -0.01 0.03 -0.09 0.09 0.14 0.46 0.00 19 1 0.14 0.47 0.00 -0.05 -0.06 0.00 0.14 0.47 0.00 28 29 30 A A A Frequencies -- 1057.6714 1073.6536 1106.3448 Red. masses -- 1.2849 1.4575 1.8266 Frc consts -- 0.8469 0.9899 1.3173 IR Inten -- 10.8777 266.1723 20.5204 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.05 0.03 0.00 -0.02 0.00 0.00 2 8 0.00 0.00 0.00 -0.08 0.02 0.00 0.04 -0.01 0.00 3 8 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 0.00 0.00 4 6 -0.02 0.06 0.06 -0.05 -0.01 0.05 -0.06 -0.09 -0.09 5 6 -0.01 0.01 -0.02 0.01 0.02 0.00 -0.01 0.01 -0.02 6 6 0.01 -0.01 -0.02 0.01 0.02 0.00 -0.01 0.01 0.02 7 6 0.02 -0.06 0.06 -0.05 -0.01 -0.05 -0.06 -0.09 0.09 8 6 0.00 0.05 -0.03 0.01 -0.06 -0.02 0.00 0.12 0.01 9 6 0.00 -0.05 -0.03 0.01 -0.06 0.02 0.00 0.12 -0.01 10 1 -0.03 0.54 -0.02 0.11 0.66 -0.08 0.48 0.01 -0.20 11 1 0.03 -0.54 -0.02 0.11 0.65 0.08 0.48 0.01 0.20 12 1 -0.05 0.26 -0.31 -0.02 -0.13 0.06 -0.05 -0.19 0.38 13 1 0.05 -0.26 -0.32 -0.02 -0.13 -0.06 -0.05 -0.19 -0.38 14 6 0.01 -0.02 0.02 0.00 -0.02 0.00 0.02 -0.01 -0.01 15 1 -0.07 0.08 0.02 0.02 0.10 0.00 0.02 0.03 -0.01 16 1 0.06 0.05 -0.08 0.03 0.07 -0.01 0.05 -0.02 -0.09 17 6 -0.01 0.02 0.02 0.00 -0.02 0.00 0.02 -0.01 0.01 18 1 -0.06 -0.05 -0.08 0.03 0.07 0.01 0.05 -0.02 0.09 19 1 0.07 -0.08 0.02 0.02 0.10 0.00 0.02 0.03 0.01 31 32 33 A A A Frequencies -- 1113.3200 1121.7588 1168.2805 Red. masses -- 1.5632 1.3499 2.3326 Frc consts -- 1.1416 1.0008 1.8758 IR Inten -- 2.5398 59.8090 24.6119 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.00 0.01 2 8 0.00 0.00 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.01 -0.01 0.05 0.00 0.00 0.00 0.00 4 6 0.11 0.08 0.00 0.09 0.01 -0.02 -0.07 0.04 -0.07 5 6 -0.03 -0.01 -0.02 -0.03 0.01 -0.04 0.13 -0.03 0.15 6 6 0.03 0.01 -0.02 -0.03 0.01 0.04 -0.13 0.03 0.15 7 6 -0.11 -0.08 0.00 0.09 0.01 0.02 0.07 -0.04 -0.07 8 6 0.02 0.05 0.01 -0.02 0.01 0.00 -0.01 0.05 -0.02 9 6 -0.02 -0.05 0.01 -0.02 0.01 0.00 0.01 -0.05 -0.02 10 1 -0.57 -0.27 0.17 -0.37 0.08 0.06 -0.45 0.22 0.00 11 1 0.57 0.27 0.17 -0.37 0.08 -0.06 0.45 -0.22 0.00 12 1 -0.08 0.13 -0.12 0.12 -0.33 0.45 0.01 -0.04 0.08 13 1 0.08 -0.13 -0.12 0.12 -0.33 -0.45 -0.01 0.04 0.08 14 6 -0.01 0.01 0.03 0.00 0.00 0.01 -0.02 0.00 -0.09 15 1 -0.11 0.00 0.03 -0.08 0.01 0.01 0.35 -0.10 -0.08 16 1 -0.02 0.01 0.02 0.00 0.00 -0.02 -0.08 0.03 0.20 17 6 0.01 -0.01 0.03 0.00 0.00 -0.01 0.02 0.00 -0.09 18 1 0.02 -0.01 0.02 0.00 0.00 0.02 0.08 -0.03 0.20 19 1 0.11 0.00 0.03 -0.08 0.01 -0.01 -0.35 0.10 -0.08 34 35 36 