Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7704. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\endo_extra_ TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=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 O 0.06472 -1.92557 0. S 1.42818 -2.02968 -0.42101 O 2.17455 -3.23872 -0.80848 C 2.7051 -4.00606 1.54964 H 2.31564 -4.94811 1.92309 C 3.51169 -3.96009 0.41986 H 3.71943 -4.85861 -0.16381 C 2.24532 -2.78508 2.0869 H 1.50906 -2.79707 2.89319 C 2.60472 -1.58677 1.48109 H 2.18381 -0.64713 1.84564 C 4.3867 -2.77913 0.18728 C 3.87217 -1.49089 0.72548 C 5.558 -2.91153 -0.44985 H 5.91885 -3.85102 -0.84404 C 4.49862 -0.31725 0.55514 H 5.42692 -0.20718 0.01556 H 6.24074 -2.09078 -0.62084 H 4.13174 0.61589 0.9546 Add virtual bond connecting atoms C6 and O3 Dist= 3.69D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4308 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4727 calculate D2E/DX2 analytically ! ! R3 R(3,6) 1.9538 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.3889 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.411 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0914 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.4881 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0919 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.39 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0922 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.4787 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4879 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.3412 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R17 R(14,18) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0794 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 128.3234 calculate D2E/DX2 analytically ! ! A2 A(2,3,6) 118.9824 calculate D2E/DX2 analytically ! ! A3 A(5,4,6) 121.1215 calculate D2E/DX2 analytically ! ! A4 A(5,4,8) 120.2001 calculate D2E/DX2 analytically ! ! A5 A(6,4,8) 118.0557 calculate D2E/DX2 analytically ! ! A6 A(3,6,4) 97.2486 calculate D2E/DX2 analytically ! ! A7 A(3,6,7) 95.6245 calculate D2E/DX2 analytically ! ! A8 A(3,6,12) 90.6386 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 121.2183 calculate D2E/DX2 analytically ! ! A10 A(4,6,12) 119.6616 calculate D2E/DX2 analytically ! ! A11 A(7,6,12) 117.2483 calculate D2E/DX2 analytically ! ! A12 A(4,8,9) 119.4318 calculate D2E/DX2 analytically ! ! A13 A(4,8,10) 119.7225 calculate D2E/DX2 analytically ! ! A14 A(9,8,10) 120.3724 calculate D2E/DX2 analytically ! ! A15 A(8,10,11) 119.7715 calculate D2E/DX2 analytically ! ! A16 A(8,10,13) 120.0148 calculate D2E/DX2 analytically ! ! A17 A(11,10,13) 116.4288 calculate D2E/DX2 analytically ! ! A18 A(6,12,13) 115.2919 calculate D2E/DX2 analytically ! ! A19 A(6,12,14) 120.6578 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.0435 calculate D2E/DX2 analytically ! ! A21 A(10,13,12) 115.1567 calculate D2E/DX2 analytically ! ! A22 A(10,13,16) 121.4647 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 123.378 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.4455 calculate D2E/DX2 analytically ! ! A25 A(12,14,18) 123.517 calculate D2E/DX2 analytically ! ! A26 A(15,14,18) 113.0373 calculate D2E/DX2 analytically ! ! A27 A(13,16,17) 123.6712 calculate D2E/DX2 analytically ! ! A28 A(13,16,19) 123.4202 calculate D2E/DX2 analytically ! ! A29 A(17,16,19) 112.9049 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,6) -106.3857 calculate D2E/DX2 analytically ! ! D2 D(2,3,6,4) 51.3242 calculate D2E/DX2 analytically ! ! D3 D(2,3,6,7) 173.8398 calculate D2E/DX2 analytically ! ! D4 D(2,3,6,12) -68.6964 calculate D2E/DX2 analytically ! ! D5 D(5,4,6,3) 105.4291 calculate D2E/DX2 analytically ! ! D6 D(5,4,6,7) 4.3239 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,12) -159.6739 calculate D2E/DX2 analytically ! ! D8 D(8,4,6,3) -65.5409 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) -166.6462 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,12) 29.3561 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,9) 1.1259 calculate D2E/DX2 analytically ! ! D12 D(5,4,8,10) -171.0124 calculate D2E/DX2 analytically ! ! D13 D(6,4,8,9) 172.1823 calculate D2E/DX2 analytically ! ! D14 D(6,4,8,10) 0.044 calculate D2E/DX2 analytically ! ! D15 D(3,6,12,13) 68.3408 calculate D2E/DX2 analytically ! ! D16 D(3,6,12,14) -112.5676 calculate D2E/DX2 analytically ! ! D17 D(4,6,12,13) -30.3764 calculate D2E/DX2 analytically ! ! D18 D(4,6,12,14) 148.7152 calculate D2E/DX2 analytically ! ! D19 D(7,6,12,13) 165.0015 calculate D2E/DX2 analytically ! ! D20 D(7,6,12,14) -15.9069 calculate D2E/DX2 analytically ! ! D21 D(4,8,10,11) 174.9828 calculate D2E/DX2 analytically ! ! D22 D(4,8,10,13) -27.7014 calculate D2E/DX2 analytically ! ! D23 D(9,8,10,11) 2.9195 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,13) 160.2353 calculate D2E/DX2 analytically ! ! D25 D(8,10,13,12) 24.714 calculate D2E/DX2 analytically ! ! D26 D(8,10,13,16) -155.0021 calculate D2E/DX2 analytically ! ! D27 D(11,10,13,12) -177.2374 calculate D2E/DX2 analytically ! ! D28 D(11,10,13,16) 3.0466 calculate D2E/DX2 analytically ! ! D29 D(6,12,13,10) 3.4067 calculate D2E/DX2 analytically ! ! D30 D(6,12,13,16) -176.8833 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,10) -175.6502 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,16) 4.0597 calculate D2E/DX2 analytically ! ! D33 D(6,12,14,15) 1.4992 calculate D2E/DX2 analytically ! ! D34 D(6,12,14,18) -178.3529 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) -179.492 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,18) 0.6559 calculate D2E/DX2 analytically ! ! D37 D(10,13,16,17) 179.6417 calculate D2E/DX2 analytically ! ! D38 D(10,13,16,19) 0.3989 calculate D2E/DX2 analytically ! ! D39 D(12,13,16,17) -0.0504 calculate D2E/DX2 analytically ! ! D40 D(12,13,16,19) -179.2933 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.064725 -1.925566 0.000000 2 16 0 1.428185 -2.029680 -0.421008 3 8 0 2.174555 -3.238723 -0.808483 4 6 0 2.705096 -4.006058 1.549637 5 1 0 2.315643 -4.948113 1.923085 6 6 0 3.511690 -3.960093 0.419864 7 1 0 3.719427 -4.858609 -0.163805 8 6 0 2.245318 -2.785083 2.086897 9 1 0 1.509063 -2.797066 2.893194 10 6 0 2.604724 -1.586765 1.481091 11 1 0 2.183810 -0.647125 1.845636 12 6 0 4.386703 -2.779127 0.187280 13 6 0 3.872174 -1.490892 0.725477 14 6 0 5.557999 -2.911526 -0.449852 15 1 0 5.918852 -3.851019 -0.844036 16 6 0 4.498617 -0.317251 0.555139 17 1 0 5.426918 -0.207184 0.015558 18 1 0 6.240741 -2.090779 -0.620837 19 1 0 4.131738 0.615891 0.954597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.430773 0.000000 3 O 2.613314 1.472749 0.000000 4 C 3.701538 3.069204 2.535943 0.000000 5 H 4.230919 3.847025 3.225428 1.085636 0.000000 6 C 4.024569 2.962187 1.953751 1.388918 2.160182 7 H 4.688968 3.649491 2.329436 2.166009 2.516690 8 C 3.138295 2.743707 2.931556 1.410966 2.170364 9 H 3.349059 3.402845 3.786866 2.167326 2.493729 10 C 2.959732 2.280000 2.855899 2.422344 3.402585 11 H 3.087281 2.760453 3.709557 3.412006 4.303705 12 C 4.409437 3.111995 2.469083 2.487806 3.465084 13 C 3.900247 2.752781 2.879211 2.892641 3.976107 14 C 5.599156 4.223014 3.418094 3.651714 4.504596 15 H 6.220174 4.864393 3.794197 4.010229 4.673723 16 C 4.749132 3.648675 3.974384 4.220550 5.299201 17 H 5.630825 4.416101 4.521851 4.918654 5.982901 18 H 6.209340 4.817090 4.229285 4.569468 5.481085 19 H 4.889873 4.024989 4.668733 4.873581 5.932479 6 7 8 9 10 6 C 0.000000 7 H 1.091401 0.000000 8 C 2.400697 3.396788 0.000000 9 H 3.388290 4.298943 1.091939 0.000000 10 C 2.753448 3.827951 1.390014 2.158550 0.000000 11 H 3.843416 4.912491 2.152407 2.484936 1.092239 12 C 1.488094 2.211959 2.862536 3.950076 2.504221 13 C 2.514021 3.486499 2.484966 3.462569 1.478707 14 C 2.458308 2.693196 4.174319 5.251946 3.769001 15 H 2.720987 2.513050 4.818863 5.875708 4.638589 16 C 3.776589 4.663470 3.676117 4.533588 2.460870 17 H 4.232716 4.958170 4.588964 5.507982 3.466383 18 H 3.467724 3.771841 4.876196 5.935995 4.229982 19 H 4.648659 5.602765 4.050594 4.720684 2.731421 11 12 13 14 15 11 H 0.000000 12 C 3.485443 0.000000 13 C 2.194828 1.487933 0.000000 14 C 4.667111 1.339926 2.498320 0.000000 15 H 5.608013 2.135426 3.496064 1.080853 0.000000 16 C 2.670680 2.491722 1.341223 2.977005 4.057373 17 H 3.749731 2.779645 2.137550 2.747227 3.776034 18 H 4.962491 2.136430 2.789720 1.081202 1.803296 19 H 2.486681 3.489976 2.135042 4.055782 5.136355 16 17 18 19 16 C 0.000000 17 H 1.079354 0.000000 18 H 2.750149 2.148310 0.000000 19 H 1.079315 1.799094 3.775705 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 8 0 -2.759199 0.478911 -0.365143 2 16 0 -1.395739 0.374797 -0.786151 3 8 0 -0.649369 -0.834246 -1.173626 4 6 0 -0.118828 -1.601581 1.184494 5 1 0 -0.508281 -2.543636 1.557942 6 6 0 0.687766 -1.555616 0.054721 7 1 0 0.895503 -2.454132 -0.528948 8 6 0 -0.578606 -0.380606 1.721754 9 1 0 -1.314861 -0.392589 2.528051 10 6 0 -0.219200 0.817712 1.115948 11 1 0 -0.640114 1.757352 1.480493 12 6 0 1.562779 -0.374650 -0.177863 13 6 0 1.048250 0.913585 0.360334 14 6 0 2.734075 -0.507049 -0.814995 15 1 0 3.094928 -1.446542 -1.209179 16 6 0 1.674693 2.087226 0.189996 17 1 0 2.602994 2.197293 -0.349585 18 1 0 3.416817 0.313698 -0.985980 19 1 0 1.307814 3.020368 0.589454 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5633338 0.9431870 0.8587410 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -5.214130697118 0.905009771193 -0.690020569979 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 S2 Shell 2 SPD 6 bf 5 - 13 -2.637564679595 0.708263143860 -1.485610389732 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 O3 Shell 3 SP 6 bf 14 - 17 -1.227129502684 -1.576496834253 -2.217832023072 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 -0.224552130739 -3.026549712199 2.238368965408 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 22 - 22 -0.960511421779 -4.806775755509 2.944083410282 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 C6 Shell 6 SP 6 bf 23 - 26 1.299689618927 -2.939688261630 0.103407403079 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 27 - 27 1.692255866990 -4.637637379002 -0.999567159176 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 C8 Shell 8 SP 6 bf 28 - 31 -1.093406918567 -0.719241454761 3.253643227562 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 32 - 32 -2.484727229729 -0.741886215412 4.777323739329 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 33 - 36 -0.414228288648 1.545251469505 2.108835797903 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 H11 Shell 11 S 6 bf 37 - 37 -1.209640694171 3.320913634449 2.797726011016 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 C12 Shell 12 SP 6 bf 38 - 41 2.953224275108 -0.707985744488 -0.336112659812 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 C13 Shell 13 SP 6 bf 42 - 45 1.980905076028 1.726425479828 0.680932275729 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 C14 Shell 14 SP 6 bf 46 - 49 5.166652966654 -0.958183320486 -1.540117650309 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 5.848566530876 -2.733567709753 -2.285017456275 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 C16 Shell 16 SP 6 bf 51 - 54 3.164710509073 3.944285694841 0.359040105705 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 H17 Shell 17 S 6 bf 55 - 55 4.918945142183 4.152282398480 -0.660620210803 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 H18 Shell 18 S 6 bf 56 - 56 6.456848173888 0.592803893771 -1.863232473141 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 2.471409456662 5.707668432026 1.113906327296 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 347.8452079026 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) = 0.647361219586E-02 A.U. after 21 cycles NFock= 20 Conv=0.32D-08 -V/T= 1.0002 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 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= 57 RMS=1.40D-02 Max=1.32D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.81D-03 Max=8.68D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.29D-03 Max=9.97D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.46D-04 Max=5.17D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.91D-05 Max=7.89D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.47D-05 Max=3.68D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.54D-06 Max=8.16D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.15D-06 Max=1.96D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.02D-07 Max=7.56D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 40 RMS=1.46D-07 Max=1.46D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=3.34D-08 Max=3.00D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.32D-09 Max=5.45D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. 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 -- -1.16995 -1.10903 -1.06854 -1.01898 -0.99549 Alpha occ. eigenvalues -- -0.90272 -0.85171 -0.77527 -0.74950 -0.71971 Alpha occ. eigenvalues -- -0.63688 -0.61252 -0.60377 -0.58628 -0.54690 Alpha occ. eigenvalues -- -0.54380 -0.52876 -0.52066 -0.51535 -0.49450 Alpha occ. eigenvalues -- -0.47282 -0.45755 -0.44395 -0.43772 -0.42611 Alpha occ. eigenvalues -- -0.40631 -0.37612 -0.35011 -0.31443 Alpha virt. eigenvalues -- -0.03375 -0.01403 0.01566 0.02385 0.04748 Alpha virt. eigenvalues -- 0.07875 0.09695 0.13019 0.13409 0.14764 Alpha virt. eigenvalues -- 0.16251 0.16823 0.18382 0.19269 0.20214 Alpha virt. eigenvalues -- 0.20694 0.20853 0.21059 0.21536 0.21884 Alpha virt. eigenvalues -- 0.22144 0.22543 0.23325 0.27004 0.28006 Alpha virt. eigenvalues -- 0.28594 0.29129 0.32248 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16995 -1.10903 -1.06854 -1.01898 -0.99549 1 1 O 1S 0.45735 0.40351 -0.39457 -0.02927 0.07804 2 1PX 0.24975 0.14175 -0.10191 -0.01062 0.00973 3 1PY -0.04637 -0.00719 -0.02185 0.00255 -0.00704 4 1PZ -0.06993 -0.05481 0.01937 0.01557 -0.01433 5 2 S 1S 0.60796 0.11702 0.09910 -0.04604 -0.01944 6 1PX -0.12346 -0.26422 0.27611 0.00213 -0.05402 7 1PY -0.16473 0.06715 -0.24272 0.01752 -0.02177 8 1PZ 0.06281 0.02261 -0.14896 0.04572 -0.02699 9 1D 0 -0.04478 -0.01416 -0.01164 0.00850 -0.00703 10 1D+1 -0.04239 -0.02639 0.00215 0.00768 -0.00704 11 1D-1 0.02206 0.00010 0.02396 -0.00665 -0.00413 12 1D+2 0.03764 0.04104 -0.05708 -0.00165 0.00711 13 1D-2 -0.05013 0.00340 -0.04281 0.00744 -0.00343 14 3 O 1S 0.37954 -0.19296 0.62512 -0.07825 0.03728 15 1PX -0.12044 -0.04350 -0.10523 0.01951 0.03571 16 1PY 0.16511 -0.02877 0.17164 -0.03738 -0.03228 17 1PZ 0.08830 -0.05579 0.03619 0.02318 0.02304 18 4 C 1S 0.10581 -0.27602 -0.13604 0.35360 0.16344 19 1PX -0.00164 -0.03654 -0.02050 -0.02746 0.07624 20 1PY 0.05000 -0.09335 -0.04477 0.08834 -0.04881 21 1PZ -0.02417 0.05734 0.00682 0.00730 -0.09684 22 5 H 1S 0.02733 -0.07684 -0.04052 0.13032 0.06607 23 6 C 1S 0.09318 -0.31245 -0.13301 0.10875 0.37117 24 1PX -0.02703 0.01292 -0.03162 -0.12492 0.05108 25 1PY 0.04035 -0.09063 -0.02577 -0.04232 0.01065 26 1PZ 0.01825 -0.04689 -0.04648 0.11671 -0.00356 27 7 H 1S 0.02268 -0.09816 -0.04213 0.02209 0.17192 28 8 C 1S 0.13683 -0.26803 -0.15924 0.38653 -0.13303 29 1PX 0.01226 -0.06750 -0.03248 0.02463 -0.00143 30 1PY 0.01457 0.00134 -0.01091 -0.04555 -0.13032 31 1PZ -0.05861 0.08336 0.03298 -0.05424 0.00775 32 9 H 1S 0.04033 -0.07423 -0.05208 0.14742 -0.05653 33 10 C 1S 0.15201 -0.26543 -0.16561 0.13978 -0.34761 34 1PX -0.01461 -0.06531 -0.02964 -0.09243 -0.05711 35 1PY -0.04981 0.08565 0.03203 -0.13467 -0.03418 36 1PZ -0.03619 0.02019 -0.00560 0.08514 0.01256 37 11 H 1S 0.04944 -0.07448 -0.06198 0.03627 -0.16190 38 12 C 1S 0.08119 -0.33528 -0.19349 -0.31914 0.28920 39 1PX -0.03784 0.05922 -0.00716 -0.13710 0.07109 40 1PY 0.00496 -0.00409 -0.01178 -0.09036 -0.19231 41 1PZ 0.01521 -0.03352 -0.02091 0.06736 -0.07178 42 13 C 1S 0.10097 -0.31626 -0.19640 -0.29288 -0.33475 43 1PX -0.03716 0.02207 -0.00828 -0.14044 0.05976 44 1PY -0.02746 0.06656 0.01569 -0.06311 -0.17923 45 1PZ 0.00364 -0.00079 -0.00958 0.08463 -0.06575 46 14 C 1S 0.01965 -0.15255 -0.11922 -0.34727 0.30616 47 1PX -0.01638 0.07926 0.04655 0.08891 -0.09059 48 1PY 0.00221 -0.00960 -0.00937 -0.04306 -0.04538 49 1PZ 0.00798 -0.04355 -0.03114 -0.05206 0.03924 50 15 H 1S 0.00571 -0.05081 -0.04027 -0.11963 0.14037 51 16 C 1S 0.02898 -0.13851 -0.11498 -0.31319 -0.33664 52 1PX -0.01482 0.03665 0.02236 0.02111 0.08578 53 1PY -0.01951 0.07682 0.05194 0.10382 0.07305 54 1PZ 0.00298 -0.00795 -0.00836 0.00810 -0.03780 55 17 H 1S 0.00770 -0.04902 -0.04312 -0.13984 -0.10418 56 18 H 1S 0.00601 -0.05237 -0.04522 -0.15116 0.08969 57 19 H 1S 0.01031 -0.04406 -0.03939 -0.10459 -0.14789 6 7 8 9 10 O O O O O Eigenvalues -- -0.90272 -0.85171 -0.77527 -0.74950 -0.71971 1 1 O 1S -0.07839 0.00732 -0.01611 -0.46127 -0.19588 2 1PX 0.00392 -0.01152 0.00468 0.22158 0.11267 3 1PY 0.00266 -0.01360 -0.00991 -0.00605 -0.01120 4 1PZ 0.01357 -0.01154 -0.02305 -0.05591 -0.02952 5 2 S 1S 0.03606 -0.03205 0.03385 0.48131 0.19041 6 1PX 0.03721 -0.03842 -0.00233 0.07749 0.00654 7 1PY 0.00655 -0.05189 -0.02246 0.04515 0.00556 8 1PZ 0.02674 -0.05172 -0.05014 0.00946 -0.00164 9 1D 0 0.00856 -0.00315 -0.00519 0.00742 0.00309 10 1D+1 0.00390 -0.00733 -0.00390 0.00872 -0.00189 11 1D-1 0.00443 0.00403 0.00169 0.00169 -0.00410 12 1D+2 -0.00693 -0.00890 0.00105 -0.01224 0.00070 13 1D-2 0.00077 -0.00484 -0.00465 0.00280 -0.00182 14 3 O 1S -0.03965 0.05317 -0.08501 -0.46667 -0.17822 15 1PX -0.03647 -0.07388 -0.05463 -0.15613 -0.01355 16 1PY 0.04663 0.00568 0.08144 0.24118 0.09612 17 1PZ -0.03073 -0.03610 -0.01984 0.06601 0.03524 18 4 C 1S -0.25517 0.31437 0.09868 0.13569 -0.22995 19 1PX -0.10335 -0.13848 -0.09002 0.03047 0.00558 20 1PY 0.12099 0.02138 0.10037 -0.09386 0.15013 21 1PZ 0.14975 0.15869 0.15059 -0.03878 0.01529 22 5 H 1S -0.12356 0.18970 0.04276 0.09465 -0.18194 23 6 C 1S -0.33638 -0.19342 -0.25829 -0.00158 0.12305 24 1PX 0.09967 -0.09983 -0.00958 -0.03324 0.18945 25 1PY 0.07663 -0.08517 0.18494 -0.07448 0.11430 26 1PZ -0.08918 0.09456 0.09425 0.13107 -0.13798 27 7 H 1S -0.14843 -0.08357 -0.24148 -0.01307 0.06345 28 8 C 1S 0.28956 0.27681 0.05802 -0.15933 0.19985 29 1PX -0.04057 -0.05420 0.03097 0.02436 -0.10969 30 1PY 0.18164 -0.22722 -0.22203 -0.05723 0.08674 31 1PZ 0.02019 0.06889 0.00378 -0.08125 0.08202 32 9 H 1S 0.15044 0.17542 0.01642 -0.11839 0.17247 33 10 C 1S 0.27547 -0.24921 -0.27563 0.02255 -0.13844 34 1PX -0.11076 -0.08271 0.11975 -0.00382 -0.19341 35 1PY -0.09674 -0.06364 -0.14384 0.07243 -0.14543 36 1PZ 0.10380 0.08925 -0.09732 -0.13604 0.11685 37 11 H 1S 0.11908 -0.10605 -0.24487 0.02196 -0.06958 38 12 C 1S 0.11413 -0.15139 0.23751 -0.09060 0.19019 39 1PX 0.19004 0.21796 -0.07616 0.05214 -0.08434 40 1PY 0.01497 0.05356 0.27564 0.00872 -0.16280 41 1PZ -0.09976 -0.09059 0.11095 -0.00932 -0.00598 42 13 C 1S -0.13681 -0.13157 0.22439 -0.00306 -0.20472 43 1PX -0.08716 0.19087 0.12788 -0.07982 0.15327 44 1PY -0.14411 0.18775 -0.25660 0.03448 -0.01529 45 1PZ 0.03594 -0.06183 -0.11949 0.00602 -0.10530 46 14 C 1S 0.36699 0.26129 -0.17887 0.10669 -0.22029 47 1PX -0.01926 0.08195 -0.11238 0.07668 -0.19932 48 1PY 0.00154 0.04055 0.12428 -0.00621 -0.03605 49 1PZ 0.01015 -0.03055 0.08952 -0.03506 0.08892 50 15 H 1S 0.16183 0.12251 -0.18836 0.07653 -0.14848 51 16 C 1S -0.31967 0.32092 -0.18951 -0.04063 0.23794 52 1PX 0.02427 0.07431 0.01331 -0.03169 0.14454 53 1PY 0.02447 0.04471 -0.17990 0.00265 0.16572 54 1PZ -0.00757 -0.03082 -0.03908 0.00305 -0.06239 55 17 H 1S -0.12660 0.20176 -0.08903 -0.03196 0.20710 56 18 H 1S 0.15635 0.17676 -0.08559 0.07779 -0.19499 57 19 H 1S -0.14151 0.14971 -0.19115 -0.01166 0.15871 11 12 13 14 15 O O O O O Eigenvalues -- -0.63688 -0.61252 -0.60377 -0.58628 -0.54690 1 1 O 1S 0.05758 -0.07187 0.07342 -0.02686 0.33468 2 1PX -0.03996 0.08613 -0.08841 0.13927 -0.45735 3 1PY -0.01176 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51 16 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 C 1S 1.12079 52 1PX 0.00000 1.11386 53 1PY 0.00000 0.00000 1.06534 54 1PZ 0.00000 0.00000 0.00000 1.10027 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83794 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 0.83963 57 19 H 1S 0.00000 0.83856 Gross orbital populations: 1 1 1 O 1S 1.87604 2 1PX 1.44014 3 1PY 1.66927 4 1PZ 1.64803 5 2 S 1S 1.87395 6 1PX 0.78287 7 1PY 0.86262 8 1PZ 0.82580 9 1D 0 0.05936 10 1D+1 0.09295 11 1D-1 0.03742 12 1D+2 0.10806 13 1D-2 0.16356 14 3 O 1S 1.88964 15 1PX 1.56698 16 1PY 1.57764 17 1PZ 1.59389 18 4 C 1S 1.10478 19 1PX 1.12150 20 1PY 1.06662 21 1PZ 1.05894 22 5 H 1S 0.82709 23 6 C 1S 1.12845 24 1PX 0.85566 25 1PY 0.99641 26 1PZ 0.89578 27 7 H 1S 0.85465 28 8 C 1S 1.11162 29 1PX 0.96956 30 1PY 0.95396 31 1PZ 0.96052 32 9 H 1S 0.85300 33 10 C 1S 1.12211 34 1PX 1.05988 35 1PY 1.07402 36 1PZ 1.09600 37 11 H 1S 0.82789 38 12 C 1S 1.09983 39 1PX 0.96563 40 1PY 0.96915 41 1PZ 0.97369 42 13 C 1S 1.08533 43 1PX 0.93155 44 1PY 0.94347 45 1PZ 0.93989 46 14 C 1S 1.12366 47 1PX 1.03816 48 1PY 1.14782 49 1PZ 1.01701 50 15 H 1S 0.84173 51 16 C 1S 1.12079 52 1PX 1.11386 53 1PY 1.06534 54 1PZ 1.10027 55 17 H 1S 0.83794 56 18 H 1S 0.83963 57 19 H 1S 0.83856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.633489 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 0.000000 4.806590 0.000000 0.000000 0.000000 0.000000 3 O 0.000000 0.000000 6.628142 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.351836 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.827094 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.876302 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854652 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.995670 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853004 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.352010 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.827893 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.008305 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 S 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 3.900244 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.326653 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841726 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.400262 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.837942 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839625 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838561 Mulliken charges: 1 1 O -0.633489 2 S 1.193410 3 O -0.628142 4 C -0.351836 5 H 0.172906 6 C 0.123698 7 H 0.145348 8 C 0.004330 9 H 0.146996 10 C -0.352010 11 H 0.172107 12 C -0.008305 13 C 0.099756 14 C -0.326653 15 H 0.158274 16 C -0.400262 17 H 0.162058 18 H 0.160375 19 H 0.161439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.633489 2 S 1.193410 3 O -0.628142 4 C -0.178929 6 C 0.269046 8 C 0.151326 10 C -0.179903 12 C -0.008305 13 C 0.099756 14 C -0.008005 16 C -0.076765 APT charges: 1 1 O -0.633489 2 S 1.193410 3 O -0.628142 4 C -0.351836 5 H 0.172906 6 C 0.123698 7 H 0.145348 8 C 0.004330 9 H 0.146996 10 C -0.352010 11 H 0.172107 12 C -0.008305 13 C 0.099756 14 C -0.326653 15 H 0.158274 16 C -0.400262 17 H 0.162058 18 H 0.160375 19 H 0.161439 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.633489 2 S 1.193410 3 O -0.628142 4 C -0.178929 6 C 0.269046 8 C 0.151326 10 C -0.179903 12 C -0.008305 13 C 0.099756 14 C -0.008005 16 C -0.076765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5634 Y= 0.3526 Z= 0.1674 Tot= 2.5930 N-N= 3.478452079026D+02 E-N=-6.239189770221D+02 KE=-3.448757155857D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169953 -0.930799 2 O -1.109025 -1.042097 3 O -1.068541 -0.904801 4 O -1.018982 -1.022620 5 O -0.995488 -1.003262 6 O -0.902724 -0.909000 7 O -0.851710 -0.862431 8 O -0.775269 -0.776729 9 O -0.749504 -0.640785 10 O -0.719713 -0.711983 11 O -0.636880 -0.628534 12 O -0.612517 -0.580173 13 O -0.603775 -0.610741 14 O -0.586281 -0.492669 15 O -0.546901 -0.405517 16 O -0.543800 -0.467708 17 O -0.528765 -0.521790 18 O -0.520664 -0.433600 19 O -0.515348 -0.518523 20 O -0.494503 -0.477829 21 O -0.472819 -0.385196 22 O -0.457546 -0.442943 23 O -0.443946 -0.388626 24 O -0.437723 -0.391816 25 O -0.426113 -0.329224 26 O -0.406314 -0.384426 27 O -0.376116 -0.362778 28 O -0.350111 -0.281669 29 O -0.314428 -0.335518 30 V -0.033746 -0.295629 31 V -0.014030 -0.165659 32 V 0.015655 -0.160616 33 V 0.023855 -0.266190 34 V 0.047484 -0.204449 35 V 0.078752 -0.204916 36 V 0.096953 -0.077933 37 V 0.130188 -0.220392 38 V 0.134094 -0.223205 39 V 0.147641 -0.239391 40 V 0.162509 -0.183222 41 V 0.168231 -0.213370 42 V 0.183824 -0.243726 43 V 0.192687 -0.210859 44 V 0.202136 -0.185186 45 V 0.206940 -0.241375 46 V 0.208529 -0.240877 47 V 0.210586 -0.227704 48 V 0.215363 -0.238693 49 V 0.218841 -0.241155 50 V 0.221438 -0.235315 51 V 0.225434 -0.246953 52 V 0.233248 -0.249266 53 V 0.270036 -0.071340 54 V 0.280057 -0.125952 55 V 0.285943 -0.105966 56 V 0.291286 -0.109394 57 V 0.322476 -0.042584 Total kinetic energy from orbitals=-3.448757155857D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 95.633 -15.868 97.807 -20.698 3.407 66.102 Calling FoFJK, ICntrl= 100147 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 8 -0.000019900 -0.000007022 0.000005642 2 16 -0.000436042 -0.000147200 -0.000736314 3 8 0.000902746 -0.000505367 0.000825880 4 6 0.000010895 -0.000025142 -0.000024748 5 1 0.000003161 0.000010816 -0.000001394 6 6 -0.000921035 0.000481895 -0.000814138 7 1 0.000004779 0.000008363 0.000004734 8 6 -0.000009746 0.000012957 0.000012276 9 1 0.000001570 -0.000004023 -0.000002372 10 6 0.000456618 0.000175612 0.000737228 11 1 -0.000001420 -0.000003415 -0.000002168 12 6 -0.000000080 0.000003896 0.000001366 13 6 0.000012526 -0.000002980 -0.000009133 14 6 -0.000003056 0.000003701 0.000003138 15 1 0.000001585 -0.000002547 -0.000000554 16 6 -0.000000276 0.000001549 0.000002273 17 1 0.000000424 0.000000359 -0.000000664 18 1 -0.000003055 -0.000001523 -0.000000710 19 1 0.000000303 0.000000071 -0.000000340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000921035 RMS 0.000297222 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002413934 RMS 0.000364824 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06361 0.00215 0.01087 0.01124 0.01212 Eigenvalues --- 0.01719 0.01862 0.01936 0.01951 0.02075 Eigenvalues --- 0.02515 0.02947 0.04203 0.04425 0.04665 Eigenvalues --- 0.06216 0.07954 0.08077 0.08515 0.08591 Eigenvalues --- 0.09481 0.10094 0.10404 0.10650 0.10771 Eigenvalues --- 0.10852 0.14147 0.14722 0.14915 0.16191 Eigenvalues --- 0.18687 0.23627 0.25896 0.26399 0.26830 Eigenvalues --- 0.26938 0.27262 0.27753 0.27934 0.28117 Eigenvalues --- 0.29214 0.36869 0.37694 0.39149 0.44912 Eigenvalues --- 0.49907 0.53681 0.62051 0.75702 0.76925 Eigenvalues --- 0.88140 Eigenvectors required to have negative eigenvalues: R3 R2 D22 D25 D24 1 -0.78235 0.21792 -0.18693 0.18052 -0.16081 R6 R10 D10 R5 D17 1 -0.15731 0.15274 0.14866 0.14562 -0.14146 RFO step: Lambda0=1.640493927D-07 Lambda=-6.45064371D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00783589 RMS(Int)= 0.00003284 Iteration 2 RMS(Cart)= 0.00005597 RMS(Int)= 0.00001381 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70377 0.00002 0.00000 -0.00205 -0.00205 2.70172 R2 2.78309 -0.00009 0.00000 -0.00245 -0.00245 2.78064 R3 3.69205 -0.00061 0.00000 -0.01809 -0.01809 3.67396 R4 2.05155 -0.00001 0.00000 -0.00036 -0.00036 2.05120 R5 2.62467 0.00011 0.00000 -0.00085 -0.00084 2.62383 R6 2.66634 0.00015 0.00000 0.00216 0.00216 2.66850 R7 2.06245 -0.00001 0.00000 0.00024 0.00024 2.06269 R8 2.81209 0.00011 0.00000 0.00078 0.00078 2.81287 R9 2.06346 0.00000 0.00000 0.00006 0.00006 2.06352 R10 2.62675 0.00001 0.00000 -0.00381 -0.00381 2.62294 R11 2.06403 0.00000 0.00000 -0.00101 -0.00101 2.06302 R12 2.79435 0.00003 0.00000 -0.00164 -0.00164 2.79271 R13 2.81179 0.00012 0.00000 0.00006 0.00005 2.81184 R14 2.53209 0.00000 0.00000 -0.00009 -0.00009 2.53200 R15 2.53454 0.00000 0.00000 0.00032 0.00032 2.53487 R16 2.04252 0.00000 0.00000 -0.00004 -0.00004 2.04248 R17 2.04318 0.00000 0.00000 -0.00005 -0.00005 2.04312 R18 2.03968 0.00000 0.00000 -0.00010 -0.00010 2.03959 R19 2.03961 0.00000 0.00000 -0.00005 -0.00005 2.03956 A1 2.23967 -0.00002 0.00000 0.00519 0.00519 2.24486 A2 2.07663 0.00241 0.00000 0.00401 0.00401 2.08064 A3 2.11397 -0.00013 0.00000 0.00054 0.00054 2.11451 A4 2.09789 -0.00003 0.00000 -0.00068 -0.00068 2.09721 A5 2.06046 0.00020 0.00000 0.00007 0.00007 2.06053 A6 1.69731 0.00060 0.00000 0.00271 0.00272 1.70002 A7 1.66896 -0.00086 0.00000 -0.00203 -0.00203 1.66693 A8 1.58194 0.00056 0.00000 0.00454 0.00454 1.58648 A9 2.11566 0.00016 0.00000 -0.00005 -0.00005 2.11561 A10 2.08849 -0.00035 0.00000 -0.00069 -0.00071 2.08778 A11 2.04637 0.00012 0.00000 -0.00068 -0.00068 2.04569 A12 2.08448 -0.00003 0.00000 -0.00169 -0.00169 2.08279 A13 2.08955 0.00006 0.00000 0.00143 0.00143 2.09098 A14 2.10090 0.00000 0.00000 0.00055 0.00055 2.10145 A15 2.09041 0.00007 0.00000 0.00237 0.00231 2.09272 A16 2.09465 -0.00010 0.00000 0.00373 0.00366 2.09831 A17 2.03207 0.00006 0.00000 0.00110 0.00104 2.03310 A18 2.01222 0.00019 0.00000 0.00020 0.00018 2.01241 A19 2.10588 -0.00009 0.00000 -0.00014 -0.00013 2.10575 A20 2.16497 -0.00010 0.00000 -0.00009 -0.00008 2.16489 A21 2.00986 0.00004 0.00000 0.00086 0.00083 2.01070 A22 2.11996 -0.00002 0.00000 -0.00008 -0.00007 2.11989 A23 2.15335 -0.00002 0.00000 -0.00077 -0.00076 2.15259 A24 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15578 0.00000 0.00000 0.00001 0.00001 2.15578 A26 1.97287 0.00000 0.00000 -0.00001 -0.00001 1.97287 A27 2.15847 0.00000 0.00000 0.00006 0.00006 2.15853 A28 2.15409 0.00000 0.00000 -0.00018 -0.00018 2.15391 A29 1.97056 0.00000 0.00000 0.00011 0.00011 1.97068 D1 -1.85678 0.00000 0.00000 0.00059 0.00059 -1.85619 D2 0.89578 -0.00019 0.00000 0.00246 0.00246 0.89824 D3 3.03408 -0.00009 0.00000 0.00251 0.00251 3.03659 D4 -1.19898 0.00003 0.00000 0.00223 0.00223 -1.19675 D5 1.84008 -0.00069 0.00000 -0.00792 -0.00792 1.83216 D6 0.07547 -0.00008 0.00000 -0.00723 -0.00723 0.06824 D7 -2.78684 0.00025 0.00000 -0.00118 -0.00118 -2.78801 D8 -1.14390 -0.00092 0.00000 -0.00737 -0.00737 -1.15127 D9 -2.90852 -0.00032 0.00000 -0.00667 -0.00667 -2.91520 D10 0.51236 0.00001 0.00000 -0.00062 -0.00062 0.51174 D11 0.01965 -0.00017 0.00000 -0.00185 -0.00185 0.01780 D12 -2.98473 -0.00037 0.00000 -0.00433 -0.00432 -2.98905 D13 3.00515 0.00005 0.00000 -0.00228 -0.00228 3.00287 D14 0.00077 -0.00014 0.00000 -0.00477 -0.00476 -0.00399 D15 1.19277 0.00095 0.00000 0.00163 0.00163 1.19441 D16 -1.96467 0.00079 0.00000 0.00032 0.00032 -1.96436 D17 -0.53017 -0.00003 0.00000 -0.00405 -0.00405 -0.53422 D18 2.59557 -0.00019 0.00000 -0.00537 -0.00537 2.59020 D19 2.87982 0.00028 0.00000 0.00166 0.00166 2.88148 D20 -0.27763 0.00012 0.00000 0.00034 0.00034 -0.27729 D21 3.05403 0.00009 0.00000 -0.00696 -0.00697 3.04706 D22 -0.48348 0.00019 0.00000 0.01395 0.01397 -0.46952 D23 0.05096 -0.00011 0.00000 -0.00929 -0.00930 0.04166 D24 2.79663 -0.00001 0.00000 0.01162 0.01164 2.80827 D25 0.43134 -0.00020 0.00000 -0.01799 -0.01800 0.41334 D26 -2.70530 -0.00004 0.00000 -0.01793 -0.01794 -2.72323 D27 -3.09338 -0.00010 0.00000 0.00250 0.00250 -3.09088 D28 0.05317 0.00006 0.00000 0.00256 0.00256 0.05574 D29 0.05946 0.00017 0.00000 0.01298 0.01297 0.07243 D30 -3.08720 0.00001 0.00000 0.01292 0.01291 -3.07429 D31 -3.06567 0.00034 0.00000 0.01435 0.01434 -3.05133 D32 0.07086 0.00018 0.00000 0.01428 0.01428 0.08513 D33 0.02617 0.00009 0.00000 0.00087 0.00087 0.02704 D34 -3.11285 0.00008 0.00000 0.00139 0.00139 -3.11145 D35 -3.13273 -0.00009 0.00000 -0.00056 -0.00056 -3.13329 D36 0.01145 -0.00009 0.00000 -0.00004 -0.00004 0.01141 D37 3.13534 -0.00008 0.00000 0.00029 0.00029 3.13563 D38 0.00696 -0.00008 0.00000 0.00037 0.00037 0.00733 D39 -0.00088 0.00009 0.00000 0.00035 0.00035 -0.00053 D40 -3.12926 0.00008 0.00000 0.00043 0.00043 -3.12883 Item Value Threshold Converged? Maximum Force 0.002414 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.028302 0.001800 NO RMS Displacement 0.007840 0.001200 NO Predicted change in Energy=-3.225751D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.065249 -1.924280 -0.010309 2 16 0 1.427966 -2.034887 -0.428374 3 8 0 2.177094 -3.243245 -0.807645 4 6 0 2.702892 -4.006405 1.547039 5 1 0 2.310124 -4.948296 1.916863 6 6 0 3.507576 -3.958079 0.416550 7 1 0 3.716238 -4.855903 -0.168091 8 6 0 2.247832 -2.785376 2.091154 9 1 0 1.511192 -2.800358 2.897088 10 6 0 2.613510 -1.585994 1.495919 11 1 0 2.192384 -0.646963 1.860182 12 6 0 4.385644 -2.777993 0.188409 13 6 0 3.872856 -1.489857 0.728576 14 6 0 5.558531 -2.911649 -0.445421 15 1 0 5.918401 -3.851053 -0.840656 16 6 0 4.495540 -0.315345 0.549350 17 1 0 5.418326 -0.204832 0.000581 18 1 0 6.243891 -2.092219 -0.612018 19 1 0 4.130729 0.617962 0.950237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.429688 0.000000 3 O 2.614441 1.471452 0.000000 4 C 3.703746 3.068319 2.530497 0.000000 5 H 4.230618 3.842694 3.216806 1.085447 0.000000 6 C 4.020965 2.955900 1.944177 1.388473 2.159944 7 H 4.684979 3.641713 2.319194 2.165685 2.516491 8 C 3.149810 2.753805 2.935590 1.412109 2.170825 9 H 3.363216 3.413440 3.790070 2.167333 2.492544 10 C 2.979395 2.304327 2.871123 2.422600 3.402104 11 H 3.107246 2.783551 3.722662 3.412408 4.303317 12 C 4.408415 3.111348 2.467038 2.487273 3.464902 13 C 3.902889 2.759181 2.882699 2.893391 3.976803 14 C 5.598247 4.222626 3.416911 3.650078 4.503384 15 H 6.217823 4.861322 3.790501 4.008082 4.671992 16 C 4.746511 3.650039 3.973566 4.222901 5.301921 17 H 5.622459 4.410904 4.515614 4.921084 5.986109 18 H 6.210143 4.819767 4.231072 4.567747 5.479684 19 H 4.890171 4.030274 4.670734 4.876440 5.935672 6 7 8 9 10 6 C 0.000000 7 H 1.091529 0.000000 8 C 2.401350 3.398160 0.000000 9 H 3.388058 4.299166 1.091968 0.000000 10 C 2.755209 3.831089 1.387999 2.157095 0.000000 11 H 3.844124 4.914387 2.151565 2.485218 1.091702 12 C 1.488507 2.211991 2.861945 3.949673 2.504177 13 C 2.514540 3.486949 2.485094 3.463715 1.477840 14 C 2.458542 2.692783 4.172635 5.250306 3.768197 15 H 2.721048 2.512287 4.817079 5.873516 4.638144 16 C 3.776668 4.662478 3.678370 4.538006 2.460199 17 H 4.232122 4.955604 4.591485 5.512913 3.465637 18 H 3.467969 3.771479 4.874022 5.934116 4.228396 19 H 4.649010 5.602291 4.053357 4.726216 2.730778 11 12 13 14 15 11 H 0.000000 12 C 3.485183 0.000000 13 C 2.194308 1.487961 0.000000 14 C 4.666428 1.339877 2.498252 0.000000 15 H 5.607488 2.135364 3.495997 1.080832 0.000000 16 C 2.670726 2.491384 1.341393 2.976628 4.056832 17 H 3.749706 2.779005 2.137696 2.746895 3.775273 18 H 4.961375 2.136365 2.789595 1.081174 1.803252 19 H 2.487009 3.489681 2.135072 4.055198 5.135676 16 17 18 19 16 C 0.000000 17 H 1.079302 0.000000 18 H 2.750052 2.149201 0.000000 19 H 1.079287 1.799095 3.775073 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 8 0 -2.759072 0.486246 -0.366953 2 16 0 -1.397852 0.371993 -0.788893 3 8 0 -0.652443 -0.838628 -1.168281 4 6 0 -0.121235 -1.598797 1.186156 5 1 0 -0.514906 -2.539198 1.558802 6 6 0 0.680164 -1.554169 0.053185 7 1 0 0.885159 -2.453458 -0.530503 8 6 0 -0.572056 -0.375848 1.729487 9 1 0 -1.306313 -0.387845 2.537643 10 6 0 -0.205600 0.821706 1.131060 11 1 0 -0.623628 1.762272 1.494932 12 6 0 1.560064 -0.376366 -0.179647 13 6 0 1.051647 0.913807 0.359790 14 6 0 2.730762 -0.513639 -0.816743 15 1 0 3.087441 -1.454501 -1.211404 16 6 0 1.676300 2.086668 0.176646 17 1 0 2.597673 2.194246 -0.375071 18 1 0 3.417370 0.304029 -0.986824 19 1 0 1.314683 3.021453 0.576984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589021 0.9422949 0.8590275 Standard basis: VSTO-6G (5D, 7F) 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 347.7671661205 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\jh6215\Desktop\TS Lab\Exercise3\endo_extra\endo_extra_TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001254 -0.000956 0.000912 Ang= 0.21 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) = 0.644066960251E-02 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0002 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 8 -0.000015148 0.000000303 0.000004839 2 16 -0.000024006 0.000002470 -0.000051122 3 8 0.000013027 -0.000017215 -0.000007322 4 6 -0.000012658 0.000008547 0.000020910 5 1 0.000000879 0.000000128 0.000001274 6 6 -0.000000521 0.000006449 -0.000014826 7 1 0.000002593 -0.000003235 0.000001196 8 6 -0.000010429 -0.000054810 0.000020318 9 1 0.000001831 -0.000000573 0.000001801 10 6 0.000013317 0.000041220 0.000010179 11 1 0.000005753 0.000015134 0.000021436 12 6 0.000008871 -0.000001332 -0.000004388 13 6 0.000018132 0.000005706 -0.000004420 14 6 -0.000000594 0.000001304 0.000001499 15 1 0.000000003 -0.000000112 0.000000054 16 6 -0.000000684 -0.000004119 -0.000001134 17 1 -0.000000260 -0.000000104 -0.000000463 18 1 -0.000000280 0.000000014 -0.000000030 19 1 0.000000174 0.000000226 0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054810 RMS 0.000014303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000165673 RMS 0.000027025 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06368 0.00234 0.01089 0.01128 0.01210 Eigenvalues --- 0.01719 0.01865 0.01936 0.01955 0.02078 Eigenvalues --- 0.02518 0.02952 0.04199 0.04425 0.04662 Eigenvalues --- 0.06216 0.07951 0.08072 0.08515 0.08591 Eigenvalues --- 0.09472 0.10094 0.10403 0.10650 0.10771 Eigenvalues --- 0.10852 0.14146 0.14722 0.14915 0.16189 Eigenvalues --- 0.18679 0.23621 0.25895 0.26398 0.26830 Eigenvalues --- 0.26938 0.27259 0.27749 0.27934 0.28117 Eigenvalues --- 0.29198 0.36869 0.37693 0.39148 0.44912 Eigenvalues --- 0.49905 0.53680 0.62051 0.75701 0.76924 Eigenvalues --- 0.88029 Eigenvectors required to have negative eigenvalues: R3 R2 D22 D25 D24 1 -0.77932 0.21805 -0.18961 0.18408 -0.16308 R6 R10 D10 R5 D26 1 -0.15751 0.15308 0.14848 0.14559 0.14286 RFO step: Lambda0=2.574692018D-08 Lambda=-1.31898737D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043171 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70172 0.00002 0.00000 -0.00001 -0.00001 2.70171 R2 2.78064 0.00001 0.00000 0.00008 0.00008 2.78072 R3 3.67396 0.00005 0.00000 -0.00085 -0.00085 3.67311 R4 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05119 R5 2.62383 0.00003 0.00000 0.00009 0.00009 2.62393 R6 2.66850 0.00000 0.00000 -0.00006 -0.00006 2.66843 R7 2.06269 0.00000 0.00000 0.00002 0.00002 2.06271 R8 2.81287 0.00001 0.00000 0.00004 0.00004 2.81291 R9 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R10 2.62294 0.00005 0.00000 0.00006 0.00006 2.62300 R11 2.06302 0.00002 0.00000 0.00002 0.00002 2.06304 R12 2.79271 0.00002 0.00000 -0.00001 -0.00001 2.79270 R13 2.81184 0.00001 0.00000 0.00001 0.00001 2.81185 R14 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.24486 0.00000 0.00000 0.00001 0.00001 2.24487 A2 2.08064 0.00017 0.00000 0.00013 0.00013 2.08077 A3 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A4 2.09721 -0.00001 0.00000 0.00004 0.00004 2.09725 A5 2.06053 0.00002 0.00000 -0.00001 -0.00001 2.06052 A6 1.70002 0.00005 0.00000 0.00021 0.00021 1.70023 A7 1.66693 -0.00006 0.00000 -0.00003 -0.00003 1.66690 A8 1.58648 0.00004 0.00000 0.00023 0.00023 1.58672 A9 2.11561 0.00001 0.00000 -0.00004 -0.00004 2.11557 A10 2.08778 -0.00002 0.00000 -0.00008 -0.00008 2.08770 A11 2.04569 0.00001 0.00000 0.00000 0.00000 2.04569 A12 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A13 2.09098 0.00000 0.00000 0.00003 0.00003 2.09101 A14 2.10145 0.00000 0.00000 -0.00003 -0.00003 2.10142 A15 2.09272 0.00001 0.00000 -0.00003 -0.00003 2.09269 A16 2.09831 -0.00001 0.00000 0.00007 0.00007 2.09838 A17 2.03310 0.00001 0.00000 -0.00001 -0.00001 2.03310 A18 2.01241 0.00002 0.00000 -0.00003 -0.00003 2.01238 A19 2.10575 -0.00001 0.00000 0.00001 0.00001 2.10576 A20 2.16489 -0.00001 0.00000 0.00001 0.00001 2.16490 A21 2.01070 0.00001 0.00000 0.00002 0.00002 2.01072 A22 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A23 2.15259 -0.00001 0.00000 -0.00004 -0.00004 2.15254 A24 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -1.85619 0.00000 0.00000 0.00031 0.00031 -1.85588 D2 0.89824 -0.00001 0.00000 -0.00010 -0.00010 0.89813 D3 3.03659 -0.00001 0.00000 -0.00011 -0.00011 3.03648 D4 -1.19675 0.00000 0.00000 -0.00008 -0.00008 -1.19683 D5 1.83216 -0.00005 0.00000 -0.00015 -0.00015 1.83201 D6 0.06824 -0.00001 0.00000 -0.00024 -0.00024 0.06800 D7 -2.78801 0.00002 0.00000 0.00023 0.00023 -2.78778 D8 -1.15127 -0.00007 0.00000 -0.00023 -0.00023 -1.15150 D9 -2.91520 -0.00003 0.00000 -0.00032 -0.00032 -2.91552 D10 0.51174 0.00000 0.00000 0.00015 0.00015 0.51189 D11 0.01780 -0.00001 0.00000 0.00002 0.00002 0.01782 D12 -2.98905 -0.00003 0.00000 -0.00013 -0.00013 -2.98919 D13 3.00287 0.00001 0.00000 0.00009 0.00009 3.00296 D14 -0.00399 -0.00001 0.00000 -0.00006 -0.00006 -0.00405 D15 1.19441 0.00007 0.00000 -0.00011 -0.00011 1.19430 D16 -1.96436 0.00006 0.00000 -0.00018 -0.00018 -1.96453 D17 -0.53422 0.00000 0.00000 -0.00048 -0.00048 -0.53470 D18 2.59020 -0.00002 0.00000 -0.00055 -0.00055 2.58965 D19 2.88148 0.00002 0.00000 -0.00002 -0.00002 2.88146 D20 -0.27729 0.00001 0.00000 -0.00009 -0.00009 -0.27738 D21 3.04706 0.00002 0.00000 0.00019 0.00019 3.04725 D22 -0.46952 0.00001 0.00000 0.00028 0.00028 -0.46923 D23 0.04166 0.00000 0.00000 0.00004 0.00004 0.04169 D24 2.80827 0.00000 0.00000 0.00013 0.00013 2.80840 D25 0.41334 -0.00001 0.00000 -0.00060 -0.00060 0.41273 D26 -2.72323 0.00000 0.00000 -0.00067 -0.00067 -2.72391 D27 -3.09088 -0.00002 0.00000 -0.00052 -0.00052 -3.09140 D28 0.05574 -0.00001 0.00000 -0.00059 -0.00059 0.05515 D29 0.07243 0.00001 0.00000 0.00067 0.00067 0.07310 D30 -3.07429 0.00000 0.00000 0.00074 0.00074 -3.07354 D31 -3.05133 0.00002 0.00000 0.00075 0.00075 -3.05059 D32 0.08513 0.00001 0.00000 0.00082 0.00082 0.08595 D33 0.02704 0.00001 0.00000 0.00006 0.00006 0.02710 D34 -3.11145 0.00001 0.00000 0.00008 0.00008 -3.11138 D35 -3.13329 -0.00001 0.00000 -0.00002 -0.00002 -3.13331 D36 0.01141 -0.00001 0.00000 0.00000 0.00000 0.01140 D37 3.13563 -0.00001 0.00000 0.00009 0.00009 3.13571 D38 0.00733 -0.00001 0.00000 0.00008 0.00008 0.00741 D39 -0.00053 0.00001 0.00000 0.00001 0.00001 -0.00051 D40 -3.12883 0.00001 0.00000 0.00001 0.00001 -3.12882 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001609 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-5.307593D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(3,6) 1.9442 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0854 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3885 -DE/DX = 0.0 ! ! R6 R(4,8) 1.4121 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(6,12) 1.4885 -DE/DX = 0.0 ! ! R9 R(8,9) 1.092 -DE/DX = 0.0 ! ! R10 R(8,10) 1.388 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R12 R(10,13) 1.4778 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0812 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0793 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(1,2,3) 128.6208 -DE/DX = 0.0 ! ! A2 A(2,3,6) 119.212 -DE/DX = 0.0002 ! ! A3 A(5,4,6) 121.1523 -DE/DX = 0.0 ! ! A4 A(5,4,8) 120.1613 -DE/DX = 0.0 ! ! A5 A(6,4,8) 118.0598 -DE/DX = 0.0 ! ! A6 A(3,6,4) 97.4041 -DE/DX = 0.0 ! ! A7 A(3,6,7) 95.5082 -DE/DX = -0.0001 ! ! A8 A(3,6,12) 90.8989 -DE/DX = 0.0 ! ! A9 A(4,6,7) 121.2155 -DE/DX = 0.0 ! ! A10 A(4,6,12) 119.6208 -DE/DX = 0.0 ! ! A11 A(7,6,12) 117.2095 -DE/DX = 0.0 ! ! A12 A(4,8,9) 119.3352 -DE/DX = 0.0 ! ! A13 A(4,8,10) 119.8043 -DE/DX = 0.0 ! ! A14 A(9,8,10) 120.404 -DE/DX = 0.0 ! ! A15 A(8,10,11) 119.9039 -DE/DX = 0.0 ! ! A16 A(8,10,13) 120.2244 -DE/DX = 0.0 ! ! A17 A(11,10,13) 116.4882 -DE/DX = 0.0 ! ! A18 A(6,12,13) 115.3024 -DE/DX = 0.0 ! ! A19 A(6,12,14) 120.6505 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.0391 -DE/DX = 0.0 ! ! A21 A(10,13,12) 115.2045 -DE/DX = 0.0 ! ! A22 A(10,13,16) 121.4605 -DE/DX = 0.0 ! ! A23 A(12,13,16) 123.3343 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.4455 -DE/DX = 0.0 ! ! A25 A(12,14,18) 123.5173 -DE/DX = 0.0 ! ! A26 A(15,14,18) 113.037 -DE/DX = 0.0 ! ! A27 A(13,16,17) 123.6748 -DE/DX = 0.0 ! ! A28 A(13,16,19) 123.41 -DE/DX = 0.0 ! ! A29 A(17,16,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(1,2,3,6) -106.3516 -DE/DX = 0.0 ! ! D2 D(2,3,6,4) 51.4652 -DE/DX = 0.0 ! ! D3 D(2,3,6,7) 173.9837 -DE/DX = 0.0 ! ! D4 D(2,3,6,12) -68.5688 -DE/DX = 0.0 ! ! D5 D(5,4,6,3) 104.9753 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) 3.9098 -DE/DX = 0.0 ! ! D7 D(5,4,6,12) -159.7413 -DE/DX = 0.0 ! ! D8 D(8,4,6,3) -65.963 -DE/DX = -0.0001 ! ! D9 D(8,4,6,7) -167.0285 -DE/DX = 0.0 ! ! D10 D(8,4,6,12) 29.3204 -DE/DX = 0.0 ! ! D11 D(5,4,8,9) 1.0201 -DE/DX = 0.0 ! ! D12 D(5,4,8,10) -171.2602 -DE/DX = 0.0 ! ! D13 D(6,4,8,9) 172.0516 -DE/DX = 0.0 ! ! D14 D(6,4,8,10) -0.2288 -DE/DX = 0.0 ! ! D15 D(3,6,12,13) 68.4345 -DE/DX = 0.0001 ! ! D16 D(3,6,12,14) -112.5493 -DE/DX = 0.0001 ! ! D17 D(4,6,12,13) -30.6087 -DE/DX = 0.0 ! ! D18 D(4,6,12,14) 148.4075 -DE/DX = 0.0 ! ! D19 D(7,6,12,13) 165.0965 -DE/DX = 0.0 ! ! D20 D(7,6,12,14) -15.8873 -DE/DX = 0.0 ! ! D21 D(4,8,10,11) 174.5834 -DE/DX = 0.0 ! ! D22 D(4,8,10,13) -26.9013 -DE/DX = 0.0 ! ! D23 D(9,8,10,11) 2.3868 -DE/DX = 0.0 ! ! D24 D(9,8,10,13) 160.9021 -DE/DX = 0.0 ! ! D25 D(8,10,13,12) 23.6825 -DE/DX = 0.0 ! ! D26 D(8,10,13,16) -156.0298 -DE/DX = 0.0 ! ! D27 D(11,10,13,12) -177.0943 -DE/DX = 0.0 ! ! D28 D(11,10,13,16) 3.1934 -DE/DX = 0.0 ! ! D29 D(6,12,13,10) 4.1501 -DE/DX = 0.0 ! ! D30 D(6,12,13,16) -176.1437 -DE/DX = 0.0 ! ! D31 D(14,12,13,10) -174.8285 -DE/DX = 0.0 ! ! D32 D(14,12,13,16) 4.8777 -DE/DX = 0.0 ! ! D33 D(6,12,14,15) 1.5491 -DE/DX = 0.0 ! ! D34 D(6,12,14,18) -178.2732 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) -179.5242 -DE/DX = 0.0 ! ! D36 D(13,12,14,18) 0.6535 -DE/DX = 0.0 ! ! D37 D(10,13,16,17) 179.6582 -DE/DX = 0.0 ! ! D38 D(10,13,16,19) 0.4199 -DE/DX = 0.0 ! ! D39 D(12,13,16,17) -0.0302 -DE/DX = 0.0 ! ! D40 D(12,13,16,19) -179.2685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.065249 -1.924280 -0.010309 2 16 0 1.427966 -2.034887 -0.428374 3 8 0 2.177094 -3.243245 -0.807645 4 6 0 2.702892 -4.006405 1.547039 5 1 0 2.310124 -4.948296 1.916863 6 6 0 3.507576 -3.958079 0.416550 7 1 0 3.716238 -4.855903 -0.168091 8 6 0 2.247832 -2.785376 2.091154 9 1 0 1.511192 -2.800358 2.897088 10 6 0 2.613510 -1.585994 1.495919 11 1 0 2.192384 -0.646963 1.860182 12 6 0 4.385644 -2.777993 0.188409 13 6 0 3.872856 -1.489857 0.728576 14 6 0 5.558531 -2.911649 -0.445421 15 1 0 5.918401 -3.851053 -0.840656 16 6 0 4.495540 -0.315345 0.549350 17 1 0 5.418326 -0.204832 0.000581 18 1 0 6.243891 -2.092219 -0.612018 19 1 0 4.130729 0.617962 0.950237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.429688 0.000000 3 O 2.614441 1.471452 0.000000 4 C 3.703746 3.068319 2.530497 0.000000 5 H 4.230618 3.842694 3.216806 1.085447 0.000000 6 C 4.020965 2.955900 1.944177 1.388473 2.159944 7 H 4.684979 3.641713 2.319194 2.165685 2.516491 8 C 3.149810 2.753805 2.935590 1.412109 2.170825 9 H 3.363216 3.413440 3.790070 2.167333 2.492544 10 C 2.979395 2.304327 2.871123 2.422600 3.402104 11 H 3.107246 2.783551 3.722662 3.412408 4.303317 12 C 4.408415 3.111348 2.467038 2.487273 3.464902 13 C 3.902889 2.759181 2.882699 2.893391 3.976803 14 C 5.598247 4.222626 3.416911 3.650078 4.503384 15 H 6.217823 4.861322 3.790501 4.008082 4.671992 16 C 4.746511 3.650039 3.973566 4.222901 5.301921 17 H 5.622459 4.410904 4.515614 4.921084 5.986109 18 H 6.210143 4.819767 4.231072 4.567747 5.479684 19 H 4.890171 4.030274 4.670734 4.876440 5.935672 6 7 8 9 10 6 C 0.000000 7 H 1.091529 0.000000 8 C 2.401350 3.398160 0.000000 9 H 3.388058 4.299166 1.091968 0.000000 10 C 2.755209 3.831089 1.387999 2.157095 0.000000 11 H 3.844124 4.914387 2.151565 2.485218 1.091702 12 C 1.488507 2.211991 2.861945 3.949673 2.504177 13 C 2.514540 3.486949 2.485094 3.463715 1.477840 14 C 2.458542 2.692783 4.172635 5.250306 3.768197 15 H 2.721048 2.512287 4.817079 5.873516 4.638144 16 C 3.776668 4.662478 3.678370 4.538006 2.460199 17 H 4.232122 4.955604 4.591485 5.512913 3.465637 18 H 3.467969 3.771479 4.874022 5.934116 4.228396 19 H 4.649010 5.602291 4.053357 4.726216 2.730778 11 12 13 14 15 11 H 0.000000 12 C 3.485183 0.000000 13 C 2.194308 1.487961 0.000000 14 C 4.666428 1.339877 2.498252 0.000000 15 H 5.607488 2.135364 3.495997 1.080832 0.000000 16 C 2.670726 2.491384 1.341393 2.976628 4.056832 17 H 3.749706 2.779005 2.137696 2.746895 3.775273 18 H 4.961375 2.136365 2.789595 1.081174 1.803252 19 H 2.487009 3.489681 2.135072 