Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14528. 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-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq 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 C -3.01518 0.38408 -0.54093 C -2.06723 1.24311 -0.07868 C -0.8425 0.76257 0.52502 C -0.61626 -0.66105 0.59779 C -1.64702 -1.53653 0.06155 C -2.79543 -1.03758 -0.4671 H -3.94633 0.74028 -0.97437 H -2.20948 2.32258 -0.13855 H -1.47122 -2.60941 0.11971 H -3.57593 -1.69572 -0.84916 O 1.41857 1.19681 -0.49588 O 3.2669 -0.60097 -0.13455 C 0.17492 1.65551 0.86312 C 0.59208 -1.18087 1.02728 H 1.21075 -0.69033 1.76698 H 0.80485 -2.23793 0.96697 H 0.10097 2.70991 0.6127 H 0.91791 1.43525 1.62446 S 1.99902 -0.1573 -0.62585 Add virtual bond connecting atoms C13 and O11 Dist= 3.59D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3602 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4404 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0871 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4475 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4433 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3953 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4548 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3837 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3591 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.8984 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.479 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.4303 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0862 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0864 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.971 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.702 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.3267 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4477 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.0376 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 117.5102 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.7566 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.3687 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.3127 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.6405 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.5379 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4671 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4071 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.3175 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.263 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.7414 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.949 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.3095 calculate D2E/DX2 analytically ! ! A19 A(13,11,19) 122.7678 calculate D2E/DX2 analytically ! ! A20 A(3,13,11) 98.6036 calculate D2E/DX2 analytically ! ! A21 A(3,13,17) 121.0444 calculate D2E/DX2 analytically ! ! A22 A(3,13,18) 122.6006 calculate D2E/DX2 analytically ! ! A23 A(11,13,17) 96.5521 calculate D2E/DX2 analytically ! ! A24 A(11,13,18) 90.2667 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 113.8865 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 122.7668 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 121.4938 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.6735 calculate D2E/DX2 analytically ! ! A29 A(11,19,12) 126.9929 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6457 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.1481 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.5813 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.625 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0132 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.867 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.7939 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0864 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.7965 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 173.2285 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.9703 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) -7.5383 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.3579 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.8349 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -171.7948 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) 1.3979 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) -107.7659 