A A A Frequencies -- 1168.8897 1210.0438 1226.9878 Red. masses -- 7.2878 1.8785 2.5672 Frc consts -- 5.8667 1.6206 2.2772 IR Inten -- 387.7466 4.9370 282.3969 Atom AN X Y Z X Y Z X Y Z 1 16 -0.20 0.22 0.00 0.00 0.00 0.00 0.04 -0.04 0.00 2 8 0.29 -0.09 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 3 8 0.07 -0.33 0.00 0.00 0.00 0.01 -0.02 0.04 0.00 4 6 0.02 0.10 0.03 -0.10 0.15 -0.01 -0.12 0.19 0.02 5 6 0.00 0.01 -0.01 0.01 -0.02 0.02 0.03 -0.02 0.05 6 6 0.00 0.01 0.01 -0.01 0.02 0.02 0.03 -0.02 -0.05 7 6 0.02 0.10 -0.03 0.10 -0.15 -0.01 -0.12 0.19 -0.02 8 6 0.00 -0.09 0.00 -0.02 0.06 0.03 0.03 -0.09 0.02 9 6 0.00 -0.09 0.00 0.02 -0.06 0.03 0.03 -0.09 -0.02 10 1 -0.21 0.03 0.08 0.33 -0.48 0.00 0.27 -0.36 0.01 11 1 -0.21 0.03 -0.08 -0.33 0.48 0.00 0.27 -0.36 -0.02 12 1 0.08 -0.37 0.37 -0.04 0.22 -0.21 0.03 -0.32 0.32 13 1 0.08 -0.37 -0.37 0.04 -0.22 -0.21 0.03 -0.32 -0.32 14 6 0.01 -0.01 0.00 0.02 0.00 -0.01 0.01 0.00 -0.01 15 1 0.00 0.04 0.00 0.11 -0.05 -0.02 0.11 -0.06 -0.01 16 1 0.03 0.04 -0.02 0.05 0.00 -0.09 0.04 0.00 -0.05 17 6 0.01 -0.01 0.00 -0.02 0.00 -0.01 0.01 0.00 0.01 18 1 0.03 0.04 0.02 -0.05 0.00 -0.09 0.04 0.00 0.05 19 1 0.00 0.04 0.00 -0.11 0.05 -0.02 0.11 -0.06 0.01 37 38 39 A A A Frequencies -- 1271.2960 1277.5815 1321.9999 Red. masses -- 3.1958 2.0804 1.1154 Frc consts -- 3.0431 2.0006 1.1485 IR Inten -- 5.9179 1.7353 12.6728 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 -0.02 -0.11 -0.01 0.06 0.07 0.02 -0.01 0.00 5 6 0.16 -0.04 0.22 -0.02 0.00 -0.03 -0.04 0.01 0.01 6 6 0.16 -0.04 -0.22 0.02 0.00 -0.03 0.04 -0.01 0.01 7 6 -0.05 -0.02 0.11 0.01 -0.06 0.07 -0.02 0.01 0.00 8 6 -0.01 0.04 0.01 -0.03 0.17 -0.09 0.00 0.00 0.00 9 6 -0.01 0.04 -0.01 0.03 -0.17 -0.09 0.00 0.00 0.00 10 1 -0.37 0.17 -0.04 0.05 0.03 0.04 -0.05 0.03 0.01 11 1 -0.37 0.17 0.04 -0.05 -0.03 0.04 0.05 -0.03 0.01 12 1 -0.02 -0.03 0.10 0.05 -0.37 0.55 0.00 -0.02 0.03 13 1 -0.02 -0.03 -0.10 -0.05 0.37 0.55 0.00 0.02 0.03 14 6 -0.05 0.01 -0.04 0.01 0.00 0.01 -0.04 0.01 0.03 15 1 0.01 0.01 0.00 -0.07 0.02 0.01 0.47 -0.14 0.00 16 1 -0.17 0.04 0.44 0.01 0.01 -0.01 0.14 -0.04 -0.48 17 6 -0.05 0.01 0.04 -0.01 0.00 0.01 0.04 -0.01 0.03 18 1 -0.17 0.04 -0.44 -0.01 -0.01 -0.01 -0.14 0.04 -0.48 19 1 0.01 0.01 0.00 0.07 -0.02 0.01 -0.47 0.14 0.00 40 41 42 A A A Frequencies -- 1339.2246 1687.8748 1813.8628 Red. masses -- 1.1729 8.1621 9.7933 Frc consts -- 1.2394 13.7004 18.9840 IR Inten -- 29.1579 0.0318 0.3534 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 0.01 -0.02 0.04 -0.03 0.01 0.00 5 6 0.00 0.00 -0.06 0.00 0.00 -0.01 0.40 -0.12 -0.26 6 6 0.00 0.00 0.06 0.00 0.00 0.01 -0.40 0.12 -0.26 7 6 -0.01 0.01 -0.01 0.01 -0.02 -0.04 0.03 -0.01 0.00 8 6 0.00 -0.01 0.00 0.00 -0.03 0.57 0.00 -0.01 0.00 9 6 0.00 -0.01 0.00 0.00 -0.03 -0.57 0.00 0.01 0.00 10 1 0.09 -0.04 -0.01 -0.06 0.21 -0.03 0.06 -0.01 0.01 11 1 0.09 -0.04 0.01 -0.06 0.21 0.03 -0.06 0.01 0.01 12 1 0.00 -0.01 0.01 -0.04 0.32 0.15 0.00 0.00 -0.01 13 1 0.00 -0.01 -0.01 -0.04 0.32 -0.15 0.00 0.00 -0.01 14 6 0.05 -0.02 -0.03 0.00 0.00 0.00 -0.31 0.09 0.24 15 1 -0.50 0.15 0.00 0.00 0.00 0.00 0.03 -0.01 0.22 16 1 -0.12 0.04 0.45 0.00 0.00 -0.01 -0.19 0.06 -0.08 17 6 0.05 -0.02 0.03 0.00 0.00 0.00 0.31 -0.09 0.24 18 1 -0.12 0.04 -0.45 0.00 0.00 0.01 0.19 -0.06 -0.08 19 1 -0.50 0.15 0.00 0.00 0.00 0.00 -0.03 0.01 0.22 43 44 45 A A A Frequencies -- 1827.4240 2725.1457 2727.8766 Red. masses -- 10.0556 1.0940 1.0950 Frc consts -- 19.7851 4.7869 4.8006 IR Inten -- 4.6049 44.4825 44.2732 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.05 0.02 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.37 -0.11 -0.34 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.37 -0.11 0.34 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.05 0.02 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 8 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.05 -0.02 -0.04 0.02 0.01 0.08 -0.02 -0.01 -0.08 11 1 0.05 -0.03 0.04 -0.02 -0.01 0.08 -0.02 -0.01 0.08 12 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 14 6 -0.29 0.09 0.23 0.04 -0.01 0.05 -0.04 0.01 -0.05 15 1 -0.02 0.00 0.21 0.00 0.00 -0.47 0.00 0.00 0.49 16 1 -0.18 0.06 -0.06 -0.47 0.14 -0.14 0.46 -0.14 0.14 17 6 -0.29 0.09 -0.23 -0.04 0.01 0.05 -0.04 0.01 0.05 18 1 -0.18 0.06 0.06 0.48 -0.14 -0.14 0.46 -0.14 -0.14 19 1 -0.02 0.00 -0.21 0.00 0.00 -0.47 0.00 0.00 -0.49 46 47 48 A A A Frequencies -- 2743.7320 2746.8145 2767.8086 Red. masses -- 1.0697 1.0727 1.0734 Frc consts -- 4.7447 4.7685 4.8449 IR Inten -- 244.1614 26.6242 129.4290 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.05 -0.01 -0.01 -0.05 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 -0.05 -0.01 -0.01 0.05 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 -0.04 9 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.04 -0.04 10 1 0.13 0.09 0.68 0.13 0.09 0.67 0.01 0.01 0.06 11 1 -0.13 -0.09 0.68 0.13 0.09 -0.67 -0.01 -0.01 0.06 12 1 0.01 -0.04 -0.04 -0.02 0.10 0.08 -0.10 0.54 0.44 13 1 -0.01 0.04 -0.04 -0.02 0.10 -0.08 0.10 -0.54 0.44 14 