4.055198 5.135676 16 17 18 19 16 C 0.000000 17 H 1.079302 0.000000 18 H 2.750052 2.149201 0.000000 19 H 1.079287 1.799095 3.775073 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 8 0 -2.759072 0.486246 -0.366953 2 16 0 -1.397852 0.371993 -0.788893 3 8 0 -0.652443 -0.838628 -1.168281 4 6 0 -0.121235 -1.598797 1.186156 5 1 0 -0.514906 -2.539198 1.558802 6 6 0 0.680164 -1.554169 0.053185 7 1 0 0.885159 -2.453458 -0.530503 8 6 0 -0.572056 -0.375848 1.729487 9 1 0 -1.306313 -0.387845 2.537643 10 6 0 -0.205600 0.821706 1.131060 11 1 0 -0.623628 1.762272 1.494932 12 6 0 1.560064 -0.376366 -0.179647 13 6 0 1.051647 0.913807 0.359790 14 6 0 2.730762 -0.513639 -0.816743 15 1 0 3.087441 -1.454501 -1.211404 16 6 0 1.676300 2.086668 0.176646 17 1 0 2.597673 2.194246 -0.375071 18 1 0 3.417370 0.304029 -0.986824 19 1 0 1.314683 3.021453 0.576984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589021 0.9422949 0.8590275 ********************************************************************** 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 -- -1.17073 -1.10936 -1.07008 -1.01845 -0.99501 Alpha occ. eigenvalues -- -0.90242 -0.85087 -0.77493 -0.74981 -0.71957 Alpha occ. eigenvalues -- -0.63637 -0.61213 -0.60350 -0.58617 -0.54761 Alpha occ. eigenvalues -- -0.54386 -0.52825 -0.52117 -0.51495 -0.49413 Alpha occ. eigenvalues -- -0.47357 -0.45720 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37557 -0.35051 -0.31417 Alpha virt. eigenvalues -- -0.03288 -0.01498 0.01499 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09708 0.13077 0.13463 0.14823 Alpha virt. eigenvalues -- 0.16322 0.16932 0.18461 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20749 0.20903 0.21112 0.21595 0.21938 Alpha virt. eigenvalues -- 0.22190 0.22621 0.23366 0.27001 0.28013 Alpha virt. eigenvalues -- 0.28583 0.29143 0.32249 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01845 -0.99501 1 1 O 1S 0.46249 0.40688 -0.38609 -0.02782 0.07637 2 1PX 0.25076 0.14061 -0.09912 -0.01005 0.00912 3 1PY -0.04849 -0.00713 -0.02095 0.00250 -0.00685 4 1PZ -0.07104 -0.05442 0.01867 0.01522 -0.01371 5 2 S 1S 0.60941 0.10649 0.09997 -0.04460 -0.02016 6 1PX -0.12703 -0.26900 0.26954 0.00182 -0.05267 7 1PY -0.16400 0.07746 -0.24170 0.01686 -0.02021 8 1PZ 0.06216 0.02610 -0.14687 0.04500 -0.02517 9 1D 0 -0.04557 -0.01303 -0.01206 0.00825 -0.00666 10 1D+1 -0.04293 -0.02582 0.00205 0.00744 -0.00663 11 1D-1 0.02214 -0.00050 0.02334 -0.00652 -0.00421 12 1D+2 0.03777 0.04197 -0.05629 -0.00152 0.00713 13 1D-2 -0.05142 0.00473 -0.04213 0.00734 -0.00321 14 3 O 1S 0.38063 -0.21577 0.61741 -0.07583 0.03555 15 1PX -0.12129 -0.03948 -0.10593 0.01915 0.03744 16 1PY 0.16584 -0.03545 0.17027 -0.03687 -0.03335 17 1PZ 0.08657 -0.05808 0.03303 0.02401 0.02379 18 4 C 1S 0.10132 -0.27318 -0.14386 0.35308 0.16302 19 1PX -0.00171 -0.03621 -0.02177 -0.02678 0.07563 20 1PY 0.04803 -0.09257 -0.04750 0.08845 -0.04913 21 1PZ -0.02357 0.05759 0.00836 0.00736 -0.09754 22 5 H 1S 0.02618 -0.07597 -0.04265 0.13013 0.06589 23 6 C 1S 0.08933 -0.31021 -0.14139 0.10928 0.37115 24 1PX -0.02674 0.01370 -0.03185 -0.12450 0.05108 25 1PY 0.03930 -0.09045 -0.02801 -0.04172 0.01025 26 1PZ 0.01724 -0.04571 -0.04836 0.11696 -0.00381 27 7 H 1S 0.02160 -0.09745 -0.04468 0.02224 0.17207 28 8 C 1S 0.13064 -0.26554 -0.16734 0.38705 -0.13400 29 1PX 0.01136 -0.06624 -0.03447 0.02426 -0.00236 30 1PY 0.01383 0.00093 -0.01112 -0.04452 -0.13038 31 1PZ -0.05640 0.08340 0.03582 -0.05444 0.00744 32 9 H 1S 0.03848 -0.07350 -0.05422 0.14772 -0.05679 33 10 C 1S 0.14426 -0.26349 -0.17413 0.14106 -0.34806 34 1PX -0.01457 -0.06256 -0.03109 -0.09305 -0.05649 35 1PY -0.04768 0.08562 0.03542 -0.13503 -0.03352 36 1PZ -0.03500 0.02207 -0.00345 0.08530 0.01377 37 11 H 1S 0.04687 -0.07392 -0.06398 0.03668 -0.16197 38 12 C 1S 0.07727 -0.33127 -0.20250 -0.31864 0.28882 39 1PX -0.03662 0.05966 -0.00521 -0.13754 0.07031 40 1PY 0.00483 -0.00400 -0.01203 -0.09000 -0.19269 41 1PZ 0.01456 -0.03320 -0.02212 0.06774 -0.07196 42 13 C 1S 0.09604 -0.31226 -0.20550 -0.29258 -0.33510 43 1PX -0.03576 0.02282 -0.00693 -0.14016 0.05904 44 1PY -0.02636 0.06633 0.01793 -0.06307 -0.17928 45 1PZ 0.00354 -0.00080 -0.00966 0.08619 -0.06569 46 14 C 1S 0.01835 -0.14989 -0.12277 -0.34723 0.30606 47 1PX -0.01552 0.07823 0.04861 0.08865 -0.09070 48 1PY 0.00215 -0.00970 -0.00982 -0.04352 -0.04506 49 1PZ 0.00752 -0.04286 -0.03229 -0.05189 0.03916 50 15 H 1S 0.00531 -0.04993 -0.04141 -0.11962 0.14040 51 16 C 1S 0.02729 -0.13595 -0.11825 -0.31357 -0.33667 52 1PX -0.01408 0.03617 0.02338 0.02108 0.08535 53 1PY -0.01848 0.07564 0.05397 0.10386 0.07289 54 1PZ 0.00298 -0.00847 -0.00910 0.00725 -0.03912 55 17 H 1S 0.00722 -0.04806 -0.04418 -0.14005 -0.10423 56 18 H 1S 0.00559 -0.05136 -0.04637 -0.15122 0.08966 57 19 H 1S 0.00970 -0.04321 -0.04040 -0.10477 -0.14792 6 7 8 9 10 O O O O O Eigenvalues -- -0.90242 -0.85087 -0.77493 -0.74981 -0.71957 1 1 O 1S -0.07649 0.00490 0.03235 -0.46367 -0.18825 2 1PX 0.00413 -0.01112 -0.01125 0.22387 0.10939 3 1PY 0.00241 -0.01338 0.00991 -0.00803 -0.01134 4 1PZ 0.01261 -0.01125 0.02392 -0.05701 -0.02906 5 2 S 1S 0.03616 -0.02972 -0.04989 0.48298 0.18367 6 1PX 0.03575 -0.03722 -0.00141 0.07599 0.00606 7 1PY 0.00530 -0.05087 0.02058 0.04416 0.00630 8 1PZ 0.02402 -0.05020 0.04854 0.00856 -0.00186 9 1D 0 0.00807 -0.00297 0.00465 0.00743 0.00293 10 1D+1 0.00348 -0.00693 0.00345 0.00859 -0.00190 11 1D-1 0.00462 0.00404 -0.00195 0.00152 -0.00405 12 1D+2 -0.00693 -0.00902 -0.00033 -0.01230 0.00125 13 1D-2 0.00059 -0.00461 0.00454 0.00298 -0.00176 14 3 O 1S -0.03829 0.04959 0.10050 -0.46684 -0.17090 15 1PX -0.03840 -0.07463 0.06026 -0.15649 -0.00913 16 1PY 0.04792 0.00615 -0.09009 0.24146 0.09281 17 1PZ -0.03244 -0.03576 0.01857 0.06526 0.03345 18 4 C 1S -0.25415 0.31604 -0.10303 0.12750 -0.23276 19 1PX -0.10202 -0.13691 0.08792 0.03465 0.00718 20 1PY 0.12109 0.02045 -0.09799 -0.09383 0.15075 21 1PZ 0.15126 0.15805 -0.14992 -0.04438 0.01534 22 5 H 1S -0.12292 0.19084 -0.04561 0.08879 -0.18379 23 6 C 1S -0.33709 -0.19092 0.25707 0.01015 0.12447 24 1PX 0.09982 -0.10032 0.00885 -0.02756 0.19025 25 1PY 0.07614 -0.08586 -0.18257 -0.07799 0.11421 26 1PZ -0.08861 0.09582 -0.09850 0.12725 -0.14069 27 7 H 1S -0.14881 -0.08238 0.24120 -0.00395 0.06483 28 8 C 1S 0.29090 0.27495 -0.05414 -0.15734 0.20184 29 1PX -0.03896 -0.05559 -0.02958 0.02273 -0.10868 30 1PY 0.18133 -0.22780 0.22433 -0.04624 0.08956 31 1PZ 0.02147 0.06794 -0.00067 -0.07961 0.08428 32 9 H 1S 0.15097 0.17480 -0.01394 -0.11614 0.17392 33 10 C 1S 0.27443 -0.24962 0.27635 0.03092 -0.13716 34 1PX -0.11088 -0.08295 -0.11763 -0.00689 -0.19287 35 1PY -0.09734 -0.06297 0.14273 0.07553 -0.14522 36 1PZ 0.10490 0.08888 0.10124 -0.12706 0.12178 37 11 H 1S 0.11845 -0.10618 0.24490 0.03001 -0.06852 38 12 C 1S 0.11437 -0.15247 -0.23527 -0.09433 0.19069 39 1PX 0.19100 0.21738 0.07353 0.05183 -0.08643 40 1PY 0.01449 0.05188 -0.27501 -0.00431 -0.16359 41 1PZ -0.09957 -0.09091 -0.11064 -0.01134 -0.00695 42 13 C 1S -0.13672 -0.13256 -0.22268 -0.01125 -0.20526 43 1PX -0.08554 0.19024 -0.12516 -0.08282 0.15208 44 1PY -0.14363 0.18822 0.25556 0.04189 -0.01518 45 1PZ 0.03757 -0.06486 0.12043 0.01176 -0.10735 46 14 C 1S 0.36799 0.26034 0.17637 0.10774 -0.22132 47 1PX -0.01919 0.08247 0.11026 0.07722 -0.20023 48 1PY 0.00184 0.04000 -0.12431 -0.01237 -0.03577 49 1PZ 0.01034 -0.03103 -0.08889 -0.03642 0.08856 50 15 H 1S 0.16218 0.12235 0.18654 0.08039 -0.14874 51 16 C 1S -0.31836 0.32226 0.18889 -0.03312 0.23909 52 1PX 0.02456 0.07424 -0.01269 -0.03139 0.14369 53 1PY 0.02428 0.04529 0.17899 0.01023 0.16594 54 1PZ -0.00797 -0.03192 0.03873 0.00521 -0.06498 55 17 H 1S -0.12584 0.20260 0.08859 -0.02831 0.20765 56 18 H 1S 0.15696 0.17647 0.08394 0.07630 -0.19594 57 19 H 1S -0.14106 0.15065 0.19038 -0.00386 0.15953 11 12 13 14 15 O O O O O Eigenvalues -- -0.63637 -0.61213 -0.60350 -0.58617 -0.54761 1 1 O 1S 0.05703 -0.07655 0.07428 -0.02898 -0.33225 2 1PX -0.03925 0.09239 -0.09409 0.14344 0.45385 3 1PY -0.01050 -0.00733 0.00017 0.10516 0.06788 4 1PZ 0.05958 0.04845 0.02231 0.25010 -0.28008 5 2 S 1S -0.04481 0.02669 -0.06432 0.04708 0.02751 6 1PX 0.04493 -0.01616 0.01341 0.13932 -0.32972 7 1PY -0.02541 0.01381 -0.03399 0.16468 0.18589 8 1PZ 0.08916 0.11873 -0.03125 0.37501 -0.03838 9 1D 0 -0.00048 0.00587 0.00425 0.01049 -0.00125 10 1D+1 0.00697 0.00233 -0.00041 -0.00453 -0.00196 11 1D-1 -0.01287 -0.01426 0.01515 -0.03005 -0.01076 12 1D+2 0.00107 0.00131 -0.01893 0.02440 0.05885 13 1D-2 -0.00368 0.00879 -0.00338 -0.00578 0.03265 14 3 O 1S -0.02231 0.02100 0.01676 0.08215 0.25918 15 1PX 0.04832 0.04861 -0.10706 0.35984 0.10624 16 1PY 0.00071 -0.11700 0.04644 -0.12878 -0.44986 17 1PZ 0.12371 0.10693 -0.06700 0.28546 -0.21289 18 4 C 1S -0.05226 -0.06432 0.17670 0.04245 0.02842 19 1PX 0.12417 0.04576 0.05859 -0.27189 0.00261 20 1PY 0.30012 -0.15720 -0.19094 -0.01428 0.09641 21 1PZ -0.18092 -0.22295 -0.01350 0.05127 0.02274 22 5 H 1S -0.25814 -0.00479 0.18000 0.10736 -0.03762 23 6 C 1S -0.01958 0.09407 -0.12977 -0.10174 -0.04284 24 1PX -0.13304 -0.20461 -0.04222 -0.13304 -0.05183 25 1PY 0.20431 -0.23601 0.06911 0.13821 -0.00173 26 1PZ 0.13778 -0.01665 0.23017 -0.21513 -0.02389 27 7 H 1S -0.18363 0.15457 -0.20222 -0.06548 -0.01301 28 8 C 1S -0.03605 0.01062 -0.17110 -0.06836 0.00838 29 1PX 0.21694 -0.13284 0.10660 -0.15215 0.15643 30 1PY 0.05264 0.25686 0.09958 -0.18487 -0.02349 31 1PZ -0.29295 0.01480 -0.11525 -0.09930 -0.09089 32 9 H 1S -0.25737 0.07028 -0.19360 -0.01311 -0.12146 33 10 C 1S -0.02099 0.01792 0.19865 -0.00640 0.02186 34 1PX 0.04041 -0.23109 -0.13736 -0.13684 0.08533 35 1PY -0.28384 -0.08675 0.15171 0.12871 -0.05503 36 1PZ -0.06875 0.11504 0.11140 -0.24864 0.05049 37 11 H 1S -0.18853 0.03533 0.24730 0.05752 -0.02999 38 12 C 1S -0.10336 -0.06960 0.18716 0.04959 0.00989 39 1PX -0.12872 0.01836 0.19195 -0.06291 0.10276 40 1PY 0.02644 0.31620 0.04797 0.01709 0.00380 41 1PZ 0.08543 0.01142 -0.01199 -0.18019 -0.00424 42 13 C 1S -0.09975 0.02598 -0.20398 -0.05242 -0.00966 43 1PX -0.05169 0.22620 -0.00430 -0.13457 0.01271 44 1PY -0.13611 -0.09908 -0.15447 -0.00266 -0.00183 45 1PZ 0.01247 -0.17696 0.01699 -0.14191 0.10029 46 14 C 1S 0.08661 -0.01825 -0.04828 0.00252 0.00427 47 1PX 0.24739 0.10908 -0.25815 -0.10708 -0.07046 48 1PY 0.03877 0.31764 0.16717 0.01285 0.04022 49 1PZ -0.11410 -0.00881 0.20690 -0.04979 0.07107 50 15 H 1S 0.09853 -0.15673 -0.23327 -0.01996 -0.05801 51 16 C 1S 0.09137 -0.04685 0.03391 0.00579 -0.00103 52 1PX 0.17099 0.19087 0.18094 -0.03882 -0.00493 53 1PY 0.19112 -0.22748 0.26249 0.11589 0.03547 54 1PZ -0.06936 -0.16664 -0.04563 -0.06560 0.06955 55 17 H 1S 0.18205 0.13021 0.15247 0.01075 -0.02490 56 18 H 1S 0.18334 0.20032 -0.06852 -0.03333 -0.01899 57 19 H 1S 0.09574 -0.22925 0.12416 0.06430 0.03858 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52825 -0.52117 -0.51495 -0.49413 1 1 O 1S -0.02596 -0.03039 0.11476 0.05547 -0.00248 2 1PX 0.01909 0.06200 -0.13243 -0.08932 0.07634 3 1PY -0.26598 0.11132 0.40090 0.11169 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-0.05844 24 1PX -0.11904 -0.07941 -0.02057 -0.07240 -0.14886 25 1PY -0.04984 0.35224 -0.11295 -0.08448 0.02903 26 1PZ 0.06486 0.27605 -0.00847 -0.00063 0.21456 27 7 H 1S -0.02996 -0.30708 0.05801 0.08029 -0.16104 28 8 C 1S 0.01953 -0.02959 0.03578 0.06214 0.00075 29 1PX 0.05684 -0.10404 0.16383 -0.04342 -0.13702 30 1PY 0.02892 -0.10256 0.04073 -0.09809 0.33606 31 1PZ -0.18679 0.13988 -0.23047 0.07249 0.11146 32 9 H 1S -0.11855 0.11323 -0.19413 0.09810 0.13389 33 10 C 1S -0.03439 -0.06157 0.02827 -0.07223 -0.08707 34 1PX -0.07767 -0.21615 -0.10962 0.07336 -0.03754 35 1PY -0.09734 0.37093 -0.15670 0.03658 -0.28054 36 1PZ 0.03832 0.14255 0.00407 -0.05820 0.05391 37 11 H 1S -0.05106 0.28636 -0.05447 -0.04172 -0.19688 38 12 C 1S -0.02465 0.02878 -0.07788 -0.00654 0.04392 39 1PX 0.28641 -0.10862 0.15743 0.12176 0.02595 40 1PY -0.06484 -0.10047 -0.03860 0.05887 0.11793 41 1PZ -0.11787 0.08730 -0.18274 -0.08105 0.07464 42 13 C 1S -0.01061 -0.04795 -0.03315 -0.04110 0.04609 43 1PX 0.12801 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0.06840 8 1PZ -0.00602 0.00507 0.01028 -0.04057 0.01515 9 1D 0 0.01176 -0.00560 0.03831 -0.14900 0.93186 10 1D+1 -0.00079 -0.00461 0.13877 0.55128 0.21460 11 1D-1 -0.00124 0.00180 -0.20925 0.74318 -0.00179 12 1D+2 0.00372 -0.00197 -0.37188 0.24740 0.15400 13 1D-2 -0.00502 -0.00055 0.81903 0.21132 -0.08401 14 3 O 1S -0.00073 -0.00030 0.05962 0.00355 0.04826 15 1PX 0.00289 -0.00217 -0.01557 0.01400 -0.08558 16 1PY 0.00331 -0.00130 0.22211 0.00543 0.09594 17 1PZ -0.00258 -0.00301 0.03800 0.05013 0.07636 18 4 C 1S -0.42296 0.02784 -0.00093 -0.00132 0.00531 19 1PX 0.16014 -0.04271 0.00393 -0.00036 0.00124 20 1PY 0.34505 -0.08098 0.00084 0.00176 -0.00318 21 1PZ -0.13272 0.04510 0.00209 -0.00201 0.00030 22 5 H 1S 0.65577 -0.10190 0.00196 0.00233 -0.00438 23 6 C 1S -0.00071 0.04595 0.00884 -0.00443 0.00508 24 1PX -0.10034 0.00688 -0.01680 0.00563 -0.00414 25 1PY -0.09149 0.05926 -0.00305 -0.00412 0.00088 26 1PZ 0.08456 0.01658 -0.01688 0.00583 -0.01469 27 7 H 1S -0.01862 0.00689 -0.00197 0.00115 -0.00124 28 8 C 1S -0.02500 0.03212 -0.00149 0.00117 0.00573 29 1PX -0.02905 0.04109 -0.00258 -0.00650 -0.00021 30 1PY -0.20441 0.04911 -0.00206 -0.00056 0.00604 31 1PZ 0.02826 -0.04993 -0.00219 -0.01371 -0.00005 32 9 H 1S -0.02316 0.02821 0.00087 0.00318 -0.00349 33 10 C 1S 0.16766 -0.09320 -0.00056 -0.01606 -0.02210 34 1PX -0.07165 -0.02396 0.00104 0.01322 0.02572 35 1PY 0.02254 0.04778 -0.00435 -0.00154 0.01267 36 1PZ 0.10126 0.00160 0.00489 0.03225 0.02592 37 11 H 1S -0.17385 0.03742 0.00149 0.00311 0.00309 38 12 C 1S 0.05608 -0.01203 0.00165 0.00234 -0.00069 39 1PX 0.02173 0.12884 0.00354 0.00055 0.00042 40 1PY -0.10272 0.02363 -0.00277 -0.00124 0.00042 41 1PZ -0.04514 -0.06620 0.00235 -0.00117 -0.00026 42 13 C 1S 0.05481 -0.02627 0.00182 0.00406 0.00090 43 1PX 0.03727 -0.13239 -0.00054 -0.00024 -0.00721 44 1PY -0.00467 -0.17998 -0.00078 0.00238 -0.00231 45 1PZ -0.03265 0.05173 0.00054 0.00526 -0.00382 46 14 C 1S -0.11599 -0.25941 -0.00164 -0.00129 -0.00040 47 1PX 0.00821 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0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838671 Mulliken charges: 1 1 O -0.628816 2 S 1.189928 3 O -0.624256 4 C -0.353606 5 H 0.172579 6 C 0.122747 7 H 0.145149 8 C 0.003098 9 H 0.146582 10 C -0.349638 11 H 0.171427 12 C -0.008055 13 C 0.099413 14 C -0.327576 15 H 0.158196 16 C -0.400730 17 H 0.161900 18 H 0.160327 19 H 0.161329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.628816 2 S 1.189928 3 O -0.624256 4 C -0.181027 6 C 0.267896 8 C 0.149679 10 C -0.178211 12 C -0.008055 13 C 0.099413 14 C -0.009052 16 C -0.077500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4747 Y= 0.3394 Z= 0.0837 Tot= 2.4993 N-N= 3.477671661205D+02 E-N=-6.237616251372D+02 KE=-3.449023149947D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928115 2 O -1.109365 -1.039696 3 O -1.070076 -0.910463 4 O -1.018450 -1.022804 5 O -0.995011 -1.003387 6 O -0.902418 -0.909162 7 O -0.850875 -0.862409 8 O -0.774933 -0.775828 9 O -0.749810 -0.639469 10 O -0.719571 -0.713552 11 O -0.636366 -0.628328 12 O -0.612135 -0.580058 13 O -0.603504 -0.608427 14 O -0.586174 -0.493872 15 O -0.547610 -0.401910 16 O -0.543860 -0.468354 17 O -0.528251 -0.520718 18 O -0.521169 -0.435022 19 O -0.514948 -0.520550 20 O -0.494128 -0.478175 21 O -0.473572 -0.384981 22 O -0.457198 -0.441359 23 O -0.444280 -0.383775 24 O -0.437598 -0.394203 25 O -0.426616 -0.333321 26 O -0.405900 -0.387193 27 O -0.375574 -0.363628 28 O -0.350507 -0.278952 29 O -0.314166 -0.337405 30 V -0.032884 -0.297145 31 V -0.014984 -0.161600 32 V 0.014992 -0.156509 33 V 0.024350 -0.268584 34 V 0.047541 -0.207580 35 V 0.079103 -0.202603 36 V 0.097078 -0.079847 37 V 0.130770 -0.220406 38 V 0.134633 -0.223517 39 V 0.148228 -0.239217 40 V 0.163216 -0.183429 41 V 0.169323 -0.213318 42 V 0.184606 -0.243081 43 V 0.193196 -0.210283 44 V 0.202706 -0.185515 45 V 0.207489 -0.241317 46 V 0.209031 -0.240942 47 V 0.211118 -0.227796 48 V 0.215954 -0.239409 49 V 0.219385 -0.240663 50 V 0.221900 -0.234900 51 V 0.226208 -0.247086 52 V 0.233665 -0.249049 53 V 0.270008 -0.070496 54 V 0.280135 -0.125989 55 V 0.285825 -0.105885 56 V 0.291427 -0.109252 57 V 0.322495 -0.042694 Total kinetic energy from orbitals=-3.449023149947D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FTS|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|O,0.0652493189, -1.9242803113,-0.0103093528|S,1.4279656839,-2.0348868113,-0.4283743193 |O,2.1770943468,-3.2432454306,-0.807645262|C,2.7028919024,-4.006405109 8,1.547039485|H,2.3101243956,-4.9482962116,1.916862683|C,3.5075757231, -3.9580788029,0.4165504886|H,3.7162383859,-4.8559032744,-0.1680914613| C,2.2478323828,-2.7853760258,2.0911542365|H,1.5111915577,-2.8003577275 ,2.8970884383|C,2.6135100474,-1.5859944008,1.4959191385|H,2.1923842001 ,-0.6469632137,1.8601816748|C,4.3856437233,-2.7779934249,0.1884092687| C,3.8728555908,-1.4898567268,0.7285755172|C,5.5585312937,-2.9116486527 ,-0.4454210781|H,5.918401344,-3.8510534539,-0.840655668|C,4.4955404939 ,-0.3153451721,0.5493503939|H,5.4183258344,-0.2048322683,0.0005810555| H,6.2438912598,-2.0922188572,-0.6120179986|H,4.1307289956,0.6179619858 ,0.9502367599||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064407|RMSD=2. 