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,17) -4.7178 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,18) 156.3595 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) 63.5322 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,17) 166.5803 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,18) -32.3424 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -1.229 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.9633 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -174.4981 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 6.7676 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 32.2366 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -172.3406 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -154.7608 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) 0.662 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.4402 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.6836 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) -179.8753 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) 0.0009 calculate D2E/DX2 analytically ! ! D35 D(19,11,13,3) -61.0835 calculate D2E/DX2 analytically ! ! D36 D(19,11,13,17) 176.0709 calculate D2E/DX2 analytically ! ! D37 D(19,11,13,18) 61.9836 calculate D2E/DX2 analytically ! ! D38 D(13,11,19,12) -97.1936 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 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 6 0 -3.015181 0.384079 -0.540934 2 6 0 -2.067226 1.243111 -0.078678 3 6 0 -0.842498 0.762573 0.525023 4 6 0 -0.616256 -0.661049 0.597786 5 6 0 -1.647020 -1.536526 0.061551 6 6 0 -2.795430 -1.037577 -0.467098 7 1 0 -3.946328 0.740275 -0.974370 8 1 0 -2.209482 2.322582 -0.138550 9 1 0 -1.471223 -2.609410 0.119708 10 1 0 -3.575929 -1.695724 -0.849155 11 8 0 1.418574 1.196806 -0.495876 12 8 0 3.266896 -0.600971 -0.134551 13 6 0 0.174921 1.655508 0.863119 14 6 0 0.592082 -1.180871 1.027276 15 1 0 1.210753 -0.690328 1.766979 16 1 0 0.804845 -2.237934 0.966966 17 1 0 0.100970 2.709905 0.612698 18 1 0 0.917910 1.435254 1.624455 19 16 0 1.999023 -0.157299 -0.625849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360234 0.000000 3 C 2.449505 1.447526 0.000000 4 C 2.853737 2.487718 1.443322 0.000000 5 C 2.433840 2.814715 2.479500 1.454814 0.000000 6 C 1.440433 2.425426 2.835276 2.454496 1.359141 7 H 1.087096 2.141526 3.447091 3.940148 3.397613 8 H 2.137489 1.090449 2.177752 3.461591 3.905012 9 H 3.432380 3.903395 3.453961 2.180742 1.088746 10 H 2.176010 3.392134 3.924695 3.453094 2.139023 11 O 4.507853 3.510983 2.518579 2.964499 4.144840 12 O 6.371810 5.644167 4.379659 3.952062 5.006025 13 C 3.710074 2.466633 1.395272 2.462275 3.761790 14 C 4.233284 3.764405 2.467236 1.383748 2.464283 15 H 4.933491 4.229631 2.805212 2.169293 3.433861 16 H 4.872506 4.632476 3.451390 2.154620 2.706177 17 H 4.055950 2.707501 2.165622 3.446443 4.625085 18 H 4.611191 3.442182 2.181808 2.793242 4.225282 19 S 5.044060 4.335311 3.200767 2.930995 3.958335 6 7 8 9 10 6 C 0.000000 7 H 2.177762 0.000000 8 H 3.426652 2.493777 0.000000 9 H 2.137411 4.306221 4.993623 0.000000 10 H 1.090093 2.467178 4.303361 2.490643 0.000000 11 O 4.769814 5.405511 3.815474 4.818418 5.782439 12 O 6.087118 7.384771 6.207890 5.152499 6.966591 13 C 4.224354 4.604206 2.670900 4.631628 5.313334 14 C 3.705256 5.319263 4.634878 2.668638 4.599824 15 H 4.600129 6.013078 4.940311 3.686377 5.546828 16 H 4.057016 5.933983 5.577333 2.456894 4.773203 17 H 4.857851 4.772719 2.460199 5.568657 5.921669 18 H 4.927310 5.558570 3.698124 4.932700 6.009689 19 S 4.877179 6.022815 4.909051 4.314083 5.787634 11 12 13 14 15 11 O 0.000000 12 O 2.603623 0.000000 13 C 1.898407 3.955673 0.000000 14 C 2.942181 2.973341 2.871588 0.000000 15 H 2.953807 2.802057 2.718981 1.081918 0.000000 16 H 3.783386 3.155104 3.945438 1.079948 1.788817 17 H 2.292266 4.641483 1.086247 3.943501 3.758400 18 H 2.191649 3.571841 1.086360 2.703127 2.150388 19 S 1.478991 1.430287 2.971640 2.400001 2.575095 16 17 18 19 16 H 0.000000 17 H 5.010195 0.000000 18 H 3.733281 1.820928 0.000000 19 S 2.879612 3.654786 2.961233 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.015181 0.384079 -0.540934 2 6 0 -2.067226 1.243111 -0.078678 3 6 0 -0.842498 0.762573 0.525023 4 6 0 -0.616256 -0.661049 0.597786 5 6 0 -1.647020 -1.536526 0.061551 6 6 0 -2.795430 -1.037577 -0.467098 7 1 0 -3.946328 