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 16 1 0.08 -0.02 0.03 0.09 -0.03 0.03 0.02 -0.01 0.01 17 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.08 0.02 0.03 0.09 -0.03 -0.03 -0.02 0.01 0.01 19 1 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 49 50 51 A A A Frequencies -- 2779.4893 2782.1098 2790.3800 Red. masses -- 1.0846 1.0554 1.0566 Frc consts -- 4.9368 4.8129 4.8473 IR Inten -- 166.7001 226.1493 98.6965 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 9 6 0.01 -0.04 0.04 0.00 0.00 0.00 0.00 -0.01 0.01 10 1 -0.02 -0.02 -0.11 0.01 0.01 0.04 -0.02 -0.01 -0.08 11 1 -0.02 -0.02 0.11 -0.01 -0.01 0.04 -0.02 -0.01 0.08 12 1 -0.10 0.52 0.42 0.00 0.02 0.01 -0.02 0.12 0.09 13 1 -0.10 0.52 -0.42 0.00 -0.02 0.01 -0.02 0.12 -0.09 14 6 0.01 0.00 -0.01 0.03 -0.01 -0.03 -0.03 0.01 0.03 15 1 0.01 0.00 0.12 0.03 -0.01 0.52 -0.03 0.01 -0.49 16 1 -0.11 0.03 -0.04 -0.42 0.13 -0.16 0.43 -0.13 0.16 17 6 0.01 0.00 0.01 -0.03 0.01 -0.03 -0.03 0.01 -0.03 18 1 -0.11 0.03 0.04 0.42 -0.13 -0.16 0.43 -0.13 -0.16 19 1 0.01 0.00 -0.12 -0.03 0.01 0.52 -0.03 0.01 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1130.900501783.127121852.86461 X 0.99903 -0.04406 -0.00001 Y 0.04406 0.99903 -0.00078 Z 0.00004 0.00078 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) 0.07659 0.04857 0.04675 Rotational constants (GHZ): 1.59584 1.01212 0.97403 Zero-point vibrational energy 353658.2 (Joules/Mol) 84.52635 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 125.10 199.95 251.40 342.10 419.80 (Kelvin) 497.10 524.23 565.46 578.10 631.14 666.86 783.16 801.92 826.32 902.28 937.64 1068.94 1084.58 1209.66 1224.85 1243.41 1330.83 1367.18 1376.16 1483.55 1485.51 1492.38 1521.75 1544.75 1591.78 1601.82 1613.96 1680.89 1681.77 1740.98 1765.36 1829.11 1838.15 1902.06 1926.84 2428.47 2609.74 2629.25 3920.87 3924.80 3947.61 3952.05 3982.25 3999.06 4002.83 4014.73 Zero-point correction= 0.134701 (Hartree/Particle) Thermal correction to Energy= 0.144051 Thermal correction to Enthalpy= 0.144995 Thermal correction to Gibbs Free Energy= 0.100532 Sum of electronic and zero-point Energies= 0.111600 Sum of electronic and thermal Energies= 0.120950 Sum of electronic and thermal Enthalpies= 0.121894 Sum of electronic and thermal Free Energies= 0.077431 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.393 37.725 93.581 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.703 Vibrational 88.616 31.764 22.612 Vibration 1 0.601 1.958 3.728 Vibration 2 0.615 1.914 2.818 Vibration 3 0.627 1.874 