637e-009|RMSF=1.430e-005|Dipole=0.9732251,0.1355603,0.036067|PG=C01 [X (C8H8O2S1)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:32:52 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\endo_extra\endo_extra_TS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.0652493189,-1.9242803113,-0.0103093528 S,0,1.4279656839,-2.0348868113,-0.4283743193 O,0,2.1770943468,-3.2432454306,-0.807645262 C,0,2.7028919024,-4.0064051098,1.547039485 H,0,2.3101243956,-4.9482962116,1.916862683 C,0,3.5075757231,-3.9580788029,0.4165504886 H,0,3.7162383859,-4.8559032744,-0.1680914613 C,0,2.2478323828,-2.7853760258,2.0911542365 H,0,1.5111915577,-2.8003577275,2.8970884383 C,0,2.6135100474,-1.5859944008,1.4959191385 H,0,2.1923842001,-0.6469632137,1.8601816748 C,0,4.3856437233,-2.7779934249,0.1884092687 C,0,3.8728555908,-1.4898567268,0.7285755172 C,0,5.5585312937,-2.9116486527,-0.4454210781 H,0,5.918401344,-3.8510534539,-0.840655668 C,0,4.4955404939,-0.3153451721,0.5493503939 H,0,5.4183258344,-0.2048322683,0.0005810555 H,0,6.2438912598,-2.0922188572,-0.6120179986 H,0,4.1307289956,0.6179619858,0.9502367599 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.4715 calculate D2E/DX2 analytically ! ! R3 R(3,6) 1.9442 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0854 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R6 R(4,8) 1.4121 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0915 calculate D2E/DX2 analytically ! ! R8 R(6,12) 1.4885 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.092 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.388 calculate D2E/DX2 analytically ! ! R11 R(10,11) 1.0917 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.4778 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.488 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3399 calculate D2E/DX2 analytically ! ! R15 R(13,16) 1.3414 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(14,18) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(16,17) 1.0793 calculate D2E/DX2 analytically ! ! R19 R(16,19) 1.0793 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 128.6208 calculate D2E/DX2 analytically ! ! A2 A(2,3,6) 119.212 calculate D2E/DX2 analytically ! ! A3 A(5,4,6) 121.1523 calculate D2E/DX2 analytically ! ! A4 A(5,4,8) 120.1613 calculate D2E/DX2 analytically ! ! A5 A(6,4,8) 118.0598 calculate D2E/DX2 analytically ! ! A6 A(3,6,4) 97.4041 calculate D2E/DX2 analytically ! ! A7 A(3,6,7) 95.5082 calculate D2E/DX2 analytically ! ! A8 A(3,6,12) 90.8989 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 121.2155 calculate D2E/DX2 analytically ! ! A10 A(4,6,12) 119.6208 calculate D2E/DX2 analytically ! ! A11 A(7,6,12) 117.2095 calculate D2E/DX2 analytically ! ! A12 A(4,8,9) 119.3352 calculate D2E/DX2 analytically ! ! A13 A(4,8,10) 119.8043 calculate D2E/DX2 analytically ! ! A14 A(9,8,10) 120.404 calculate D2E/DX2 analytically ! ! A15 A(8,10,11) 119.9039 calculate D2E/DX2 analytically ! ! A16 A(8,10,13) 120.2244 calculate D2E/DX2 analytically ! ! A17 A(11,10,13) 116.4882 calculate D2E/DX2 analytically ! ! A18 A(6,12,13) 115.3024 calculate D2E/DX2 analytically ! ! A19 A(6,12,14) 120.6505 calculate D2E/DX2 analytically ! ! A20 A(13,12,14) 124.0391 calculate D2E/DX2 analytically ! ! A21 A(10,13,12) 115.2045 calculate D2E/DX2 analytically ! ! A22 A(10,13,16) 121.4605 calculate D2E/DX2 analytically ! ! A23 A(12,13,16) 123.3343 calculate D2E/DX2 analytically ! ! A24 A(12,14,15) 123.4455 calculate D2E/DX2 analytically ! ! A25 A(12,14,18) 123.5173 calculate D2E/DX2 analytically ! ! A26 A(15,14,18) 113.037 calculate D2E/DX2 analytically ! ! A27 A(13,16,17) 123.6748 calculate D2E/DX2 analytically ! ! A28 A(13,16,19) 123.41 calculate D2E/DX2 analytically ! ! A29 A(17,16,19) 112.9114 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,6) -106.3516 calculate D2E/DX2 analytically ! ! D2 D(2,3,6,4) 51.4652 calculate D2E/DX2 analytically ! ! D3 D(2,3,6,7) 173.9837 calculate D2E/DX2 analytically ! ! D4 D(2,3,6,12) -68.5688 calculate D2E/DX2 analytically ! ! D5 D(5,4,6,3) 104.9753 calculate D2E/DX2 analytically ! ! D6 D(5,4,6,7) 3.9098 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,12) -159.7413 calculate D2E/DX2 analytically ! ! D8 D(8,4,6,3) -65.963 calculate D2E/DX2 analytically ! ! D9 D(8,4,6,7) -167.0285 calculate D2E/DX2 analytically ! ! D10 D(8,4,6,12) 29.3204 calculate D2E/DX2 analytically ! ! D11 D(5,4,8,9) 1.0201 calculate D2E/DX2 analytically ! ! D12 D(5,4,8,10) -171.2602 calculate D2E/DX2 analytically ! ! D13 D(6,4,8,9) 172.0516 calculate D2E/DX2 analytically ! ! D14 D(6,4,8,10) -0.2288 calculate D2E/DX2 analytically ! ! D15 D(3,6,12,13) 68.4345 calculate D2E/DX2 analytically ! ! D16 D(3,6,12,14) -112.5493 calculate D2E/DX2 analytically ! ! D17 D(4,6,12,13) -30.6087 calculate D2E/DX2 analytically ! ! D18 D(4,6,12,14) 148.4075 calculate D2E/DX2 analytically ! ! D19 D(7,6,12,13) 165.0965 calculate D2E/DX2 analytically ! ! D20 D(7,6,12,14) -15.8873 calculate D2E/DX2 analytically ! ! D21 D(4,8,10,11) 174.5834 calculate D2E/DX2 analytically ! ! D22 D(4,8,10,13) -26.9013 calculate D2E/DX2 analytically ! ! D23 D(9,8,10,11) 2.3868 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,13) 160.9021 calculate D2E/DX2 analytically ! ! D25 D(8,10,13,12) 23.6825 calculate D2E/DX2 analytically ! ! D26 D(8,10,13,16) -156.0298 calculate D2E/DX2 analytically ! ! D27 D(11,10,13,12) -177.0943 calculate D2E/DX2 analytically ! ! D28 D(11,10,13,16) 3.1934 calculate D2E/DX2 analytically ! ! D29 D(6,12,13,10) 4.1501 calculate D2E/DX2 analytically ! ! D30 D(6,12,13,16) -176.1437 calculate D2E/DX2 analytically ! ! D31 D(14,12,13,10) -174.8285 calculate D2E/DX2 analytically ! ! D32 D(14,12,13,16) 4.8777 calculate D2E/DX2 analytically ! ! D33 D(6,12,14,15) 1.5491 calculate D2E/DX2 analytically ! ! D34 D(6,12,14,18) -178.2732 calculate D2E/DX2 analytically ! ! D35 D(13,12,14,15) -179.5242 calculate D2E/DX2 analytically ! ! D36 D(13,12,14,18) 0.6535 calculate D2E/DX2 analytically ! ! D37 D(10,13,16,17) 179.6582 calculate D2E/DX2 analytically ! ! D38 D(10,13,16,19) 0.4199 calculate D2E/DX2 analytically ! ! D39 D(12,13,16,17) -0.0302 calculate D2E/DX2 analytically ! ! D40 D(12,13,16,19) -179.2685 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.065249 -1.924280 -0.010309 2 16 0 1.427966 -2.034887 -0.428374 3 8 0 2.177094 -3.243245 -0.807645 4 6 0 2.702892 -4.006405 1.547039 5 1 0 2.310124 -4.948296 1.916863 6 6 0 3.507576 -3.958079 0.416550 7 1 0 3.716238 -4.855903 -0.168091 8 6 0 2.247832 -2.785376 2.091154 9 1 0 1.511192 -2.800358 2.897088 10 6 0 2.613510 -1.585994 1.495919 11 1 0 2.192384 -0.646963 1.860182 12 6 0 4.385644 -2.777993 0.188409 13 6 0 3.872856 -1.489857 0.728576 14 6 0 5.558531 -2.911649 -0.445421 15 1 0 5.918401 -3.851053 -0.840656 16 6 0 4.495540 -0.315345 0.549350 17 1 0 5.418326 -0.204832 0.000581 18 1 0 6.243891 -2.092219 -0.612018 19 1 0 4.130729 0.617962 0.950237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 S 1.429688 0.000000 3 O 2.614441 1.471452 0.000000 4 C 3.703746 3.068319 2.530497 0.000000 5 H 4.230618 3.842694 3.216806 1.085447 0.000000 6 C 4.020965 2.955900 1.944177 1.388473 2.159944 7 H 4.684979 3.641713 2.319194 2.165685 2.516491 8 C 3.149810 2.753805 2.935590 1.412109 2.170825 9 H 3.363216 3.413440 3.790070 2.167333 2.492544 10 C 2.979395 2.304327 2.871123 2.422600 3.402104 11 H 3.107246 2.783551 3.722662 3.412408 4.303317 12 C 4.408415 3.111348 2.467038 2.487273 3.464902 13 C 3.902889 2.759181 2.882699 2.893391 3.976803 14 C 5.598247 4.222626 3.416911 3.650078 4.503384 15 H 6.217823 4.861322 3.790501 4.008082 4.671992 16 C 4.746511 3.650039 3.973566 4.222901 5.301921 17 H 5.622459 4.410904 4.515614 4.921084 5.986109 18 H 6.210143 4.819767 4.231072 4.567747 5.479684 19 H 4.890171 4.030274 4.670734 4.876440 5.935672 6 7 8 9 10 6 C 0.000000 7 H 1.091529 0.000000 8 C 2.401350 3.398160 0.000000 9 H 3.388058 4.299166 1.091968 0.000000 10 C 2.755209 3.831089 1.387999 2.157095 0.000000 11 H 3.844124 4.914387 2.151565 2.485218 1.091702 12 C 1.488507 2.211991 2.861945 3.949673 2.504177 13 C 2.514540 3.486949 2.485094 3.463715 1.477840 14 C 2.458542 2.692783 4.172635 5.250306 3.768197 15 H 2.721048 2.512287 4.817079 5.873516 4.638144 16 C 3.776668 4.662478 3.678370 4.538006 2.460199 17 H 4.232122 4.955604 4.591485 5.512913 3.465637 18 H 3.467969 3.771479 4.874022 5.934116 4.228396 19 H 4.649010 5.602291 4.053357 4.726216 2.730778 11 12 13 14 15 11 H 0.000000 12 C 3.485183 0.000000 13 C 2.194308 1.487961 0.000000 14 C 4.666428 1.339877 2.498252 0.000000 15 H 5.607488 2.135364 3.495997 1.080832 0.000000 16 C 2.670726 2.491384 1.341393 2.976628 4.056832 17 H 3.749706 2.779005 2.137696 2.746895 3.775273 18 H 4.961375 2.136365 2.789595 1.081174 1.803252 19 H 2.487009 3.489681 2.135072 4.055198 5.135676 16 17 18 19 16 C 0.000000 17 H 1.079302 0.000000 18 H 2.750052 2.149201 0.000000 19 H 1.079287 1.799095 3.775073 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 8 0 -2.759072 0.486246 -0.366953 2 16 0 -1.397852 0.371993 -0.788893 3 8 0 -0.652443 -0.838628 -1.168281 4 6 0 -0.121235 -1.598797 1.186156 5 1 0 -0.514906 -2.539198 1.558802 6 6 0 0.680164 -1.554169 0.053185 7 1 0 0.885159 -2.453458 -0.530503 8 6 0 -0.572056 -0.375848 1.729487 9 1 0 -1.306313 -0.387845 2.537643 10 6 0 -0.205600 0.821706 1.131060 11 1 0 -0.623628 1.762272 1.494932 12 6 0 1.560064 -0.376366 -0.179647 13 6 0 1.051647 0.913807 0.359790 14 6 0 2.730762 -0.513639 -0.816743 15 1 0 3.087441 -1.454501 -1.211404 16 6 0 1.676300 2.086668 0.176646 17 1 0 2.597673 2.194246 -0.375071 18 1 0 3.417370 0.304029 -0.986824 19 1 0 1.314683 3.021453 0.576984 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589021 0.9422949 0.8590275 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 -5.213890539652 0.918872597023 -0.693440789763 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 S2 Shell 2 SPD 6 bf 5 - 13 -2.641556932773 0.702964031796 -1.490791693111 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 O3 Shell 3 SP 6 bf 14 - 17 -1.232939408489 -1.584776933108 -2.207731815551 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 -0.229101812528 -3.021288858408 2.241510535324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 22 - 22 -0.973030662470 -4.798388446596 2.945708940077 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 C6 Shell 6 SP 6 bf 23 - 26 1.285324355311 -2.936953034474 0.100505464588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 27 - 27 1.672708401729 -4.636363010269 -1.002504663739 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 C8 Shell 8 SP 6 bf 28 - 31 -1.081029946987 -0.710249901436 3.268256172635 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 32 - 32 -2.468574485003 -0.732920421315 4.795450609692 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 33 - 36 -0.388528160572 1.552799931528 2.137393442453 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 H11 Shell 11 S 6 bf 37 - 37 -1.178486221299 3.330211156057 2.825012364680 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 C12 Shell 12 SP 6 bf 38 - 41 2.948094309011 -0.711228992397 -0.339483521136 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 C13 Shell 13 SP 6 bf 42 - 45 1.987324167109 1.726845020902 0.679904174446 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 C14 Shell 14 SP 6 bf 46 - 49 5.160393160222 -0.970637380983 -1.543421336089 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 5.834418729794 -2.748609035306 -2.289221523042 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 C16 Shell 16 SP 6 bf 51 - 54 3.167747294883 3.943230817639 0.333812999882 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 H17 Shell 17 S 6 bf 55 - 55 4.908890925605 4.146524226911 -0.708780644312 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 H18 Shell 18 S 6 bf 56 - 56 6.457892477975 0.574531807744 -1.864826275917 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 2.484391144468 5.709718288498 1.090341532236 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 347.7671661205 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\jh6215\Desktop\TS Lab\Exercise3\endo_extra\endo_extra_TS.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) = 0.644066960314E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-09 -V/T= 1.0002 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=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.89D-04 Max=1.83D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.61D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.47D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.34D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.30D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.63 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 -- -1.17073 -1.10936 -1.07008 -1.01845 -0.99501 Alpha occ. eigenvalues -- -0.90242 -0.85087 -0.77493 -0.74981 -0.71957 Alpha occ. eigenvalues -- -0.63637 -0.61213 -0.60350 -0.58617 -0.54761 Alpha occ. eigenvalues -- -0.54386 -0.52825 -0.52117 -0.51495 -0.49413 Alpha occ. eigenvalues -- -0.47357 -0.45720 -0.44428 -0.43760 -0.42662 Alpha occ. eigenvalues -- -0.40590 -0.37557 -0.35051 -0.31417 Alpha virt. eigenvalues -- -0.03288 -0.01498 0.01499 0.02435 0.04754 Alpha virt. eigenvalues -- 0.07910 0.09708 0.13077 0.13463 0.14823 Alpha virt. eigenvalues -- 0.16322 0.16932 0.18461 0.19320 0.20271 Alpha virt. eigenvalues -- 0.20749 0.20903 0.21112 0.21595 0.21938 Alpha virt. eigenvalues -- 0.22190 0.22621 0.23366 0.27001 0.28013 Alpha virt. eigenvalues -- 0.28583 0.29143 0.32249 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07008 -1.01845 -0.99501 1 1 O 1S 0.46249 0.40688 -0.38609 -0.02782 0.07637 2 1PX 0.25076 0.14061 -0.09912 -0.01005 0.00912 3 1PY -0.04849 -0.00713 -0.02095 0.00250 -0.00685 4 1PZ -0.07104 -0.05442 0.01867 0.01522 -0.01371 5 2 S 1S 0.60941 0.10649 0.09997 -0.04460 -0.02016 6 1PX -0.12703 -0.26900 0.26954 0.00182 -0.05267 7 1PY -0.16400 0.07746 -0.24170 0.01686 -0.02021 8 1PZ 0.06216 0.02610 -0.14687 0.04500 -0.02517 9 1D 0 -0.04557 -0.01303 -0.01206 0.00825 -0.00666 10 1D+1 -0.04293 -0.02582 0.00205 0.00744 -0.00663 11 1D-1 0.02214 -0.00050 0.02334 -0.00652 -0.00421 12 1D+2 0.03777 0.04197 -0.05629 -0.00152 0.00713 13 1D-2 -0.05142 0.00473 -0.04213 0.00734 -0.00321 14 3 O 1S 0.38063 -0.21577 0.61741 -0.07583 0.03555 15 1PX -0.12129 -0.03948 -0.10593 0.01915 0.03744 16 1PY 0.16584 -0.03545 0.17027 -0.03687 -0.03335 17 1PZ 0.08657 -0.05808 0.03303 0.02401 0.02379 18 4 C 1S 0.10132 -0.27318 -0.14386 0.35308 0.16302 19 1PX -0.00171 -0.03621 -0.02177 -0.02678 0.07563 20 1PY 0.04803 -0.09257 -0.04750 0.08845 -0.04913 21 1PZ -0.02357 0.05759 0.00836 0.00736 -0.09754 22 5 H 1S 0.02618 -0.07597 -0.04265 0.13013 0.06589 23 6 C 1S 0.08933 -0.31021 -0.14139 0.10928 0.37115 24 1PX -0.02674 0.01370 -0.03185 -0.12450 0.05108 25 1PY 0.03930 -0.09045 -0.02801 -0.04172 0.01025 26 1PZ 0.01724 -0.04571 -0.04836 0.11696 -0.00381 27 7 H 1S 0.02160 -0.09745 -0.04468 0.02224 