0.740275 -0.974370 8 1 0 -2.209482 2.322582 -0.138550 9 1 0 -1.471223 -2.609410 0.119708 10 1 0 -3.575929 -1.695724 -0.849155 11 8 0 1.418574 1.196806 -0.495876 12 8 0 3.266896 -0.600971 -0.134551 13 6 0 0.174921 1.655508 0.863119 14 6 0 0.592082 -1.180871 1.027276 15 1 0 1.210753 -0.690328 1.766979 16 1 0 0.804845 -2.237934 0.966966 17 1 0 0.100970 2.709905 0.612698 18 1 0 0.917910 1.435254 1.624455 19 16 0 1.999023 -0.157299 -0.625849 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0677040 0.6882660 0.5896048 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.697866228005 0.725804172352 -1.022217137441 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.906490853285 2.349139349339 -0.148679894157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.592090367501 1.441054078118 0.992149661992 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.164555011417 -1.249201628752 1.129651804599 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.112416718211 -2.903613348291 0.116314511731 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.282597084162 -1.960736332650 -0.882687318693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.457479031532 1.398917103628 -1.841292473574 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.175315685765 4.389043914094 -0.261821577185 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.780208581213 -4.931070288508 0.226215314441 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 H10 Shell 10 S 6 bf 28 - 28 -6.757526470589 -3.204453882922 -1.604670415845 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 O11 Shell 11 SP 6 bf 29 - 32 2.680716498657 2.261635424851 -0.937069857345 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 O12 Shell 12 SP 6 bf 33 - 36 6.173538803637 -1.135670835817 -0.254264562380 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 C13 Shell 13 SP 6 bf 37 - 40 0.330552944831 3.128456637081 1.631058508616 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 41 - 44 1.118872861293 -2.231522900645 1.941270281412 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 45 - 45 2.287991639591 -1.304531001911 3.339106371086 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 46 - 46 1.520936615226 -4.229082485367 1.827300898338 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 0.190805854737 5.120978205725 1.157831400693 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 48 - 48 1.734598664726 2.712236864178 3.069775043723 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 S19 Shell 19 SPD 6 bf 49 - 57 3.777606082201 -0.297252206281 -1.182683232015 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 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 337.8768800410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.467797068802E-02 A.U. after 23 cycles NFock= 22 Conv=0.38D-08 -V/T= 0.9999 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=1.41D-02 Max=1.16D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.45D-03 Max=6.37D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.42D-03 Max=1.23D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=4.13D-04 Max=5.98D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.28D-05 Max=1.10D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.80D-05 Max=3.56D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.91D-06 Max=8.95D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.56D-06 Max=2.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.98D-07 Max=8.86D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 45 RMS=2.10D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=4.53D-08 Max=3.66D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=7.74D-09 Max=5.88D-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 -- -1.16812 -1.10113 -1.07832 -1.01418 -0.98794 Alpha occ. eigenvalues -- -0.90242 -0.84838 -0.77627 -0.75714 -0.71780 Alpha occ. eigenvalues -- -0.63461 -0.61125 -0.58946 -0.57505 -0.54975 Alpha occ. eigenvalues -- -0.54083 -0.52753 -0.51606 -0.51344 -0.49694 Alpha occ. eigenvalues -- -0.47944 -0.45814 -0.45157 -0.43567 -0.43062 Alpha occ. eigenvalues -- -0.39656 -0.37383 -0.34772 -0.30541 Alpha virt. eigenvalues -- -0.03327 -0.02257 0.01814 0.03012 0.04214 Alpha virt. eigenvalues -- 0.08602 0.09830 0.14286 0.14439 0.16356 Alpha virt. eigenvalues -- 0.17054 0.17825 0.18474 0.19110 0.20077 Alpha virt. eigenvalues -- 0.20420 