2.384 Vibration 4 0.656 1.783 1.820 Vibration 5 0.687 1.689 1.464 Vibration 6 0.724 1.584 1.187 Vibration 7 0.738 1.546 1.103 Vibration 8 0.760 1.485 0.989 Vibration 9 0.767 1.466 0.956 Vibration 10 0.799 1.386 0.831 Vibration 11 0.821 1.331 0.756 Vibration 12 0.899 1.152 0.556 Vibration 13 0.913 1.124 0.529 Vibration 14 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.573642D-46 -46.241359 -106.474665 Total V=0 0.520969D+16 15.716812 36.189296 Vib (Bot) 0.968400D-60 -60.013945 -138.187215 Vib (Bot) 1 0.236581D+01 0.373980 0.861121 Vib (Bot) 2 0.146351D+01 0.165396 0.380838 Vib (Bot) 3 0.115152D+01 0.061272 0.141084 Vib (Bot) 4 0.825503D+00 -0.083281 -0.191763 Vib (Bot) 5 0.654772D+00 -0.183910 -0.423468 Vib (Bot) 6 0.535555D+00 -0.271196 -0.624452 Vib (Bot) 7 0.501587D+00 -0.299654 -0.689978 Vib (Bot) 8 0.455817D+00 -0.341210 -0.785664 Vib (Bot) 9 0.443009D+00 -0.353587 -0.814165 Vib (Bot) 10 0.394506D+00 -0.403946 -0.930121 Vib (Bot) 11 0.365907D+00 -0.436629 -1.005376 Vib (Bot) 12 0.289874D+00 -0.537790 -1.238308 Vib (Bot) 13 0.279568D+00 -0.553512 -1.274508 Vib (Bot) 14 0.266834D+00 -0.573759 -1.321129 Vib (V=0) 0.879480D+02 1.944226 4.476745 Vib (V=0) 1 0.291807D+01 0.465096 1.070923 Vib (V=0) 2 0.204657D+01 0.311026 0.716163 Vib (V=0) 3 0.175539D+01 0.244373 0.562690 Vib (V=0) 4 0.146512D+01 0.165873 0.381937 Vib (V=0) 5 0.132385D+01 0.121838 0.280543 Vib (V=0) 6 0.123268D+01 0.090850 0.209190 Vib (V=0) 7 0.120823D+01 0.082150 0.189156 Vib (V=0) 8 0.117659D+01 0.070624 0.162617 Vib (V=0) 9 0.116802D+01 0.067452 0.155314 Vib (V=0) 10 0.113689D+01 0.055720 0.128301 Vib (V=0) 11 0.111959D+01 0.049058 0.112960 Vib (V=0) 12 0.107795D+01 0.032599 0.075062 Vib (V=0) 13 0.107285D+01 0.030539 0.070320 Vib (V=0) 14 0.106675D+01 0.028061 0.064612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.691945D+06 5.840072 13.447262 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000041456 -0.000048130 -0.000000259 2 8 0.000066452 -0.000011775 -0.000000033 3 8 -0.000038878 0.000066406 -0.000000187 4 6 0.000010192 -0.000011412 -0.000000195 5 6 0.000116583 -0.000027221 -0.000074770 6 6 0.000120295 -0.000028076 0.000077272 7 6 0.000010436 -0.000011281 0.000000868 8 6 0.000001921 -0.000003007 -0.000000784 9 6 0.000002373 -0.000003148 0.000001132 10 1 0.000000725 -0.000000763 0.000000137 11 1 0.000000727 -0.000000847 -0.000000242 12 1 -0.000000012 -0.000000312 0.000000106 13 1 -0.000000165 -0.000000076 -0.000000242 14 6 -0.000085241 0.000028597 0.000075898 15 1 -0.000005795 