0.17207 28 8 C 1S 0.13064 -0.26554 -0.16734 0.38705 -0.13400 29 1PX 0.01136 -0.06624 -0.03447 0.02426 -0.00236 30 1PY 0.01383 0.00093 -0.01112 -0.04452 -0.13038 31 1PZ -0.05640 0.08340 0.03582 -0.05444 0.00744 32 9 H 1S 0.03848 -0.07350 -0.05422 0.14772 -0.05679 33 10 C 1S 0.14426 -0.26349 -0.17413 0.14106 -0.34806 34 1PX -0.01457 -0.06256 -0.03109 -0.09305 -0.05649 35 1PY -0.04768 0.08562 0.03542 -0.13503 -0.03352 36 1PZ -0.03500 0.02207 -0.00345 0.08530 0.01377 37 11 H 1S 0.04687 -0.07392 -0.06398 0.03668 -0.16197 38 12 C 1S 0.07727 -0.33127 -0.20250 -0.31864 0.28882 39 1PX -0.03662 0.05966 -0.00521 -0.13754 0.07031 40 1PY 0.00483 -0.00400 -0.01203 -0.09000 -0.19269 41 1PZ 0.01456 -0.03320 -0.02212 0.06774 -0.07196 42 13 C 1S 0.09604 -0.31226 -0.20550 -0.29258 -0.33510 43 1PX -0.03576 0.02282 -0.00693 -0.14016 0.05904 44 1PY -0.02636 0.06633 0.01793 -0.06307 -0.17928 45 1PZ 0.00354 -0.00080 -0.00966 0.08619 -0.06569 46 14 C 1S 0.01835 -0.14989 -0.12277 -0.34723 0.30606 47 1PX -0.01552 0.07823 0.04861 0.08865 -0.09070 48 1PY 0.00215 -0.00970 -0.00982 -0.04352 -0.04506 49 1PZ 0.00752 -0.04286 -0.03229 -0.05189 0.03916 50 15 H 1S 0.00531 -0.04993 -0.04141 -0.11962 0.14040 51 16 C 1S 0.02729 -0.13595 -0.11825 -0.31357 -0.33667 52 1PX -0.01408 0.03617 0.02338 0.02108 0.08535 53 1PY -0.01848 0.07564 0.05397 0.10386 0.07289 54 1PZ 0.00298 -0.00847 -0.00910 0.00725 -0.03912 55 17 H 1S 0.00722 -0.04806 -0.04418 -0.14005 -0.10423 56 18 H 1S 0.00559 -0.05136 -0.04637 -0.15122 0.08966 57 19 H 1S 0.00970 -0.04321 -0.04040 -0.10477 -0.14792 6 7 8 9 10 O O O O O Eigenvalues -- -0.90242 -0.85087 -0.77493 -0.74981 -0.71957 1 1 O 1S -0.07649 0.00490 0.03235 -0.46367 -0.18825 2 1PX 0.00413 -0.01112 -0.01125 0.22387 0.10939 3 1PY 0.00241 -0.01338 0.00991 -0.00803 -0.01134 4 1PZ 0.01261 -0.01125 0.02392 -0.05701 -0.02906 5 2 S 1S 0.03616 -0.02972 -0.04989 0.48298 0.18367 6 1PX 0.03575 -0.03722 -0.00141 0.07599 0.00606 7 1PY 0.00530 -0.05087 0.02058 0.04416 0.00630 8 1PZ 0.02402 -0.05020 0.04854 0.00856 -0.00186 9 1D 0 0.00807 -0.00297 0.00465 0.00743 0.00293 10 1D+1 0.00348 -0.00693 0.00345 0.00859 -0.00190 11 1D-1 0.00462 0.00404 -0.00195 0.00152 -0.00405 12 1D+2 -0.00693 -0.00902 -0.00033 -0.01230 0.00125 13 1D-2 0.00059 -0.00461 0.00454 0.00298 -0.00176 14 3 O 1S -0.03829 0.04959 0.10050 -0.46684 -0.17090 15 1PX -0.03840 -0.07463 0.06026 -0.15649 -0.00913 16 1PY 0.04792 0.00615 -0.09009 0.24146 0.09281 17 1PZ -0.03244 -0.03576 0.01857 0.06526 0.03345 18 4 C 1S -0.25415 0.31604 -0.10303 0.12750 -0.23276 19 1PX -0.10202 -0.13691 0.08792 0.03465 0.00718 20 1PY 0.12109 0.02045 -0.09799 -0.09383 0.15075 21 1PZ 0.15126 0.15805 -0.14992 -0.04438 0.01534 22 5 H 1S -0.12292 0.19084 -0.04561 0.08879 -0.18379 23 6 C 1S -0.33709 -0.19092 0.25707 0.01015 0.12447 24 1PX 0.09982 -0.10032 0.00885 -0.02756 0.19025 25 1PY 0.07614 -0.08586 -0.18257 -0.07799 0.11421 26 1PZ -0.08861 0.09582 -0.09850 0.12725 -0.14069 27 7 H 1S -0.14881 -0.08238 0.24120 -0.00395 0.06483 28 8 C 1S 0.29090 0.27495 -0.05414 -0.15734 0.20184 29 1PX -0.03896 -0.05559 -0.02958 0.02273 -0.10868 30 1PY 0.18133 -0.22780 0.22433 -0.04624 0.08956 31 1PZ 0.02147 0.06794 -0.00067 -0.07961 0.08428 32 9 H 1S 0.15097 0.17480 -0.01394 -0.11614 0.17392 33 10 C 1S 0.27443 -0.24962 0.27635 0.03092 -0.13716 34 1PX -0.11088 -0.08295 -0.11763 -0.00689 -0.19287 35 1PY -0.09734 -0.06297 0.14273 0.07553 -0.14522 36 1PZ 0.10490 0.08888 0.10124 -0.12706 0.12178 37 11 H 1S 0.11845 -0.10618 0.24490 0.03001 -0.06852 38 12 C 1S 0.11437 -0.15247 -0.23527 -0.09433 0.19069 39 1PX 0.19100 0.21738 0.07353 0.05183 -0.08643 40 1PY 0.01449 0.05188 -0.27501 -0.00431 -0.16359 41 1PZ -0.09957 -0.09091 -0.11064 -0.01134 -0.00695 42 13 C 1S -0.13672 -0.13256 -0.22268 -0.01125 -0.20526 43 1PX -0.08554 0.19024 -0.12516 -0.08282 0.15208 44 1PY -0.14363 0.18822 0.25556 0.04189 -0.01518 45 1PZ 0.03757 -0.06486 0.12043 0.01176 -0.10735 46 14 C 1S 0.36799 0.26034 0.17637 0.10774 -0.22132 47 1PX -0.01919 0.08247 0.11026 0.07722 -0.20023 48 1PY 0.00184 0.04000 -0.12431 -0.01237 -0.03577 49 1PZ 0.01034 -0.03103 -0.08889 -0.03642 0.08856 50 15 H 1S 0.16218 0.12235 0.18654 0.08039 -0.14874 51 16 C 1S -0.31836 0.32226 0.18889 -0.03312 0.23909 52 1PX 0.02456 0.07424 -0.01269 -0.03139 0.14369 53 1PY 0.02428 0.04529 0.17899 0.01023 0.16594 54 1PZ -0.00797 -0.03192 0.03873 0.00521 -0.06498 55 17 H 1S -0.12584 0.20260 0.08859 -0.02831 0.20765 56 18 H 1S 0.15696 0.17647 0.08394 0.07630 -0.19594 57 19 H 1S -0.14106 0.15065 0.19038 -0.00386 0.15953 11 12 13 14 15 O O O O O Eigenvalues -- -0.63637 -0.61213 -0.60350 -0.58617 -0.54761 1 1 O 1S 0.05703 -0.07655 0.07428 -0.02898 -0.33225 2 1PX -0.03925 0.09239 -0.09409 0.14344 0.45385 3 1PY -0.01050 -0.00733 0.00017 0.10516 0.06788 4 1PZ 0.05958 0.04845 0.02231 0.25010 -0.28008 5 2 S 1S -0.04481 0.02669 -0.06432 0.04708 0.02751 6 1PX 0.04493 -0.01616 0.01341 0.13932 -0.32972 7 1PY -0.02541 0.01381 -0.03399 0.16468 0.18589 8 1PZ 0.08916 0.11873 -0.03125 0.37501 -0.03838 9 1D 0 -0.00048 0.00587 0.00425 0.01049 -0.00125 10 1D+1 0.00697 0.00233 -0.00041 -0.00453 -0.00196 11 1D-1 -0.01287 -0.01426 0.01515 -0.03005 -0.01076 12 1D+2 0.00107 0.00131 -0.01893 0.02440 0.05885 13 1D-2 -0.00368 0.00879 -0.00338 -0.00578 0.03265 14 3 O 1S -0.02231 0.02100 0.01676 0.08215 0.25918 15 1PX 0.04832 0.04861 -0.10706 0.35984 0.10624 16 1PY 0.00071 -0.11700 0.04644 -0.12878 -0.44986 17 1PZ 0.12371 0.10693 -0.06700 0.28546 -0.21289 18 4 C 1S -0.05226 -0.06432 0.17670 0.04245 0.02842 19 1PX 0.12417 0.04576 0.05859 -0.27189 0.00261 20 1PY 0.30012 -0.15720 -0.19094 -0.01428 0.09641 21 1PZ -0.18092 -0.22295 -0.01350 0.05127 0.02274 22 5 H 1S -0.25814 -0.00479 0.18000 0.10736 -0.03762 23 6 C 1S -0.01958 0.09407 -0.12977 -0.10174 -0.04284 24 1PX -0.13304 -0.20461 -0.04222 -0.13304 -0.05183 25 1PY 0.20431 -0.23601 0.06911 0.13821 -0.00173 26 1PZ 0.13778 -0.01665 0.23017 -0.21513 -0.02389 27 7 H 1S -0.18363 0.15457 -0.20222 -0.06548 -0.01301 28 8 C 1S -0.03605 0.01062 -0.17110 -0.06836 0.00838 29 1PX 0.21694 -0.13284 0.10660 -0.15215 0.15643 30 1PY 0.05264 0.25686 0.09958 -0.18487 -0.02349 31 1PZ -0.29295 0.01480 -0.11525 -0.09930 -0.09089 32 9 H 1S -0.25737 0.07028 -0.19360 -0.01311 -0.12146 33 10 C 1S -0.02099 0.01792 0.19865 -0.00640 0.02186 34 1PX 0.04041 -0.23109 -0.13736 -0.13684 0.08533 35 1PY -0.28384 -0.08675 0.15171 0.12871 -0.05503 36 1PZ -0.06875 0.11504 0.11140 -0.24864 0.05049 37 11 H 1S -0.18853 0.03533 0.24730 0.05752 -0.02999 38 12 C 1S -0.10336 -0.06960 0.18716 0.04959 0.00989 39 1PX -0.12872 0.01836 0.19195 -0.06291 0.10276 40 1PY 0.02644 0.31620 0.04797 0.01709 0.00380 41 1PZ 0.08543 0.01142 -0.01199 -0.18019 -0.00424 42 13 C 1S -0.09975 0.02598 -0.20398 -0.05242 -0.00966 43 1PX -0.05169 0.22620 -0.00430 -0.13457 0.01271 44 1PY -0.13611 -0.09908 -0.15447 -0.00266 -0.00183 45 1PZ 0.01247 -0.17696 0.01699 -0.14191 0.10029 46 14 C 1S 0.08661 -0.01825 -0.04828 0.00252 0.00427 47 1PX 0.24739 0.10908 -0.25815 -0.10708 -0.07046 48 1PY 0.03877 0.31764 0.16717 0.01285 0.04022 49 1PZ -0.11410 -0.00881 0.20690 -0.04979 0.07107 50 15 H 1S 0.09853 -0.15673 -0.23327 -0.01996 -0.05801 51 16 C 1S 0.09137 -0.04685 0.03391 0.00579 -0.00103 52 1PX 0.17099 0.19087 0.18094 -0.03882 -0.00493 53 1PY 0.19112 -0.22748 0.26249 0.11589 0.03547 54 1PZ -0.06936 -0.16664 -0.04563 -0.06560 0.06955 55 17 H 1S 0.18205 0.13021 0.15247 0.01075 -0.02490 56 18 H 1S 0.18334 0.20032 -0.06852 -0.03333 -0.01899 57 19 H 1S 0.09574 -0.22925 0.12416 0.06430 0.03858 16 17 18 19 20 O O O O O Eigenvalues -- -0.54386 -0.52825 -0.52117 -0.51495 -0.49413 1 1 O 1S -0.02596 -0.03039 0.11476 0.05547 -0.00248 2 1PX 0.01909 0.06200 -0.13243 -0.08932 0.07634 3 1PY -0.26598 0.11132 0.40090 0.11169 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-0.05844 24 1PX -0.11904 -0.07941 -0.02057 -0.07240 -0.14886 25 1PY -0.04984 0.35224 -0.11295 -0.08448 0.02903 26 1PZ 0.06486 0.27605 -0.00847 -0.00063 0.21456 27 7 H 1S -0.02996 -0.30708 0.05801 0.08029 -0.16104 28 8 C 1S 0.01953 -0.02959 0.03578 0.06214 0.00075 29 1PX 0.05684 -0.10404 0.16383 -0.04342 -0.13702 30 1PY 0.02892 -0.10256 0.04073 -0.09809 0.33606 31 1PZ -0.18679 0.13988 -0.23047 0.07249 0.11146 32 9 H 1S -0.11855 0.11323 -0.19413 0.09810 0.13389 33 10 C 1S -0.03439 -0.06157 0.02827 -0.07223 -0.08707 34 1PX -0.07767 -0.21615 -0.10962 0.07336 -0.03754 35 1PY -0.09734 0.37093 -0.15670 0.03658 -0.28054 36 1PZ 0.03832 0.14255 0.00407 -0.05820 0.05391 37 11 H 1S -0.05106 0.28636 -0.05447 -0.04172 -0.19688 38 12 C 1S -0.02465 0.02878 -0.07788 -0.00654 0.04392 39 1PX 0.28641 -0.10862 0.15743 0.12176 0.02595 40 1PY -0.06484 -0.10047 -0.03860 0.05887 0.11793 41 1PZ -0.11787 0.08730 -0.18274 -0.08105 0.07464 42 13 C 1S -0.01061 -0.04795 -0.03315 -0.04110 0.04609 43 1PX 0.12801 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0.06840 8 1PZ -0.00602 0.00507 0.01028 -0.04057 0.01515 9 1D 0 0.01176 -0.00560 0.03831 -0.14900 0.93186 10 1D+1 -0.00079 -0.00461 0.13877 0.55128 0.21460 11 1D-1 -0.00124 0.00180 -0.20925 0.74318 -0.00179 12 1D+2 0.00372 -0.00197 -0.37188 0.24740 0.15400 13 1D-2 -0.00502 -0.00055 0.81903 0.21132 -0.08401 14 3 O 1S -0.00073 -0.00030 0.05962 0.00355 0.04826 15 1PX 0.00289 -0.00217 -0.01557 0.01400 -0.08558 16 1PY 0.00331 -0.00130 0.22211 0.00543 0.09594 17 1PZ -0.00258 -0.00301 0.03800 0.05013 0.07636 18 4 C 1S -0.42296 0.02784 -0.00093 -0.00132 0.00531 19 1PX 0.16014 -0.04271 0.00393 -0.00036 0.00124 20 1PY 0.34505 -0.08098 0.00084 0.00176 -0.00318 21 1PZ -0.13272 0.04510 0.00209 -0.00201 0.00030 22 5 H 1S 0.65577 -0.10190 0.00196 0.00233 -0.00438 23 6 C 1S -0.00071 0.04595 0.00884 -0.00443 0.00508 24 1PX -0.10034 0.00688 -0.01680 0.00563 -0.00414 25 1PY -0.09149 0.05926 -0.00305 -0.00412 0.00088 26 1PZ 0.08456 0.01658 -0.01688 0.00583 -0.01469 27 7 H 1S -0.01862 0.00689 -0.00197 0.00115 -0.00124 28 8 C 1S -0.02500 0.03212 -0.00149 0.00117 0.00573 29 1PX -0.02905 0.04109 -0.00258 -0.00650 -0.00021 30 1PY -0.20441 0.04911 -0.00206 -0.00056 0.00604 31 1PZ 0.02826 -0.04993 -0.00219 -0.01371 -0.00005 32 9 H 1S -0.02316 0.02821 0.00087 0.00318 -0.00349 33 10 C 1S 0.16766 -0.09320 -0.00056 -0.01606 -0.02210 34 1PX -0.07165 -0.02396 0.00104 0.01322 0.02572 35 1PY 0.02254 0.04778 -0.00435 -0.00154 0.01267 36 1PZ 0.10126 0.00160 0.00489 0.03225 0.02592 37 11 H 1S -0.17385 0.03742 0.00149 0.00311 0.00309 38 12 C 1S 0.05608 -0.01203 0.00165 0.00234 -0.00069 39 1PX 0.02173 0.12884 0.00354 0.00055 0.00042 40 1PY -0.10272 0.02363 -0.00277 -0.00124 0.00042 41 1PZ -0.04514 -0.06620 0.00235 -0.00117 -0.00026 42 13 C 1S 0.05481 -0.02627 0.00182 0.00406 0.00090 43 1PX 0.03727 -0.13239 -0.00054 -0.00024 -0.00721 44 1PY -0.00467 -0.17998 -0.00078 0.00238 -0.00231 45 1PZ -0.03265 0.05173 0.00054 0.00526 -0.00382 46 14 C 1S -0.11599 -0.25941 -0.00164 -0.00129 -0.00040 47 1PX 0.00821 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0.000000 0.000000 0.000000 19 1 O 0.000000 2 S 0.000000 3 O 0.000000 4 C 0.000000 5 H 0.000000 6 C 0.000000 7 H 0.000000 8 C 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 C 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.838671 Mulliken charges: 1 1 O -0.628816 2 S 1.189928 3 O -0.624256 4 C -0.353606 5 H 0.172579 6 C 0.122747 7 H 0.145149 8 C 0.003098 9 H 0.146582 10 C -0.349638 11 H 0.171427 12 C -0.008055 13 C 0.099413 14 C -0.327576 15 H 0.158196 16 C -0.400730 17 H 0.161900 18 H 0.160327 19 H 0.161329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.628816 2 S 1.189928 3 O -0.624256 4 C -0.181027 6 C 0.267896 8 C 0.149679 10 C -0.178211 12 C -0.008055 13 C 0.099413 14 C -0.009052 16 C -0.077500 APT charges: 1 1 O -0.762085 2 S 1.275684 3 O -0.566322 4 C -0.744334 5 H 0.217047 6 C 0.338764 7 H 0.145226 8 C 0.309337 9 H 0.163292 10 C -0.612243 11 H 0.185994 12 C -0.023525 13 C 0.219083 14 C -0.397916 15 H 0.215845 16 C -0.519197 17 H 0.170376 18 H 0.166715 19 H 0.218233 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.762085 2 S 1.275684 3 O -0.566322 4 C -0.527287 6 C 0.483989 8 C 0.472629 10 C -0.426249 12 C -0.023525 13 C 0.219083 14 C -0.015356 16 C -0.130589 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4747 Y= 0.3394 Z= 0.0837 Tot= 2.4993 N-N= 3.477671661205D+02 E-N=-6.237616251389D+02 KE=-3.449023149928D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170733 -0.928115 2 O -1.109365 -1.039696 3 O -1.070076 -0.910463 4 O -1.018450 -1.022804 5 O -0.995011 -1.003387 6 O -0.902418 -0.909162 7 O -0.850875 -0.862409 8 O -0.774933 -0.775828 9 O -0.749810 -0.639469 10 O -0.719571 -0.713552 11 O -0.636366 -0.628328 12 O -0.612135 -0.580058 13 O -0.603504 -0.608427 14 O -0.586174 -0.493872 15 O -0.547610 -0.401910 16 O -0.543860 -0.468354 17 O -0.528251 -0.520718 18 O -0.521169 -0.435022 19 O -0.514948 -0.520550 20 O -0.494128 -0.478175 21 O -0.473572 -0.384981 22 O -0.457198 -0.441359 23 O -0.444280 -0.383775 24 O -0.437598 -0.394203 25 O -0.426616 -0.333321 26 O -0.405900 -0.387193 27 O -0.375574 -0.363628 28 O -0.350507 -0.278952 29 O -0.314166 -0.337405 30 V -0.032884 -0.297145 31 V -0.014984 -0.161600 32 V 0.014992 -0.156509 33 V 0.024350 -0.268584 34 V 0.047541 -0.207580 35 V 0.079103 -0.202603 36 V 0.097078 -0.079847 37 V 0.130770 -0.220406 38 V 0.134633 -0.223517 39 V 0.148228 -0.239217 40 V 0.163216 -0.183429 41 V 0.169323 -0.213318 42 V 0.184606 -0.243081 43 V 0.193196 -0.210283 44 V 0.202706 -0.185515 45 V 0.207489 -0.241317 46 V 0.209031 -0.240942 47 V 0.211118 -0.227796 48 V 0.215954 -0.239409 49 V 0.219385 -0.240663 50 V 0.221900 -0.234900 51 V 0.226208 -0.247086 52 V 0.233665 -0.249049 53 V 0.270008 -0.070496 54 V 0.280135 -0.125989 55 V 0.285825 -0.105885 56 V 0.291427 -0.109252 57 V 0.322495 -0.042694 Total kinetic energy from orbitals=-3.449023149928D+01 Exact polarizability: 120.735 -11.426 119.316 -18.444 3.483 76.842 Approx polarizability: 95.245 -15.582 98.084 -20.928 3.371 65.969 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 --- -453.2595 -3.0769 -2.5886 -1.6895 0.0901 0.1756 Low frequencies --- 0.2322 57.3695 91.8799 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2486365 41.4013677 34.3878427 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 -- -453.2595 57.3694 91.8799 Red. masses -- 9.1943 3.7859 7.4147 Frc consts -- 1.1129 0.0073 0.0369 IR Inten -- 35.5635 0.1063 6.8424 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.04 0.02 0.01 0.01 -0.08 0.09 0.41 -0.20 2 16 0.09 0.04 0.11 0.02 -0.05 -0.04 0.11 -0.01 0.00 3 8 0.27 -0.16 0.27 0.00 -0.09 0.04 -0.06 -0.16 0.13 4 6 -0.07 0.05 0.04 0.02 0.04 0.08 0.10 -0.11 0.06 5 1 0.24 -0.03 0.12 0.06 0.05 0.14 0.18 -0.14 0.07 6 6 -0.35 0.17 -0.37 0.02 0.01 0.08 0.03 -0.05 0.01 7 1 -0.28 0.10 -0.24 0.05 -0.03 0.14 0.07 -0.03 0.00 8 6 0.00 -0.08 -0.01 -0.03 0.06 0.01 0.06 -0.15 0.10 9 1 0.19 0.05 0.16 -0.06 0.08 -0.02 0.10 -0.20 0.13 10 6 -0.20 -0.01 -0.32 -0.04 0.04 -0.03 -0.03 -0.11 0.11 11 1 -0.11 -0.04 -0.14 -0.07 0.05 -0.09 -0.06 -0.15 0.15 12 6 -0.01 0.03 -0.04 -0.04 0.03 -0.04 -0.04 0.01 -0.01 13 6 -0.01 0.02 -0.02 0.02 0.01 0.06 -0.10 -0.02 0.01 14 6 0.00 -0.02 0.02 -0.16 0.07 -0.27 -0.06 0.09 -0.06 15 1 -0.04 -0.02 -0.03 -0.21 0.08 -0.34 -0.01 0.12 -0.08 16 6 0.01 0.01 0.02 0.14 -0.02 0.25 -0.25 0.04 -0.13 17 1 0.05 0.00 0.08 0.20 -0.03 0.35 -0.33 0.12 -0.24 18 1 0.08 -0.05 0.14 -0.22 0.09 -0.40 -0.11 0.13 -0.07 19 1 -0.01 0.01 -0.01 0.18 -0.04 0.32 -0.32 0.02 -0.13 4 5 6 A A A Frequencies -- 145.7739 175.9073 223.1584 Red. masses -- 6.3126 10.7418 5.6716 Frc consts -- 0.0790 0.1958 0.1664 IR Inten -- 4.2261 6.3417 16.4003 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 -0.22 -0.04 0.35 0.12 0.55 -0.06 0.06 0.05 2 16 0.14 0.10 0.02 0.13 -0.07 -0.12 -0.04 0.11 0.05 3 8 0.23 0.17 -0.06 -0.03 -0.16 -0.14 0.06 0.16 0.08 4 6 -0.13 -0.02 0.05 -0.14 0.01 -0.06 0.12 -0.06 0.10 5 1 -0.19 -0.01 0.01 -0.19 0.02 -0.09 0.21 -0.07 0.20 6 6 -0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 -0.11 0.16 7 1 -0.06 -0.05 0.13 0.10 -0.03 0.11 0.21 -0.13 0.20 8 6 -0.07 -0.01 0.09 -0.20 0.02 -0.14 -0.10 -0.05 -0.13 9 1 -0.08 0.00 0.08 -0.33 0.04 -0.25 -0.19 -0.02 -0.21 10 6 0.01 -0.01 0.14 -0.11 0.02 -0.10 -0.19 -0.08 -0.29 11 1 0.07 -0.01 0.19 -0.16 0.02 -0.15 -0.23 -0.07 -0.35 12 6 -0.06 -0.04 0.05 -0.04 0.02 0.03 0.10 -0.08 0.03 13 6 -0.04 -0.03 0.05 -0.06 0.03 0.00 -0.04 -0.09 -0.09 14 6 -0.19 -0.03 -0.18 -0.05 0.07 0.01 0.06 -0.01 -0.06 15 1 -0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 -0.01 0.01 16 6 -0.15 -0.01 -0.17 -0.10 0.05 0.01 -0.05 -0.07 0.00 17 1 -0.23 -0.01 -0.30 -0.08 0.08 0.05 0.06 -0.05 0.19 18 1 -0.24 -0.02 -0.33 -0.09 0.10 -0.01 -0.06 0.06 -0.22 19 1 -0.16 0.01 -0.23 -0.16 0.04 -0.02 -0.18 -0.07 -0.11 7 8 9 A A A Frequencies -- 261.7548 307.3309 329.3013 Red. masses -- 4.4651 12.7510 2.6935 Frc consts -- 0.1802 0.7096 0.1721 IR Inten -- 0.1911 57.4226 7.4523 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.06 -0.06 -0.05 0.35 0.06 0.00 0.03 0.02 2 16 -0.01 -0.08 0.14 -0.18 -0.30 0.02 -0.03 -0.01 -0.04 3 8 0.03 -0.05 0.11 0.49 0.25 -0.21 0.06 0.03 -0.01 4 6 -0.19 0.01 -0.17 -0.01 0.04 0.03 0.00 -0.01 0.04 5 1 -0.36 0.02 -0.34 0.05 0.04 0.07 0.04 -0.01 0.08 6 6 0.07 0.01 0.01 -0.05 0.05 -0.02 -0.04 -0.04 -0.01 7 1 0.18 0.00 0.06 -0.05 0.03 0.02 -0.06 -0.03 -0.01 8 6 -0.19 0.01 -0.17 0.06 0.03 0.09 0.02 -0.01 0.05 9 1 -0.37 0.01 -0.33 0.17 0.05 0.19 0.07 -0.02 0.10 10 6 0.07 0.03 0.03 -0.01 0.00 0.01 -0.04 0.00 0.02 11 1 0.15 0.04 0.09 -0.06 0.01 -0.08 -0.05 0.00 0.01 12 6 0.10 0.00 0.07 0.03 0.01 0.03 -0.06 -0.03 0.01 13 6 0.10 0.00 0.07 0.00 0.00 0.01 -0.07 -0.04 0.01 14 6 0.04 0.10 -0.08 -0.04 -0.16 -0.05 -0.01 0.24 0.05 15 1 0.05 0.15 -0.18 -0.20 -0.23 -0.03 0.22 0.37 -0.03 16 6 0.06 0.00 -0.11 -0.06 0.04 0.05 0.14 -0.17 -0.10 17 1 0.03 -0.05 -0.17 -0.04 0.10 0.10 0.15 -0.43 -0.15 18 1 -0.02 0.15 -0.10 0.06 -0.27 -0.15 -0.18 0.42 0.17 19 1 0.06 0.05 -0.23 -0.15 0.01 0.03 0.37 -0.05 -0.18 10 11 12 A A A Frequencies -- 340.2391 402.0414 429.1158 Red. masses -- 11.7736 2.5725 3.0361 Frc consts -- 0.8030 0.2450 0.3294 IR Inten -- 82.1799 0.1832 7.8760 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.01 -0.14 0.00 0.00 0.00 0.02 0.00 0.01 2 16 0.19 -0.09 0.37 -0.01 0.01 -0.02 0.00 0.00 -0.01 3 8 -0.13 0.00 -0.42 0.00 0.00 0.03 0.10 0.03 0.15 4 6 -0.02 0.07 -0.01 -0.14 0.06 -0.03 -0.03 -0.03 -0.03 5 1 -0.04 0.10 0.07 -0.36 0.11 -0.13 -0.05 -0.01 -0.02 6 6 0.01 -0.08 0.03 -0.03 -0.05 0.02 0.04 -0.05 0.03 7 1 0.02 -0.11 0.10 -0.10 -0.09 0.06 0.13 -0.10 0.13 8 6 0.03 0.09 0.01 0.08 0.08 0.10 -0.05 -0.01 -0.06 9 1 0.16 0.11 0.13 0.25 0.17 0.25 -0.12 -0.02 -0.12 10 6 -0.13 0.06 -0.14 0.05 0.00 -0.05 0.07 0.01 0.09 11 1 -0.12 0.09 -0.16 0.14 0.05 -0.08 0.16 0.01 0.21 12 6 -0.16 -0.01 -0.14 0.07 -0.12 -0.03 -0.12 0.03 -0.20 13 6 -0.15 0.03 -0.21 0.04 -0.12 -0.08 -0.11 0.04 -0.19 14 6 -0.02 0.05 0.10 0.10 0.09 -0.04 0.01 -0.02 0.05 15 1 0.19 0.04 0.33 0.32 0.19 -0.06 0.22 -0.11 0.46 16 6 0.03 -0.03 0.06 -0.12 -0.01 0.08 0.02 0.01 0.06 17 1 0.09 -0.06 0.15 -0.08 0.24 0.20 -0.12 0.07 -0.17 18 1 -0.12 0.13 0.08 -0.10 0.27 -0.02 -0.09 0.02 -0.13 19 1 0.13 -0.04 0.19 -0.35 -0.13 0.16 0.27 -0.09 0.50 13 14 15 A A A Frequencies -- 454.9146 492.4127 550.1801 Red. masses -- 2.7985 3.6327 3.5548 Frc consts -- 0.3412 0.5190 0.6340 IR Inten -- 7.3028 3.6392 2.4839 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.00 2 16 0.00 -0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 0.01 3 8 -0.01 0.00 -0.04 0.02 0.02 -0.03 0.04 0.02 0.10 4 6 0.13 0.12 0.10 0.02 -0.14 0.12 0.10 0.07 -0.14 5 1 0.40 0.08 0.29 0.13 -0.08 0.35 0.00 0.15 -0.02 6 6 -0.06 0.04 -0.06 -0.12 -0.14 0.01 0.09 -0.18 -0.11 7 1 -0.16 -0.03 0.00 -0.14 -0.10 -0.03 0.12 -0.18 -0.07 8 6 -0.17 0.06 -0.02 0.04 -0.01 -0.15 0.11 0.11 -0.12 9 1 -0.41 0.01 -0.24 -0.12 0.12 -0.29 0.14 -0.05 -0.08 10 6 0.03 0.03 0.09 0.17 -0.01 -0.08 -0.05 0.20 0.06 11 1 0.10 0.09 0.01 0.14 -0.03 -0.06 -0.04 0.19 0.08 12 6 0.03 -0.05 -0.13 -0.12 -0.09 0.05 -0.09 -0.06 0.03 13 6 0.03 -0.13 0.06 0.18 0.05 -0.01 -0.08 -0.04 0.04 14 6 0.10 0.01 -0.03 -0.11 0.08 0.07 -0.10 -0.03 0.04 15 1 0.10 0.09 -0.22 0.02 0.22 -0.12 -0.27 0.06 -0.32 16 6 -0.08 -0.08 0.01 0.02 0.16 0.00 -0.07 -0.06 0.03 17 1 -0.23 0.05 -0.19 -0.05 0.41 -0.03 0.11 -0.11 0.33 18 1 0.17 0.02 0.27 -0.20 0.21 0.30 0.07 -0.09 0.40 19 1 -0.07 -0.15 0.19 -0.16 0.05 0.11 -0.26 -0.01 -0.26 16 17 18 A A A Frequencies -- 599.2597 604.6183 721.5792 Red. masses -- 1.1492 1.4054 3.4745 Frc consts -- 0.2432 0.3027 1.0659 IR Inten -- 6.5362 3.9978 4.1523 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.02 -0.02 4 6 0.03 0.00 0.02 -0.05 -0.03 0.03 0.03 -0.04 0.05 5 1 0.11 -0.02 0.07 -0.03 -0.05 -0.01 0.06 -0.04 0.08 6 6 -0.04 0.02 -0.03 0.00 0.03 0.06 -0.05 0.05 -0.01 7 1 -0.08 0.03 -0.06 0.10 -0.02 0.16 -0.25 0.17 -0.26 8 6 -0.04 -0.01 -0.02 -0.04 -0.03 0.04 0.00 0.00 -0.07 9 1 -0.09 -0.02 -0.07 -0.01 0.02 0.06 -0.04 0.00 -0.10 10 6 0.04 0.00 0.06 0.02 -0.06 0.00 0.03 0.05 0.06 11 1 0.12 0.00 0.14 0.09 -0.06 0.08 0.23 0.03 0.33 12 6 0.01 -0.01 0.00 -0.02 0.04 -0.09 0.16 -0.05 0.26 13 6 -0.02 0.00 -0.04 -0.02 0.02 -0.08 -0.18 0.03 -0.26 14 6 0.01 0.00 0.00 0.03 0.01 0.00 0.01 0.01 -0.04 15 1 0.18 -0.06 0.30 -0.22 0.11 -0.47 -0.21 0.08 -0.41 16 6 0.00 0.00 0.00 0.03 0.02 0.00 0.00 -0.03 0.03 17 1 0.31 -0.08 0.51 0.22 -0.04 0.30 -0.04 -0.01 -0.02 18 1 -0.16 0.08 -0.30 0.31 -0.12 0.54 0.07 -0.03 0.03 19 1 -0.30 0.08 -0.45 -0.12 0.06 -0.24 0.21 -0.10 0.39 19 20 21 A A A Frequencies -- 783.7496 824.2721 840.9534 Red. masses -- 1.3361 5.2228 3.0406 Frc consts -- 0.4836 2.0907 1.2669 IR Inten -- 115.6646 0.1229 1.1995 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 2 16 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 3 8 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 4 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 5 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 6 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 7 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 8 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 9 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 10 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 11 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 12 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 13 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 14 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 15 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 16 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 17 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 18 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 19 1 -0.01 -0.02 0.02 -0.02 -0.02 0.13 -0.33 -0.33 0.12 22 23 24 A A A Frequencies -- 863.6243 920.2738 945.9407 Red. masses -- 2.6215 1.4088 1.5571 Frc consts -- 1.1520 0.7030 0.8209 IR Inten -- 4.6508 4.4285 7.6669 Atom AN X Y Z X Y Z X Y Z 1 8 -0.14 0.03 0.04 0.03 0.00 -0.01 -0.01 0.00 0.00 2 16 -0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 3 8 0.11 -0.18 -0.10 -0.02 0.04 0.01 0.01 -0.01 0.00 4 6 0.09 0.02 0.08 0.08 0.03 0.04 -0.02 0.02 0.01 5 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 -0.05 0.09 0.17 6 6 0.01 -0.04 -0.01 0.03 0.00 0.02 0.01 -0.14 -0.02 7 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 -0.28 -0.07 -0.20 8 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 -0.02 0.02 0.03 9 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 -0.03 0.10 0.02 10 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 0.03 -0.04 -0.03 11 1 0.05 -0.01 0.18 0.47 -0.01 0.55 0.16 -0.01 0.05 12 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 0.01 0.04 -0.01 13 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 0.01 14 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 0.04 0.13 0.01 15 1 0.07 0.02 -0.05 0.09 0.03 -0.01 -0.48 -0.20 0.21 16 6 0.00 0.03 0.01 0.01 0.02 0.01 -0.02 0.01 0.02 17 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 -0.02 -0.15 -0.02 18 1 -0.02 0.02 0.05 -0.09 0.06 0.08 0.44 -0.33 -0.29 19 1 0.05 0.06 -0.04 0.03 0.05 -0.05 0.10 0.08 -0.06 25 26 27 A A A Frequencies -- 950.0844 981.7767 988.0560 Red. masses -- 1.5578 1.6269 1.5644 Frc consts -- 0.8285 0.9239 0.8998 IR Inten -- 3.4832 13.7090 43.8373 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 2 16 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.00 0.00 3 8 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 4 6 0.00 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 5 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 6 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 7 1 -0.14 0.03 -0.12 0.36 -0.21 0.41 0.36 -0.20 0.41 8 6 -0.05 -0.02 -0.01 0.09 -0.01 0.06 -0.08 -0.01 -0.08 9 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.36 0.03 0.31 10 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 11 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.21 0.01 -0.29 12 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 13 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 14 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 15 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 16 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 17 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 18 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 19 1 -0.42 -0.31 0.19 -0.12 -0.06 0.01 0.10 0.03 0.04 28 29 30 A A A Frequencies -- 1026.0134 1039.1604 1137.2786 Red. masses -- 1.3821 1.3604 1.5415 Frc consts -- 0.8572 0.8655 1.1747 IR Inten -- 50.1248 115.9671 13.2752 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 5 1 0.01 0.00 0.01 0.01 -0.01 -0.01 0.07 -0.22 -0.16 6 6 0.01 0.00 0.01 0.00 0.00 0.01 0.00 -0.05 -0.05 7 1 -0.03 0.00 -0.01 -0.06 0.01 -0.03 0.48 0.25 -0.33 8 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.04 0.10 9 1 -0.03 -0.01 -0.03 0.01 0.00 0.01 -0.10 0.14 0.06 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.07 0.00 11 1 0.06 0.00 0.08 -0.02 0.00 -0.03 0.42 0.39 -0.29 12 6 -0.01 0.01 -0.02 -0.02 0.01 -0.05 0.00 0.02 0.00 13 6 0.03 -0.01 0.05 -0.01 0.00 -0.01 0.03 -0.03 -0.02 14 6 0.02 -0.01 0.05 0.07 -0.03 0.14 0.00 -0.01 0.00 15 1 -0.09 0.04 -0.18 -0.30 0.13 -0.58 0.04 0.02 -0.02 16 6 -0.08 0.02 -0.14 0.02 -0.01 0.04 -0.01 0.02 0.01 17 1 0.34 -0.08 0.55 -0.11 0.03 -0.17 -0.01 -0.02 -0.01 18 1 -0.10 0.04 -0.18 -0.30 0.13 -0.57 0.00 0.00 -0.01 19 1 0.33 -0.11 0.56 -0.11 0.03 -0.18 0.07 0.06 -0.03 31 32 33 A A A Frequencies -- 1146.7330 1160.5810 1182.5673 Red. masses -- 1.4841 11.2121 1.0783 Frc consts -- 1.1499 8.8979 0.8885 IR Inten -- 40.7670 201.0111 2.6739 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 0.00 -0.01 0.53 -0.05 -0.16 0.00 0.00 0.00 2 16 -0.02 0.01 0.01 -0.33 0.14 0.11 0.00 0.00 0.00 3 8 0.00 -0.01 -0.01 0.11 -0.21 -0.08 0.00 0.00 0.00 4 6 -0.01 0.00 0.03 -0.03 0.01 0.00 0.00 -0.02 0.01 5 1 -0.33 0.28 0.39 0.23 -0.21 -0.28 0.31 -0.32 -0.43 6 6 0.01 -0.07 -0.05 0.08 0.00 0.05 0.02 -0.01 -0.02 7 1 0.30 0.16 -0.28 -0.33 -0.07 0.00 -0.15 -0.14 0.11 8 6 -0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 9 1 -0.02 0.49 0.00 -0.01 -0.23 -0.01 -0.05 0.70 -0.01 10 6 0.04 -0.06 -0.01 0.00 0.05 0.02 0.02 0.02 -0.01 11 1 -0.15 -0.18 0.12 0.08 0.17 -0.26 -0.15 -0.10 0.13 12 6 0.02 0.10 0.00 -0.02 -0.04 -0.02 0.00 -0.03 0.00 13 6 -0.07 0.03 0.05 0.02 -0.01 -0.01 -0.04 0.03 0.03 14 6 0.01 -0.05 -0.02 -0.01 0.02 0.01 0.01 0.00 0.00 15 1 0.20 0.07 -0.09 -0.10 -0.04 0.04 -0.01 -0.01 0.01 16 6 0.02 -0.04 -0.02 0.00 0.02 0.01 0.01 -0.01 -0.01 17 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 18 1 -0.08 0.06 0.04 0.01 -0.01 0.03 0.03 -0.02 -0.02 19 1 -0.16 -0.13 0.07 0.05 0.06 -0.05 -0.05 -0.03 0.02 34 35 36 A A A Frequencies -- 1244.5041 1305.5626 1328.9116 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.2996 15.3290 17.5633 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.02 -0.01 -0.02 0.04 0.04 0.00 0.04 -0.01 5 1 -0.02 -0.01 0.02 0.21 -0.21 -0.32 0.03 0.01 -0.03 6 6 0.01 -0.03 -0.02 -0.05 -0.08 0.03 -0.01 0.02 0.03 7 1 -0.43 -0.35 0.32 0.11 0.07 -0.12 0.10 0.11 -0.07 8 6 0.01 -0.02 0.00 -0.01 0.05 0.00 0.02 -0.01 -0.03 9 1 0.01 -0.05 0.00 0.02 -0.43 0.02 0.03 -0.01 -0.03 10 6 0.02 -0.02 -0.01 0.07 0.01 -0.05 0.02 -0.04 0.00 11 1 0.47 0.33 -0.39 -0.11 -0.12 0.10 0.12 0.05 -0.10 12 6 0.03 0.12 0.02 -0.01 0.06 0.01 -0.04 -0.07 0.01 13 6 -0.08 0.04 0.05 -0.02 0.04 0.02 -0.07 0.01 0.04 14 6 0.00 -0.04 -0.01 0.00 -0.01 0.00 -0.02 0.01 0.02 15 1 0.14 0.05 -0.05 0.32 0.18 -0.13 0.36 0.22 -0.14 16 6 0.02 -0.03 -0.02 0.01 0.00 -0.01 0.00 -0.03 0.00 17 1 0.00 0.10 0.02 0.00 -0.34 -0.06 -0.02 0.50 0.10 18 1 -0.07 0.06 0.05 0.18 -0.19 -0.13 0.33 -0.35 -0.25 19 1 -0.11 -0.09 0.05 -0.33 -0.20 0.16 0.32 0.18 -0.17 37 38 39 A A A Frequencies -- 1344.2691 1371.2741 1435.2458 Red. masses -- 1.3860 2.4109 4.2108 Frc consts -- 1.4757 2.6711 5.1105 IR Inten -- 5.1470 31.9375 6.5707 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 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 0.03 -0.03 -0.04 0.00 -0.05 0.00 0.00 0.23 0.00 5 1 -0.15 0.15 0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 6 6 0.04 0.07 -0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 7 1 -0.12 -0.06 0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 8 6 0.00 -0.04 0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 9 1 -0.02 0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 10 6 -0.06 0.00 0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 11 1 0.09 0.10 -0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 12 6 -0.04 -0.06 0.01 0.02 0.22 0.04 0.03 0.13 0.01 13 6 0.06 0.01 -0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 14 6 -0.05 0.02 0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 15 1 0.31 0.21 -0.12 0.36 0.24 -0.13 0.00 0.00 0.00 16 6 0.02 0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 17 1 0.03 -0.45 -0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 18 1 0.27 -0.31 -0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 19 1 -0.32 -0.15 0.17 0.39 0.19 -0.19 -0.01 0.00 0.01 40 41 42 A A A Frequencies -- 1500.0406 1605.0253 1763.8600 Red. masses -- 10.2243 8.7254 9.9429 Frc consts -- 13.5546 13.2434 18.2260 IR Inten -- 258.5359 48.8031 7.6667 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 -0.01 0.03 0.02 0.01 0.00 0.00 0.00 0.00 0.00 3 8 0.08 -0.08 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.29 -0.28 -0.39 -0.23 -0.04 0.31 -0.02 0.01 0.02 5 1 0.11 0.01 0.01 0.09 -0.28 -0.18 0.00 -0.01 0.01 6 6 -0.28 0.02 0.22 0.26 0.06 -0.29 0.00 -0.02 0.00 7 1 -0.12 0.01 0.22 -0.04 -0.18 -0.02 0.06 0.00 -0.04 8 6 -0.04 0.52 0.01 0.11 0.39 -0.17 -0.01 -0.02 0.00 9 1 0.06 0.09 0.05 0.12 -0.30 -0.09 0.00 0.01 0.03 10 6 -0.11 -0.29 0.03 -0.18 -0.34 0.19 -0.05 -0.02 0.04 11 1 0.02 -0.20 0.17 0.12 -0.08 -0.08 0.09 0.08 -0.06 12 6 0.03 0.01 0.00 0.01 -0.04 -0.01 0.27 -0.10 -0.16 13 6 0.00 0.04 0.03 0.03 -0.03 -0.02 0.27 0.57 -0.07 14 6 0.03 0.00 -0.02 -0.06 0.00 0.03 -0.21 0.03 0.11 15 1 0.00 -0.02 0.01 0.00 0.03 0.01 -0.08 0.09 0.06 16 6 0.02 -0.01 -0.02 0.04 0.06 -0.01 -0.23 -0.43 0.06 17 1 0.01 0.05 -0.02 0.05 -0.03 -0.03 -0.22 -0.01 0.13 18 1 -0.02 0.04 0.02 -0.02 -0.05 -0.02 -0.08 -0.10 0.02 19 1 -0.02 -0.03 0.03 -0.03 0.02 0.02 0.08 -0.23 -0.09 43 44 45 A A A Frequencies -- 1768.1821 2723.4163 2729.5682 Red. masses -- 9.8050 1.0945 1.0945 Frc consts -- 18.0614 4.7830 4.8046 IR Inten -- 7.0661 37.1745 41.6137 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 0.01 0.00 6 6 -0.05 -0.03 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.05 -0.03 -0.03 0.13 0.09 0.00 -0.01 0.00 8 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.05 0.00 0.05 10 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 11 1 -0.05 0.00 0.03 -0.01 0.02 0.01 0.06 -0.14 -0.05 12 6 0.54 -0.04 -0.30 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.44 0.05 0.23 0.02 0.08 0.01 0.00 0.01 0.00 15 1 -0.07 0.24 0.09 0.26 -0.56 -0.26 0.03 -0.06 -0.03 16 6 0.12 0.22 -0.04 -0.01 0.00 0.00 0.06 -0.04 -0.05 17 1 0.12 0.01 -0.07 0.06 0.01 -0.04 -0.61 -0.12 0.35 18 1 -0.16 -0.21 0.04 -0.48 -0.51 0.13 -0.05 -0.05 0.01 19 1 -0.08 0.10 0.07 0.02 -0.06 -0.02 -0.19 0.60 0.23 46 47 48 A A A Frequencies -- 2736.1811 2739.2870 2750.1264 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7349 4.7331 4.7824 IR Inten -- 101.4324 34.9654 135.0426 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 