0.20669 0.21182 0.21610 0.22286 Alpha virt. eigenvalues -- 0.22536 0.22658 0.24089 0.26117 0.27125 Alpha virt. eigenvalues -- 0.27703 0.28308 0.31375 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16812 -1.10113 -1.07832 -1.01418 -0.98794 1 1 C 1S 0.00587 0.27586 -0.18391 -0.34247 0.21711 2 1PX 0.00428 0.09949 -0.05247 -0.03056 0.05993 3 1PY -0.00105 -0.02700 0.02152 0.07006 0.12335 4 1PZ 0.00165 0.04601 -0.02500 -0.01308 0.03050 5 2 C 1S 0.01116 0.31047 -0.16274 -0.10044 0.39749 6 1PX 0.00689 0.03396 0.01408 0.14876 0.01360 7 1PY -0.00488 -0.10263 0.06009 0.07805 0.00144 8 1PZ 0.00209 0.01353 0.00440 0.07024 0.00654 9 3 C 1S 0.04571 0.39127 -0.09748 0.31049 0.23998 10 1PX 0.02146 -0.01429 0.06978 0.17286 -0.05434 11 1PY -0.01145 -0.05702 0.03237 0.02715 0.21522 12 1PZ 0.00108 -0.02714 0.01893 0.06802 -0.03417 13 4 C 1S 0.06100 0.38184 -0.11697 0.24824 -0.34603 14 1PX 0.02656 -0.04186 0.05983 0.14598 -0.03886 15 1PY 0.00821 0.05461 0.00347 0.07569 0.18336 16 1PZ -0.00125 -0.03243 0.02058 0.06163 -0.00108 17 5 C 1S 0.01763 0.30247 -0.17049 -0.16411 -0.36241 18 1PX 0.00934 -0.00187 0.02657 0.15567 -0.06115 19 1PY 0.00749 0.11227 -0.05440 -0.02540 -0.01159 20 1PZ 0.00314 0.00129 0.00915 0.07177 -0.02899 21 6 C 1S 0.00694 0.27992 -0.18914 -0.37559 -0.12127 22 1PX 0.00477 0.08413 -0.04405 -0.02101 -0.09129 23 1PY 0.00179 0.05837 -0.03581 -0.05722 0.11158 24 1PZ 0.00199 0.04050 -0.02199 -0.01109 -0.04038 25 7 H 1S 0.00090 0.07778 -0.05661 -0.13035 0.08844 26 8 H 1S 0.00316 0.09686 -0.04822 -0.01663 0.18340 27 9 H 1S 0.00653 0.09104 -0.05201 -0.04689 -0.16753 28 10 H 1S 0.00120 0.08005 -0.05911 -0.14536 -0.04973 29 11 O 1S 0.36821 0.21622 0.61380 -0.17092 0.03635 30 1PX 0.10182 -0.02172 0.05085 -0.08408 -0.02753 31 1PY -0.19423 -0.05508 -0.17290 0.06348 0.02279 32 1PZ 0.01185 0.02160 -0.00725 0.06486 0.02571 33 12 O 1S 0.51418 -0.24365 -0.45148 0.05688 0.05439 34 1PX -0.24857 0.07099 0.11664 -0.01258 -0.00371 35 1PY 0.11125 -0.02032 -0.01358 -0.01252 0.00905 36 1PZ -0.08105 0.03589 0.05342 0.00618 -0.00855 37 13 C 1S 0.04337 0.21403 0.02805 0.37890 0.27564 38 1PX 0.01157 -0.05612 0.04849 -0.06203 -0.08081 39 1PY -0.02669 -0.07591 -0.00727 -0.07885 0.00374 40 1PZ -0.00766 -0.03177 -0.01744 -0.00118 -0.03148 41 14 C 1S 0.08264 0.16841 -0.02521 0.26737 -0.32230 42 1PX 0.01575 -0.08734 0.02334 -0.06320 0.11036 43 1PY 0.02810 0.05079 0.00800 0.06627 0.00115 44 1PZ -0.02296 -0.03111 0.00474 -0.01079 0.03953 45 15 H 1S 0.05003 0.06181 -0.00285 0.12479 -0.10371 46 16 H 1S 0.02949 0.05170 -0.01619 0.08810 -0.14285 47 17 H 1S 0.01009 0.07349 0.00971 0.13831 0.13689 48 18 H 1S 0.03249 0.08426 0.02677 0.16531 0.08432 49 19 S 1S 0.61642 -0.01935 0.06670 -0.04877 -0.01395 50 1PX 0.16651 -0.16101 -0.27539 0.00876 0.04057 51 1PY 0.09939 0.10382 0.30177 -0.10208 0.01603 52 1PZ 0.14377 -0.00851 -0.03985 0.04218 -0.01028 53 1D 0 -0.05033 0.00098 -0.01357 0.01195 -0.00190 54 1D+1 0.03389 -0.01867 -0.03019 -0.00089 0.00496 55 1D-1 -0.00786 0.00878 0.01846 -0.00202 0.00217 56 1D+2 0.01612 -0.02560 -0.06574 0.02045 0.00467 57 1D-2 -0.07129 0.00206 -0.01502 0.01228 -0.00530 6 7 8 9 10 O O O O O Eigenvalues -- -0.90242 -0.84838 -0.77627 -0.75714 -0.71780 1 1 C 1S -0.21354 0.33530 0.07505 -0.15219 -0.20757 2 1PX -0.05434 -0.12932 -0.07379 0.04619 0.07010 3 1PY -0.21182 -0.10291 -0.23293 -0.02086 -0.12719 4 1PZ -0.03061 -0.06523 -0.03761 0.02199 0.03124 5 2 C 1S -0.30420 -0.14602 -0.27533 0.10677 0.11071 6 1PX 0.12267 -0.18122 0.07935 0.11535 0.22356 7 1PY 0.03568 -0.01231 -0.17826 0.08335 0.05581 8 1PZ 0.05525 -0.09111 0.03955 0.06061 0.10741 9 3 C 1S 0.05789 -0.22599 0.24850 0.07591 0.17735 10 1PX 0.16091 0.17599 0.09344 -0.06516 -0.12300 11 1PY 0.12893 0.08236 -0.25750 0.15283 0.08972 12 1PZ 0.06427 0.07683 0.05264 -0.01495 -0.06810 13 4 C 1S -0.16956 -0.14006 0.15439 -0.18510 -0.15037 14 1PX -0.13116 0.24595 0.00673 0.04758 0.12413 15 1PY 0.03471 -0.06599 0.33110 0.01403 0.11141 16 1PZ -0.05158 0.10436 0.01648 0.00125 0.07671 17 5 C 1S 0.25936 -0.21441 -0.30262 0.02868 -0.13581 18 1PX -0.18910 -0.09563 -0.04935 -0.14088 -0.21691 19 1PY -0.02542 -0.04244 0.18438 -0.07825 -0.03109 20 1PZ -0.08875 -0.05078 -0.01681 -0.07522 -0.10253 21 6 C 1S 0.33183 0.23320 0.13484 0.10980 0.21462 22 1PX 0.06601 -0.18063 -0.14304 0.01995 -0.06428 23 1PY -0.15593 0.11672 0.15587 -0.13552 -0.13739 24 1PZ 0.02759 -0.08470 -0.06301 0.00421 -0.03317 25 7 H 1S -0.10149 0.21010 0.03576 -0.10174 -0.16461 26 8 H 1S -0.12636 -0.05415 -0.23950 0.08723 0.06318 27 9 H 1S 0.11022 -0.08025 -0.25087 0.04326 -0.06745 28 10 H 1S 0.16945 0.15664 0.07908 0.08899 0.18505 29 11 O 1S 0.05481 -0.04018 -0.12544 -0.42632 0.23760 30 1PX -0.05746 -0.05495 0.03415 0.10986 -0.05000 31 1PY 0.05709 0.02855 -0.09764 -0.26172 0.11821 32 1PZ 0.06342 0.08053 -0.04071 -0.06390 -0.03505 33 12 O 1S 0.07945 -0.03663 -0.07515 -0.43502 0.23734 34 1PX 0.00775 -0.01471 -0.02814 -0.19350 0.12459 35 1PY 0.00552 -0.01542 0.01582 0.05097 -0.05839 36 1PZ -0.00501 0.02445 -0.01896 -0.05855 0.06888 37 13 C 1S 0.39501 0.23430 -0.14183 -0.02400 -0.21879 38 1PX 0.00338 0.10737 -0.06867 -0.13326 -0.13384 39 1PY 0.01804 0.03757 -0.18615 -0.01315 -0.08970 40 1PZ 0.00590 0.05654 0.00543 0.02706 -0.12296 41 14 C 1S -0.30514 0.36166 -0.15621 0.10112 0.25761 42 1PX 0.04424 0.07704 -0.03696 0.14987 0.13154 43 1PY -0.00561 -0.00013 0.15499 -0.02165 -0.04282 44 1PZ 0.01282 0.05038 -0.02032 0.01098 0.11135 45 15 H 1S -0.11867 0.21975 -0.06008 0.09735 0.19181 46 16 H 1S -0.13340 0.17487 -0.16508 0.07886 0.16062 47 17 H 1S 0.18798 0.11604 -0.17379 -0.02022 -0.13358 48 18 H 1S 0.17774 0.17717 -0.07512 -0.04712 -0.19362 49 19 S 1S -0.05500 0.00372 0.09420 0.44689 -0.25533 50 1PX 0.04480 -0.04276 -0.01587 -0.08064 -0.00285 51 1PY 0.00617 -0.05739 0.01598 -0.02255 -0.00742 52 1PZ -0.00372 0.06431 -0.02160 -0.01217 0.03305 53 1D 0 0.00006 0.01137 -0.00281 0.00517 -0.00003 54 1D+1 0.00465 -0.00728 -0.00095 -0.00792 0.00159 55 1D-1 0.00448 0.00135 -0.00002 -0.00228 -0.00805 56 1D+2 0.00920 0.00552 -0.00172 -0.01270 -0.00252 57 1D-2 -0.00335 0.01040 -0.00397 0.00505 -0.00186 11 12 13 14 15 O O O O O Eigenvalues -- -0.63461 -0.61125 -0.58946 -0.57505 -0.54975 1 1 C 1S -0.05209 -0.02400 0.19297 0.01438 0.01070 2 1PX 0.32937 0.03625 -0.11704 0.00026 -0.11198 3 1PY -0.08158 0.30540 0.04134 -0.01195 0.08955 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0.00000 0.00000 0.00000 52 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PY 0.82476 52 1PZ 0.00000 0.85777 53 1D 0 0.00000 0.00000 0.07316 54 1D+1 0.00000 0.00000 0.00000 0.05559 55 1D-1 0.00000 0.00000 0.00000 0.00000 0.03995 56 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 57 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1D+2 0.09173 57 1D-2 0.00000 0.19536 Gross orbital populations: 1 1 1 C 1S 1.10449 2 1PX 1.06721 3 1PY 0.99294 4 1PZ 1.07152 5 2 C 1S 1.10751 6 1PX 0.95783 7 1PY 1.05209 8 1PZ 0.93429 9 3 C 1S 1.08638 10 1PX 0.99896 11 1PY 0.98802 12 1PZ 1.12736 13 4 C 1S 1.08500 14 1PX 0.90452 15 1PY 0.92426 16 1PZ 0.86541 17 5 C 1S 1.11296 18 1PX 1.01185 19 1PY 1.08090 20 1PZ 1.06248 21 6 C 1S 1.10743 22 1PX 1.00309 23 1PY 0.99582 24 1PZ 0.94272 25 7 H 1S 0.84588 26 8 H 1S 0.86088 27 9 H 1S 0.83981 28 10 H 1S 0.86076 29 11 O 1S 1.88719 30 1PX 1.61143 31 1PY 1.50981 32 1PZ 1.61238 33 12 O 1S 1.87541 34 1PX 1.47410 35 1PY 1.62987 36 1PZ 1.64659 37 13 C 1S 1.14043 38 1PX 0.92583 39 1PY 1.06383 40 1PZ 0.88322 41 14 C 1S 1.12839 42 1PX 1.09204 43 1PY 1.17210 44 1PZ 1.17882 45 15 H 1S 0.82414 46 16 H 1S 0.82567 47 17 H 1S 0.85523 48 18 H 1S 0.85997 49 19 S 1S 1.88110 50 1PX 0.79175 51 1PY 0.82476 52 1PZ 0.85777 53 1D 0 0.07316 54 1D+1 0.05559 55 1D-1 0.03995 56 1D+2 0.09173 57 1D-2 0.19536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.236155 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.051721 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.200719 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.779196 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268180 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.049060 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.845876 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860878 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839813 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860762 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 6.620819 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.625970 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 4.013319 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.571348 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.824143 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.825669 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.855233 