0.000002055 0.000012806 16 1 -0.000031570 0.000008263 0.000000354 17 6 -0.000088642 0.000029982 -0.000078186 18 1 -0.000032126 0.000008553 -0.000000395 19 1 -0.000005817 0.000002192 -0.000013277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120295 RMS 0.000039173 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000161120 RMS 0.000023954 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 --- 0.00421 0.01004 0.01074 0.01384 0.01683 Eigenvalues --- 0.01831 0.02013 0.02202 0.02358 0.02728 Eigenvalues --- 0.03382 0.03510 0.03680 0.04393 0.04451 Eigenvalues --- 0.04531 0.06410 0.07359 0.08403 0.08404 Eigenvalues --- 0.08519 0.09098 0.09250 0.09272 0.09955 Eigenvalues --- 0.10318 0.10379 0.10631 0.12415 0.13872 Eigenvalues --- 0.15463 0.16004 0.20073 0.24120 0.25707 Eigenvalues --- 0.26403 0.26846 0.26848 0.26945 0.27972 Eigenvalues --- 0.28109 0.28532 0.31544 0.32383 0.32823 Eigenvalues --- 0.41760 0.46844 0.52220 0.61130 0.78245 Eigenvalues --- 0.78664 Angle between quadratic step and forces= 71.61 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031318 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72255 -0.00007 0.00000 -0.00011 -0.00011 2.72244 R2 2.71966 -0.00007 0.00000 -0.00016 -0.00016 2.71950 R3 3.47054 0.00000 0.00000 -0.00002 -0.00002 3.47052 R4 3.47054 0.00000 0.00000 -0.00002 -0.00002 3.47052 R5 2.87408 -0.00001 0.00000 -0.00002 -0.00002 2.87406 R6 2.85521 -0.00001 0.00000 0.00004 0.00004 2.85525 R7 2.06922 0.00000 0.00000 0.00000 0.00000 2.06921 R8 2.83339 -0.00001 0.00000 0.00000 0.00000 2.83339 R9 2.51411 -0.00016 0.00000 -0.00020 -0.00020 2.51392 R10 2.87408 -0.00001 0.00000 -0.00002 -0.00002 2.87406 R11 2.51412 -0.00016 0.00000 -0.00020 -0.00020 2.51392 R12 2.85521 -0.00001 0.00000 0.00004 0.00004 2.85525 R13 2.06922 0.00000 0.00000 0.00000 0.00000 2.06921 R14 2.55311 -0.00001 0.00000 0.00001 0.00001 2.55311 R15 2.03425 0.00000 0.00000 0.00000 0.00000 2.03424 R16 2.03425 0.00000 0.00000 0.00000 0.00000 2.03424 R17 2.04268 -0.00001 0.00000 -0.00002 -0.00002 2.04265 R18 2.04387 -0.00003 0.00000 -0.00009 -0.00009 2.04378 R19 2.04387 -0.00003 0.00000 -0.00009 -0.00009 2.04378 R20 2.04268 -0.00001 0.00000 -0.00003 -0.00003 2.04265 A1 2.05978 -0.00001 0.00000 -0.00005 -0.00005 2.05972 A2 1.96297 0.00000 0.00000 -0.00009 -0.00009 1.96287 A3 1.96297 0.00000 0.00000 -0.00010 -0.00010 1.96287 A4 1.96910 0.00000 0.00000 0.00013 0.00013 1.96923 A5 1.96909 0.00000 0.00000 0.00013 0.00013 1.96923 A6 1.45226 0.00000 0.00000 0.00000 0.00000 