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 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 -0.06 -0.14 0.06 -0.04 -0.08 0.03 0.07 0.18 -0.07 6 6 0.02 -0.06 -0.04 0.00 0.01 0.01 0.00 0.00 0.00 7 1 -0.18 0.79 0.51 0.03 -0.14 -0.09 0.01 -0.05 -0.03 8 6 0.00 0.00 0.01 -0.04 0.00 0.05 0.02 -0.01 -0.03 9 1 0.06 0.00 -0.06 0.57 0.01 -0.64 -0.31 -0.01 0.34 10 6 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.03 -0.06 -0.02 11 1 -0.06 0.13 0.05 -0.18 0.40 0.15 -0.33 0.73 0.28 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.03 0.07 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 17 1 -0.03 -0.01 0.02 -0.08 -0.02 0.05 -0.10 -0.02 0.06 18 1 0.09 0.10 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 0.00 19 1 -0.01 0.03 0.01 -0.02 0.08 0.03 0.00 0.02 0.01 49 50 51 A A A Frequencies -- 2769.2329 2780.2958 2790.1306 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5217 217.5402 151.8014 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 16 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 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 5 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 8 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 10 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 15 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 16 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 17 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 18 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 19 1 -0.01 0.02 0.01 -0.10 0.26 0.11 -0.22 0.58 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 16 and mass 31.97207 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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 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 -- 1157.700191915.261502100.91195 X 0.99861 0.02361 -0.04719 Y -0.02259 0.99950 0.02197 Z 0.04768 -0.02088 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07482 0.04522 0.04123 Rotational constants (GHZ): 1.55890 0.94229 0.85903 1 imaginary frequencies ignored. Zero-point vibrational energy 344901.4 (Joules/Mol) 82.43342 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.54 132.19 209.74 253.09 321.07 (Kelvin) 376.61 442.18 473.79 489.53 578.45 617.40 654.52 708.47 791.59 862.20 869.91 1038.19 1127.64 1185.94 1209.94 1242.56 1324.07 1361.00 1366.96 1412.56 1421.59 1476.20 1495.12 1636.29 1649.89 1669.82 1701.45 1790.56 1878.41 1912.00 1934.10 1972.96 2065.00 2158.22 2309.27 2537.80 2544.02 3918.38 3927.23 3936.75 3941.22 3956.81 3984.30 4000.22 4014.37 Zero-point correction= 0.131366 (Hartree/Particle) Thermal correction to Energy= 0.141590 Thermal correction to Enthalpy= 0.142534 Thermal correction to Gibbs Free Energy= 0.095631 Sum of electronic and zero-point Energies= 0.137807 Sum of electronic and thermal Energies= 0.148031 Sum of electronic and thermal Enthalpies= 0.148975 Sum of electronic and thermal Free Energies= 0.102071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.737 98.717 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.922 Vibrational 87.072 32.776 27.530 Vibration 1 0.596 1.975 4.546 Vibration 2 0.602 1.955 3.620 Vibration 3 0.617 1.907 2.727 Vibration 4 0.628 1.872 2.371 Vibration 5 0.649 1.806 1.933 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.211 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103034D-43 -43.987021 -101.283859 Total V=0 0.273540D+17 16.437022 37.847641 Vib (Bot) 0.155777D-57 -57.807498 -133.106683 Vib (Bot) 1 0.360060D+01 0.556375 1.281101 Vib (Bot) 2 0.223702D+01 0.349670 0.805145 Vib (Bot) 3 0.139266D+01 0.143844 0.331214 Vib (Bot) 4 0.114339D+01 0.058196 0.134001 Vib (Bot) 5 0.885202D+00 -0.052957 -0.121939 Vib (Bot) 6 0.741395D+00 -0.129950 -0.299222 Vib (Bot) 7 0.616225D+00 -0.210261 -0.484144 Vib (Bot) 8 0.567646D+00 -0.245922 -0.566257 Vib (Bot) 9 0.545666D+00 -0.263073 -0.605748 Vib (Bot) 10 0.442665D+00 -0.353925 -0.814942 Vib (Bot) 11 0.406321D+00 -0.391130 -0.900611 Vib (Bot) 12 0.375458D+00 -0.425438 -0.979607 Vib (Bot) 13 0.336012D+00 -0.473645 -1.090609 Vib (Bot) 14 0.285189D+00 -0.544867 -1.254602 Vib (Bot) 15 0.249363D+00 -0.603167 -1.388844 Vib (Bot) 16 0.245792D+00 -0.609433 -1.403272 Vib (V=0) 0.413566D+03 2.616545 6.024818 Vib (V=0) 1 0.413515D+01 0.616492 1.419524 Vib (V=0) 2 0.279222D+01 0.445949 1.026836 Vib (V=0) 3 0.197969D+01 0.296598 0.682942 Vib (V=0) 4 0.174794D+01 0.242526 0.558437 Vib (V=0) 5 0.151665D+01 0.180886 0.416506 Vib (V=0) 6 0.139424D+01 0.144338 0.332350 Vib (V=0) 7 0.129356D+01 0.111786 0.257396 Vib (V=0) 8 0.125645D+01 0.099146 0.228293 Vib (V=0) 9 0.124010D+01 0.093458 0.215194 Vib (V=0) 10 0.116780D+01 0.067367 0.155119 Vib (V=0) 11 0.114428D+01 0.058532 0.134776 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110242D+01 0.042345 0.097503 Vib (V=0) 14 0.107562D+01 0.031657 0.072893 Vib (V=0) 15 0.105873D+01 0.024786 0.057073 Vib (V=0) 16 0.105715D+01 0.024136 0.055574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772614D+06 5.887962 13.557535 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000015147 0.000000303 0.000004839 2 16 -0.000024006 0.000002469 -0.000051123 3 8 0.000013027 -0.000017215 -0.000007321 4 6 -0.000012659 0.000008547 0.000020910 5 1 0.000000879 0.000000128 0.000001274 6 6 -0.000000521 0.000006449 -0.000014826 7 1 0.000002593 -0.000003235 0.000001196 8 6 -0.000010428 -0.000054810 0.000020318 9 1 0.000001830 -0.000000573 0.000001801 10 6 0.000013316 0.000041220 0.000010179 11 1 0.000005753 0.000015134 0.000021435 12 6 0.000008871 -0.000001333 -0.000004388 13 6 0.000018131 0.000005707 -0.000004421 14 6 -0.000000594 0.000001304 0.000001499 15 1 0.000000003 -0.000000112 0.000000055 16 6 -0.000000684 -0.000004119 -0.000001134 17 1 -0.000000260 -0.000000104 -0.000000463 18 1 -0.000000280 0.000000014 -0.000000030 19 1 0.000000174 0.000000227 0.000000199 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054810 RMS 0.000014303 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000165674 RMS 0.000027025 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06405 0.00215 0.01086 0.01138 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01947 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06076 0.07782 0.07991 0.08516 0.08589 Eigenvalues --- 0.09255 0.10118 0.10408 0.10655 0.10774 Eigenvalues --- 0.10869 0.14121 0.14727 0.14868 0.16122 Eigenvalues --- 0.18476 0.22916 0.25905 0.26380 0.26833 Eigenvalues --- 0.26938 0.27190 0.27659 0.27936 0.28115 Eigenvalues --- 0.28737 0.36841 0.37733 0.39068 0.45016 Eigenvalues --- 0.49935 0.53994 0.61828 0.75673 0.76881 Eigenvalues --- 0.83894 Eigenvectors required to have negative eigenvalues: R3 R2 D22 D25 D24 1 -0.77763 0.21949 -0.18898 0.18255 -0.16074 R6 R10 D10 R5 D17 1 -0.15862 0.15176 0.14979 0.14604 -0.14252 Angle between quadratic step and forces= 79.54 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00042181 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70172 0.00002 0.00000 -0.00001 -0.00001 2.70171 R2 2.78064 0.00001 0.00000 0.00009 0.00009 2.78073 R3 3.67396 0.00005 0.00000 -0.00091 -0.00091 3.67305 R4 2.05120 0.00000 0.00000 -0.00001 -0.00001 2.05119 R5 2.62383 0.00003 0.00000 0.00010 0.00010 2.62393 R6 2.66850 0.00000 0.00000 -0.00007 -0.00007 2.66843 R7 2.06269 0.00000 0.00000 0.00002 0.00002 2.06271 R8 2.81287 0.00001 0.00000 0.00004 0.00004 2.81291 R9 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R10 2.62294 0.00005 0.00000 0.00006 0.00006 2.62300 R11 2.06302 0.00002 0.00000 0.00002 0.00002 2.06304 R12 2.79271 0.00002 0.00000 -0.00001 -0.00001 2.79270 R13 2.81184 0.00001 0.00000 0.00001 0.00001 2.81185 R14 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R15 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R19 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 A1 2.24486 0.00000 0.00000 0.00001 0.00001 2.24486 A2 2.08064 0.00017 0.00000 0.00013 0.00013 2.08077 A3 2.11451 -0.00001 0.00000 -0.00002 -0.00002 2.11449 A4 2.09721 -0.00001 0.00000 0.00004 0.00004 2.09725 A5 2.06053 0.00002 0.00000 -0.00001 -0.00001 2.06052 A6 1.70002 0.00005 0.00000 0.00022 0.00022 1.70025 A7 1.66693 -0.00006 0.00000 -0.00003 -0.00003 1.66690 A8 1.58648 0.00004 0.00000 0.00024 0.00024 1.58672 A9 2.11561 0.00001 0.00000 -0.00004 -0.00004 2.11557 A10 2.08778 -0.00002 0.00000 -0.00008 -0.00008 2.08770 A11 2.04569 0.00001 0.00000 0.00000 0.00000 2.04569 A12 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A13 2.09098 0.00000 0.00000 0.00003 0.00003 2.09101 A14 2.10145 0.00000 0.00000 -0.00003 -0.00003 2.10142 A15 2.09272 0.00001 0.00000 -0.00003 -0.00003 2.09269 A16 2.09831 -0.00001 0.00000 0.00006 0.00006 2.09838 A17 2.03310 0.00001 0.00000 -0.00001 -0.00001 2.03309 A18 2.01241 0.00002 0.00000 -0.00003 -0.00003 2.01237 A19 2.10575 -0.00001 0.00000 0.00002 0.00002 2.10576 A20 2.16489 -0.00001 0.00000 0.00001 0.00001 2.16491 A21 2.01070 0.00001 0.00000 0.00003 0.00003 2.01072 A22 2.11989 0.00000 0.00000 0.00002 0.00002 2.11991 A23 2.15259 -0.00001 0.00000 -0.00005 -0.00005 2.15254 A24 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A25 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A26 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A27 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A28 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A29 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 D1 -1.85619 0.00000 0.00000 0.00031 0.00031 -1.85587 D2 0.89824 -0.00001 0.00000 -0.00010 -0.00010 0.89814 D3 3.03659 -0.00001 0.00000 -0.00011 -0.00011 3.03648 D4 -1.19675 0.00000 0.00000 -0.00008 -0.00008 -1.19683 D5 1.83216 -0.00005 0.00000 -0.00016 -0.00016 1.83201 D6 0.06824 -0.00001 0.00000 -0.00025 -0.00025 0.06798 D7 -2.78801 0.00002 0.00000 0.00024 0.00024 -2.78777 D8 -1.15127 -0.00007 0.00000 -0.00024 -0.00024 -1.15151 D9 -2.91520 -0.00003 0.00000 -0.00034 -0.00034 -2.91553 D10 0.51174 0.00000 0.00000 0.00016 0.00016 0.51189 D11 0.01780 -0.00001 0.00000 0.00001 0.00001 0.01782 D12 -2.98905 -0.00003 0.00000 -0.00014 -0.00014 -2.98920 D13 3.00287 0.00001 0.00000 0.00009 0.00009 3.00296 D14 -0.00399 -0.00001 0.00000 -0.00007 -0.00007 -0.00406 D15 1.19441 0.00007 0.00000 -0.00008 -0.00008 1.19432 D16 -1.96436 0.00006 0.00000 -0.00015 -0.00015 -1.96450 D17 -0.53422 0.00000 0.00000 -0.00047 -0.00047 -0.53469 D18 2.59020 -0.00002 0.00000 -0.00053 -0.00053 2.58967 D19 2.88148 0.00002 0.00000 0.00001 0.00001 2.88149 D20 -0.27729 0.00001 0.00000 -0.00006 -0.00006 -0.27734 D21 3.04706 0.00002 0.00000 0.00021 0.00021 3.04726 D22 -0.46952 0.00001 0.00000 0.00028 0.00028 -0.46924 D23 0.04166 0.00000 0.00000 0.00005 0.00005 0.04170 D24 2.80827 0.00000 0.00000 0.00012 0.00012 2.80839 D25 0.41334 -0.00001 0.00000 -0.00059 -0.00059 0.41275 D26 -2.72323 0.00000 0.00000 -0.00065 -0.00065 -2.72388 D27 -3.09088 -0.00002 0.00000 -0.00052 -0.00052 -3.09140 D28 0.05574 -0.00001 0.00000 -0.00058 -0.00058 0.05515 D29 0.07243 0.00001 0.00000 0.00066 0.00066 0.07309 D30 -3.07429 0.00000 0.00000 0.00072 0.00072 -3.07357 D31 -3.05133 0.00002 0.00000 0.00072 0.00072 -3.05061 D32 0.08513 0.00001 0.00000 0.00079 0.00079 0.08592 D33 0.02704 0.00001 0.00000 0.00005 0.00005 0.02709 D34 -3.11145 0.00001 0.00000 0.00007 0.00007 -3.11138 D35 -3.13329 -0.00001 0.00000 -0.00002 -0.00002 -3.13331 D36 0.01141 -0.00001 0.00000 0.00000 0.00000 0.01140 D37 3.13563 -0.00001 0.00000 0.00008 0.00008 3.13571 D38 0.00733 -0.00001 0.00000 0.00007 0.00007 0.00740 D39 -0.00053 0.00001 0.00000 0.00001 0.00001 -0.00051 D40 -3.12883 0.00001 0.00000 0.00001 0.00001 -3.12882 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001616 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-5.479689D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4297 -DE/DX = 0.0 ! ! R2 R(2,3) 1.4715 -DE/DX = 0.0 ! ! R3 R(3,6) 1.9442 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0854 -DE/DX = 0.0 ! ! R5 R(4,6) 1.3885 -DE/DX = 0.0 ! ! R6 R(4,8) 1.4121 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0915 -DE/DX = 0.0 ! ! R8 R(6,12) 1.4885 -DE/DX = 0.0 ! ! R9 R(8,9) 1.092 -DE/DX = 0.0 ! ! R10 R(8,10) 1.388 -DE/DX = 0.0001 ! ! R11 R(10,11) 1.0917 -DE/DX = 0.0 ! ! R12 R(10,13) 1.4778 -DE/DX = 0.0 ! ! R13 R(12,13) 1.488 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3399 -DE/DX = 0.0 ! ! R15 R(13,16) 1.3414 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0808 -DE/DX = 0.0 ! ! R17 R(14,18) 1.0812 -DE/DX = 0.0 ! ! R18 R(16,17) 1.0793 -DE/DX = 0.0 ! ! R19 R(16,19) 1.0793 -DE/DX = 0.0 ! ! A1 A(1,2,3) 128.6208 -DE/DX = 0.0 ! ! A2 A(2,3,6) 119.212 -DE/DX = 0.0002 ! ! A3 A(5,4,6) 121.1523 -DE/DX = 0.0 ! ! A4 A(5,4,8) 120.1613 -DE/DX = 0.0 ! ! A5 A(6,4,8) 118.0598 -DE/DX = 0.0 ! ! A6 A(3,6,4) 97.4041 -DE/DX = 0.0 ! ! A7 A(3,6,7) 95.5082 -DE/DX = -0.0001 ! ! A8 A(3,6,12) 90.8989 -DE/DX = 0.0 ! ! A9 A(4,6,7) 121.2155 -DE/DX = 0.0 ! ! A10 A(4,6,12) 119.6208 -DE/DX = 0.0 ! ! A11 A(7,6,12) 117.2095 -DE/DX = 0.0 ! ! A12 A(4,8,9) 119.3352 -DE/DX = 0.0 ! ! A13 A(4,8,10) 119.8043 -DE/DX = 0.0 ! ! A14 A(9,8,10) 120.404 -DE/DX = 0.0 ! ! A15 A(8,10,11) 119.9039 -DE/DX = 0.0 ! ! A16 A(8,10,13) 120.2244 -DE/DX = 0.0 ! ! A17 A(11,10,13) 116.4882 -DE/DX = 0.0 ! ! A18 A(6,12,13) 115.3024 -DE/DX = 0.0 ! ! A19 A(6,12,14) 120.6505 -DE/DX = 0.0 ! ! A20 A(13,12,14) 124.0391 -DE/DX = 0.0 ! ! A21 A(10,13,12) 115.2045 -DE/DX = 0.0 ! ! A22 A(10,13,16) 121.4605 -DE/DX = 0.0 ! ! A23 A(12,13,16) 123.3343 -DE/DX = 0.0 ! ! A24 A(12,14,15) 123.4455 -DE/DX = 0.0 ! ! A25 A(12,14,18) 123.5173 -DE/DX = 0.0 ! ! A26 A(15,14,18) 113.037 -DE/DX = 0.0 ! ! A27 A(13,16,17) 123.6748 -DE/DX = 0.0 ! ! A28 A(13,16,19) 123.41 -DE/DX = 0.0 ! ! A29 A(17,16,19) 112.9114 -DE/DX = 0.0 ! ! D1 D(1,2,3,6) -106.3516 -DE/DX = 0.0 ! ! D2 D(2,3,6,4) 51.4652 -DE/DX = 0.0 ! ! D3 D(2,3,6,7) 173.9837 -DE/DX = 0.0 ! ! D4 D(2,3,6,12) -68.5688 -DE/DX = 0.0 ! ! D5 D(5,4,6,3) 104.9753 -DE/DX = 0.0 ! ! D6 D(5,4,6,7) 3.9098 -DE/DX = 0.0 ! ! D7 D(5,4,6,12) -159.7413 -DE/DX = 0.0 ! ! D8 D(8,4,6,3) -65.963 -DE/DX = -0.0001 ! ! D9 D(8,4,6,7) -167.0285 -DE/DX = 0.0 ! ! D10 D(8,4,6,12) 29.3204 -DE/DX = 0.0 ! ! D11 D(5,4,8,9) 1.0201 -DE/DX = 0.0 ! ! D12 D(5,4,8,10) -171.2602 -DE/DX = 0.0 ! ! D13 D(6,4,8,9) 172.0516 -DE/DX = 0.0 ! ! D14 D(6,4,8,10) -0.2288 -DE/DX = 0.0 ! ! D15 D(3,6,12,13) 68.4345 -DE/DX = 0.0001 ! ! D16 D(3,6,12,14) -112.5493 -DE/DX = 0.0001 ! ! D17 D(4,6,12,13) -30.6087 -DE/DX = 0.0 ! ! D18 D(4,6,12,14) 148.4075 -DE/DX = 0.0 ! ! D19 D(7,6,12,13) 165.0965 -DE/DX = 0.0 ! ! D20 D(7,6,12,14) -15.8873 -DE/DX = 0.0 ! ! D21 D(4,8,10,11) 174.5834 -DE/DX = 0.0 ! ! D22 D(4,8,10,13) -26.9013 -DE/DX = 0.0 ! ! D23 D(9,8,10,11) 2.3868 -DE/DX = 0.0 ! ! D24 D(9,8,10,13) 160.9021 -DE/DX = 0.0 ! ! D25 D(8,10,13,12) 23.6825 -DE/DX = 0.0 ! ! D26 D(8,10,13,16) -156.0298 -DE/DX = 0.0 ! ! D27 D(11,10,13,12) -177.0943 -DE/DX = 0.0 ! ! D28 D(11,10,13,16) 3.1934 -DE/DX = 0.0 ! ! D29 D(6,12,13,10) 4.1501 -DE/DX = 0.0 ! ! D30 D(6,12,13,16) -176.1437 -DE/DX = 0.0 ! ! D31 D(14,12,13,10) -174.8285 -DE/DX = 0.0 ! ! D32 D(14,12,13,16) 4.8777 -DE/DX = 0.0 ! ! D33 D(6,12,14,15) 1.5491 -DE/DX = 0.0 ! ! D34 D(6,12,14,18) -178.2732 -DE/DX = 0.0 ! ! D35 D(13,12,14,15) -179.5242 -DE/DX = 0.0 ! ! D36 D(13,12,14,18) 0.6535 -DE/DX = 0.0 ! ! D37 D(10,13,16,17) 179.6582 -DE/DX = 0.0 ! ! D38 D(10,13,16,19) 0.4199 -DE/DX = 0.0 ! ! D39 D(12,13,16,17) -0.0302 -DE/DX = 0.0 ! ! D40 D(12,13,16,19) -179.2685 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C8H8O2S1|JH6215|15-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|O,0.0652493189,-1.9242803113,-0.0103093528|S,1 .4279656839,-2.0348868113,-0.4283743193|O,2.1770943468,-3.2432454306,- 0.807645262|C,2.7028919024,-4.0064051098,1.547039485|H,2.3101243956,-4 .9482962116,1.916862683|C,3.5075757231,-3.9580788029,0.4165504886|H,3. 7162383859,-4.8559032744,-0.1680914613|C,2.2478323828,-2.7853760258,2. 0911542365|H,1.5111915577,-2.8003577275,2.8970884383|C,2.6135100474,-1 .5859944008,1.4959191385|H,2.1923842001,-0.6469632137,1.8601816748|C,4 .3856437233,-2.7779934249,0.1884092687|C,3.8728555908,-1.4898567268,0. 7285755172|C,5.5585312937,-2.9116486527,-0.4454210781|H,5.918401344,-3 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 18:32:56 2017.