1.45226 A7 1.72290 0.00001 0.00000 0.00020 0.00020 1.72310 A8 1.71711 0.00000 0.00000 -0.00009 -0.00009 1.71702 A9 2.07305 0.00000 0.00000 -0.00001 -0.00001 2.07303 A10 1.85853 -0.00001 0.00000 -0.00012 -0.00012 1.85841 A11 2.01847 0.00000 0.00000 0.00000 0.00000 2.01847 A12 2.02657 0.00000 0.00000 0.00002 0.00002 2.02659 A13 1.88479 0.00000 0.00000 0.00000 0.00000 1.88478 A14 2.18349 0.00000 0.00000 -0.00001 -0.00001 2.18348 A15 2.21490 0.00000 0.00000 0.00002 0.00002 2.21492 A16 1.88479 0.00000 0.00000 0.00000 0.00000 1.88478 A17 2.21490 0.00000 0.00000 0.00002 0.00002 2.21492 A18 2.18350 0.00000 0.00000 -0.00002 -0.00002 2.18348 A19 1.72289 0.00001 0.00000 0.00021 0.00021 1.72310 A20 1.71711 0.00000 0.00000 -0.00009 -0.00009 1.71702 A21 2.07305 0.00000 0.00000 -0.00002 -0.00002 2.07303 A22 1.85855 -0.00001 0.00000 -0.00013 -0.00013 1.85841 A23 2.01847 0.00000 0.00000 0.00000 0.00000 2.01847 A24 2.02657 0.00000 0.00000 0.00003 0.00003 2.02659 A25 1.93904 0.00000 0.00000 -0.00001 -0.00001 1.93903 A26 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A27 2.23531 0.00000 0.00000 0.00001 0.00001 2.23532 A28 1.93904 0.00000 0.00000 -0.00001 -0.00001 1.93903 A29 2.10877 0.00000 0.00000 0.00000 0.00000 2.10877 A30 2.23531 0.00000 0.00000 0.00001 0.00001 2.23532 A31 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A32 2.15355 -0.00001 0.00000 -0.00006 -0.00006 2.15349 A33 1.97558 0.00001 0.00000 0.00007 0.00007 1.97565 A34 2.15355 -0.00001 0.00000 -0.00006 -0.00006 2.15349 A35 2.15404 0.00000 0.00000 -0.00001 -0.00001 2.15403 A36 1.97558 0.00001 0.00000 0.00007 0.00007 1.97565 D1 2.93051 -0.00001 0.00000 -0.00033 -0.00033 2.93017 D2 1.04159 0.00000 0.00000 -0.00023 -0.00023 1.04135 D3 -1.15846 0.00000 0.00000 -0.00018 -0.00018 -1.15864 D4 -0.97009 -0.00001 0.00000 -0.00038 -0.00038 -0.97046 D5 -2.85901 -0.00001 0.00000 -0.00028 -0.00028 -2.85928 D6 1.22413 0.00000 0.00000 -0.00023 -0.00023 1.22390 D7 0.98365 -0.00001 0.00000 -0.00023 -0.00023 0.98342 D8 -0.90527 0.00000 0.00000 -0.00013 -0.00013 -0.90540 D9 -3.10532 0.00000 0.00000 -0.00008 -0.00008 -3.10540 D10 -2.93052 0.00001 0.00000 0.00035 0.00035 -2.93017 D11 -1.04159 0.00000 0.00000 0.00023 0.00023 -1.04135 D12 1.15845 0.00000 0.00000 0.00019 0.00019 1.15864 D13 0.97007 0.00001 0.00000 0.00039 0.00039 0.97046 D14 2.85901 0.00001 0.00000 0.00028 0.00028 2.85928 D15 -1.22414 0.00000 0.00000 0.00023 0.00023 -1.22390 D16 -0.98366 0.00001 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 24 15:26:07 2018.