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859966 19 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.811175 Mulliken charges: 1 1 C -0.236155 2 C -0.051721 3 C -0.200719 4 C 0.220804 5 C -0.268180 6 C -0.049060 7 H 0.154124 8 H 0.139122 9 H 0.160187 10 H 0.139238 11 O -0.620819 12 O -0.625970 13 C -0.013319 14 C -0.571348 15 H 0.175857 16 H 0.174331 17 H 0.144767 18 H 0.140034 19 S 1.188825 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082031 2 C 0.087402 3 C -0.200719 4 C 0.220804 5 C -0.107993 6 C 0.090178 11 O -0.620819 12 O -0.625970 13 C 0.271483 14 C -0.221159 19 S 1.188825 APT charges: 1 1 C -0.236155 2 C -0.051721 3 C -0.200719 4 C 0.220804 5 C -0.268180 6 C -0.049060 7 H 0.154124 8 H 0.139122 9 H 0.160187 10 H 0.139238 11 O -0.620819 12 O -0.625970 13 C -0.013319 14 C -0.571348 15 H 0.175857 16 H 0.174331 17 H 0.144767 18 H 0.140034 19 S 1.188825 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.082031 2 C 0.087402 3 C -0.200719 4 C 0.220804 5 C -0.107993 6 C 0.090178 11 O -0.620819 12 O -0.625970 13 C 0.271483 14 C -0.221159 19 S 1.188825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3689 Y= 0.8806 Z= -0.6119 Tot= 2.6003 N-N= 3.378768800410D+02 E-N=-6.042836096675D+02 KE=-3.430834395091D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168123 -0.897599 2 O -1.101128 -1.077298 3 O -1.078317 -0.897694 4 O -1.014184 -1.007605 5 O -0.987939 -1.002042 6 O -0.902424 -0.906065 7 O -0.848381 -0.862535 8 O -0.776267 -0.772702 9 O -0.757137 -0.651489 10 O -0.717801 -0.698411 11 O -0.634612 -0.620262 12 O -0.611251 -0.575703 13 O -0.589458 -0.605274 14 O -0.575047 -0.457243 15 O -0.549751 -0.418934 16 O -0.540830 -0.443652 17 O -0.527528 -0.523998 18 O -0.516059 -0.432119 19 O -0.513441 -0.515402 20 O -0.496939 -0.471676 21 O -0.479444 -0.441597 22 O -0.458141 -0.416398 23 O -0.451567 -0.365499 24 O -0.435673 -0.439046 25 O -0.430618 -0.281784 26 O -0.396562 -0.372082 27 O -0.373826 -0.363420 28 O -0.347720 -0.304024 29 O -0.305415 -0.332620 30 V -0.033267 -0.286472 31 V -0.022566 -0.169151 32 V 0.018142 -0.152562 33 V 0.030117 -0.251645 34 V 0.042140 -0.196012 35 V 0.086022 -0.118740 36 V 0.098302 -0.168398 37 V 0.142859 -0.207433 38 V 0.144391 -0.210943 39 V 0.163561 -0.219510 40 V 0.170539 -0.196598 41 V 0.178248 -0.238126 42 V 0.184735 -0.201632 43 V 0.191105 -0.214876 44 V 0.200769 -0.233788 45 V 0.204199 -0.248777 46 V 0.206686 -0.229239 47 V 0.211815 -0.241313 48 V 0.216097 -0.237533 49 V 0.222860 -0.223920 50 V 0.225356 -0.209004 51 V 0.226580 -0.226311 52 V 0.240887 -0.258682 53 V 0.261168 -0.065466 54 V 0.271251 -0.118858 55 V 0.277031 -0.100720 56 V 0.283077 -0.101526 57 V 0.313745 -0.033334 Total kinetic energy from orbitals=-3.430834395091D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 139.859 -15.061 107.768 11.642 -2.384 40.934 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 6 -0.000000649 -0.000043448 -0.000002693 2 6 0.000016509 0.000021699 0.000002157 3 6 0.000008506 0.000034407 0.000021676 4 6 -0.000055841 0.000030301 -0.000048767 5 6 0.000002507 -0.000012624 0.000008069 6 6 -0.000012166 0.000041426 -0.000011218 7 1 0.000001724 0.000009921 0.000003860 8 1 -0.000012323 -0.000007112 0.000001924 9 1 -0.000010708 0.000000411 -0.000000906 10 1 0.000005071 -0.000007724 0.000001509 11 8 -0.007888842 0.002888819 0.008597259 12 8 -0.000074803 0.000003654 -0.000040688 13 6 0.007858502 -0.002960493 -0.008586588 14 6 0.008712474 0.006259101 -0.010077081 15 1 -0.000008622 -0.000001945 -0.000013406 16 1 -0.000004650 -0.000020586 0.000003670 17 1 0.000010738 0.000000939 -0.000026649 18 1 -0.000010588 -0.000003491 -0.000021659 19 16 -0.008536841 -0.006233256 0.010189532 ------------------------------------------------------------------- Cartesian Forces: Max 0.010189532 RMS 0.003556447 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 0.040473956 RMS 0.008368457 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.19522 0.00847 0.00941 0.01158 0.01292 Eigenvalues --- 0.01507 0.01926 0.02110 0.02271 0.02363 Eigenvalues --- 0.02741 0.02964 0.03076 0.03271 0.05001 Eigenvalues --- 0.05226 0.06647 0.07350 0.07794 0.08890 Eigenvalues --- 0.10198 0.10787 0.10952 0.11151 0.11250 Eigenvalues --- 0.11496 0.14346 0.14978 0.15208 0.16590 Eigenvalues --- 0.20289 0.21430 0.25792 0.26274 0.26383 Eigenvalues --- 0.26557 0.27395 0.27445 0.27928 0.28090 Eigenvalues --- 0.30679 0.40511 0.41697 0.43034 0.45740 Eigenvalues --- 0.49714 0.60340 0.62429 0.65209 0.70186 Eigenvalues --- 0.82417 Eigenvectors required to have negative eigenvalues: R13 R14 D27 R9 A19 1 -0.62708 0.29651 0.24525 0.21469 -0.21422 D29 R7 D20 A23 R6 1 0.19916 0.18100 -0.17949 0.16687 -0.15869 RFO step: Lambda0=1.076050509D-02 Lambda=-9.55026525D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.975 Iteration 1 RMS(Cart)= 0.04857801 RMS(Int)= 0.00672805 Iteration 2 RMS(Cart)= 0.00958552 RMS(Int)= 0.00074894 Iteration 3 RMS(Cart)= 0.00002177 RMS(Int)= 0.00074883 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00074883 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57047 0.00082 0.00000 -0.01153 -0.01154 2.55893 R2 2.72202 0.00194 0.00000 0.01380 0.01379 2.73581 R3 2.05431 0.00000 0.00000 0.00082 0.00082 2.05514 R4 2.73543 -0.00116 0.00000 0.02068 0.02069 2.75612 R5 2.06065 -0.00001 0.00000 0.00037 0.00037 2.06102 R6 2.72748 -0.00730 0.00000 0.02508 0.02509 2.75258 R7 2.63668 -0.00789 0.00000 -0.04398 -0.04398 2.59270 R8 2.74920 -0.00070 0.00000 0.01260 0.01260 2.76180 R9 2.61490 0.00212 0.00000 -0.01998 -0.01998 2.59493 R10 2.56841 0.00119 0.00000 -0.00941 -0.00941 2.55899 R11 2.05743 0.00000 0.00000 0.00085 0.00085 2.05828 R12 2.05998 0.00000 0.00000 0.00009 0.00009 2.06006 R13 3.58747 -0.02342 0.00000 0.26176 0.26176 3.84923 R14 2.79489 0.00143 0.00000 -0.04938 -0.04938 2.74551 R15 2.70285 -0.00008 0.00000 -0.00310 -0.00310 2.69975 R16 2.05271 0.00001 0.00000 -0.00523 -0.00523 2.04748 R17 2.05292 -0.00002 0.00000 -0.00585 -0.00585 2.04707 R18 2.04453 -0.00001 0.00000 0.00530 0.00530 2.04983 R19 2.04081 0.00002 0.00000 0.00453 0.00453 2.04533 A1 2.09389 0.00000 0.00000 0.00266 0.00265 2.09653 A2 2.12410 -0.00001 0.00000 0.00348 0.00349 2.12759 A3 2.06519 0.00001 0.00000 -0.00614 -0.00613 2.05906 A4 2.11966 -0.00319 0.00000 0.00485 0.00485 2.12451 A5 2.11250 0.00158 0.00000 0.00401 0.00401 2.11651 A6 2.05094 0.00160 0.00000 -0.00888 -0.00888 2.04206 A7 2.07269 0.00388 0.00000 -0.00994 -0.00993 2.06277 A8 2.10083 0.01670 0.00000 0.00004 0.00003 2.10086 A9 2.09985 -0.02108 0.00000 0.00934 0.00932 2.10917 A10 2.05321 0.00106 0.00000 -0.00242 -0.00242 2.05080 A11 2.12124 -0.00969 0.00000 0.00453 0.00451 2.12575 A12 2.10255 0.00814 0.00000 -0.00288 -0.00289 2.09966 A13 2.11895 -0.00220 0.00000 0.00399 0.00399 2.12294 A14 2.04758 0.00107 0.00000 -0.00589 -0.00588 2.04169 A15 2.11644 0.00116 0.00000 0.00192 0.00193 2.11836 A16 2.10733 0.00036 0.00000 0.00087 0.00085 2.10818 A17 2.05860 -0.00017 0.00000 -0.00494 -0.00493 2.05367 A18 2.11725 -0.00019 0.00000 0.00407 0.00408 2.12133 A19 2.14270 -0.04047 0.00000 -0.00496 -0.00496 2.13774 A20 1.72096 -0.03128 0.00000 -0.05314 -0.05227 1.66869 A21 2.11262 0.00507 0.00000 0.01536 0.01310 2.12572 A22 2.13978 -0.00108 0.00000 0.02518 0.02041 2.16020 A23 1.68515 0.02353 0.00000 0.02165 0.02206 1.70721 A24 1.57545 0.00084 0.00000 -0.09484 -0.09402 1.48144 A25 1.98769 -0.00115 0.00000 -0.00074 -0.00311 1.98459 A26 2.14269 0.00000 0.00000 0.00486 0.00478 2.14746 A27 2.12047 -0.00001 0.00000 0.00482 0.00473 2.12520 A28 1.94907 0.00001 0.00000 -0.00130 -0.00139 1.94768 A29 2.21644 0.00007 0.00000 0.02889 0.02889 2.24533 D1 -0.02872 -0.00166 0.00000 0.00133 0.00132 -0.02740 D2 3.12672 -0.00026 0.00000 0.00303 0.00304 3.12976 D3 3.11683 -0.00131 0.00000 -0.00002 -0.00004 3.11679 D4 -0.01091 0.00010 0.00000 0.00168 0.00168 -0.00923 D5 0.00023 -0.00117 0.00000 -0.00338 -0.00339 -0.00316 D6 -3.13927 0.00061 0.00000 -0.00288 -0.00289 3.14102 D7 3.13799 -0.00151 0.00000 -0.00205 -0.00206 3.13593 D8 -0.00151 0.00027 0.00000 -0.00155 -0.00156 -0.00307 D9 0.03136 0.00410 0.00000 0.00420 0.00419 0.03555 D10 3.02341 -0.00158 0.00000 0.00071 0.00073 3.02414 D11 -3.12362 0.00274 0.00000 0.00265 0.00264 -3.12098 D12 -0.13157 -0.00293 0.00000 -0.00084 -0.00082 -0.13239 D13 -0.00625 -0.00359 0.00000 -0.00778 -0.00775 -0.01400 D14 3.01654 -0.00769 0.00000 -0.01537 -0.01537 3.00117 D15 -2.99838 -0.00125 0.00000 -0.00347 -0.00345 -3.00183 D16 0.02440 -0.00535 0.00000 -0.01107 -0.01106 0.01334 D17 -1.88087 -0.01753 0.00000 -0.03480 -0.03502 -1.91589 D18 -0.08234 -0.00813 0.00000 -0.03891 -0.03924 -0.12158 D19 2.72899 0.00229 0.00000 0.10916 0.10973 2.83872 D20 1.10885 -0.02108 0.00000 -0.04001 -0.04025 1.06860 D21 2.90737 -0.01168 0.00000 -0.04412 -0.04447 2.86290 D22 -0.56448 -0.00126 0.00000 0.10394 0.10450 -0.45998 D23 -0.02145 0.00083 0.00000 0.00617 0.00619 -0.01526 D24 -3.14095 -0.00052 0.00000 0.00463 0.00464 -3.13632 D25 -3.04557 0.00615 0.00000 0.01315 0.01315 -3.03241 D26 0.11812 0.00480 0.00000 0.01161 0.01160 0.12972 D27 0.56263 0.00236 0.00000 -0.04880 -0.04881 0.51382 D28 -3.00791 0.00236 0.00000 -0.02493 -0.02490 -3.03282 D29 -2.70109 -0.00237 0.00000 -0.05656 -0.05658 -2.75767 D30 0.01155 -0.00238 0.00000 -0.03269 -0.03268 -0.02112 D31 0.02514 0.00157 0.00000 -0.00048 -0.00049 0.02464 D32 -3.11862 -0.00027 0.00000 -0.00101 -0.00103 -3.11965 D33 -3.13942 0.00297 0.00000 0.00102 0.00103 -3.13839 D34 0.00002 0.00113 0.00000 0.00050 0.00049 0.00051 D35 -1.06611 0.00433 0.00000 0.02096 0.01849 -1.04761 D36 3.07302 0.00042 0.00000 0.01197 0.01196 3.08497 D37 1.08182 0.00013 0.00000 0.02362 0.02610 1.10791 D38 -1.69635 -0.00001 0.00000 -0.04678 -0.04678 -1.74312 Item Value Threshold Converged? Maximum Force 0.040474 0.000450 NO RMS Force 0.008368 0.000300 NO Maximum Displacement 0.239390 0.001800 NO RMS Displacement 0.050743 0.001200 NO Predicted change in Energy= 4.899766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.012349 0.386883 -0.543700 2 6 0 -2.090766 1.254062 -0.061673 3 6 0 -0.853960 0.792588 0.558411 4 6 0 -0.603784 -0.641421 0.610540 5 6 0 -1.624040 -1.525292 0.050381 6 6 0 -2.769990 -1.039113 -0.482702 7 1 0 -3.945705 0.727253 -0.986101 8 1 0 -2.249197 2.332142 -0.108012 9 1 0 -1.430596 -2.596095 0.098394 10 1 0 -3.538953 -1.700772 -0.881832 11 8 0 1.446857 1.121873 -0.525803 12 8 0 3.233103 -0.727651 -0.161081 13 6 0 0.121349 1.690184 0.912639 14 6 0 0.601420 -1.150951 1.027044 15 1 0 1.241306 -0.646178 1.742850 16 1 0 0.822161 -2.209131 0.972301 17 1 0 0.056069 2.738552 0.646941 18 1 0 0.924128 1.465327 1.604335 19 16 0 1.972347 -0.229854 -0.612432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354129 0.000000 3 C 2.457212 1.458475 0.000000 4 C 2.861969 2.501168 1.456602 0.000000 5 C 2.436544 2.820496 2.494732 1.461482 0.000000 6 C 1.447731 2.428428 2.847844 2.458818 1.354160 7 H 1.087531 2.138432 3.456685 3.948540 3.396820 8 H 2.134539 1.090644 2.181979 3.473583 3.910973 9 H 3.436915 3.909623 3.468040 2.183268 1.089194 10 H 2.179438 3.391305 3.937046 3.458991 2.136986 11 O 4.519409 3.570388 2.564705 2.933533 4.095105 12 O 6.355648 5.681606 4.419603 3.914657 4.926743 13 C 3.693181 2.456204 1.372000 2.460379 3.758878 14 C 4.229834 3.770577 2.472871 1.373176 2.458999 15 H 4.938533 4.239094 2.804120 2.164834 3.442020 16 H 4.872476 4.641977 3.462804 2.149862 2.702124 17 H 4.045141 2.704578 2.150062 3.443973 4.621582 18 H 4.612261 3.451058 2.169824 2.785773 4.225132 19 S 5.023175 4.360531 3.225566 2.881232 3.879624 6 7 8 9 10 6 C 0.000000 7 H 2.180772 0.000000 8 H 3.431760 2.494964 0.000000 9 H 2.134442 4.306570 5.000023 0.000000 10 H 1.090139 2.464067 4.304261 2.491509 0.000000 11 O 4.738514 5.426539 3.911537 4.742641 5.740417 12 O 6.019765 7.371071 6.278596 5.030755 6.879477 13 C 4.213773 4.590575 2.659573 4.630736 5.302502 14 C 3.695706 5.315707 4.641800 2.660812 4.592254 15 H 4.604126 6.019848 4.947696 3.693978 5.554458 16 H 4.048398 5.932136 5.587797 2.447114 4.766084 17 H 4.851130 4.767215 2.459548 5.565028 5.913454 18 H 4.926911 5.565105 3.708571 4.930287 6.010350 19 S 4.812638 6.006581 4.963839 4.205281 5.710570 11 12 13 14 15 11 O 0.000000 12 O 2.597005 0.000000 13 C 2.036925 4.084338 0.000000 14 C 2.879553 2.918319 2.883679 0.000000 15 H 2.883581 2.756601 2.720687 1.084725 0.000000 16 H 3.705422 3.048275 3.962241 1.082344 1.792276 17 H 2.433778 4.770851 1.083482 3.945899 3.749960 18 H 2.220066 3.641045 1.083263 2.698576 2.139682 19 S 1.452863 1.428645 3.072227 2.327175 2.501019 16 17 18 19 16 H 0.000000 17 H 5.017203 0.000000 18 H 3.729813 1.814176 0.000000 19 S 2.784213 3.750944 2.981016 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.016880 0.288566 -0.564331 2 6 0 -2.124552 1.203454 -0.116674 3 6 0 -0.874855 0.807074 0.522301 4 6 0 -0.578946 -0.614935 0.631925 5 6 0 -1.569201 -1.552783 0.106792 6 6 0 -2.729058 -1.125337 -0.446172 7 1 0 -3.959764 0.580845 -1.020693 8 1 0 -2.317367 2.273179 -0.206210 9 1 0 -1.341629 -2.614049 0.197735 10 1 0 -3.475602 -1.826763 -0.819101 11 8 0 1.416428 1.166498 -0.572479 12 8 0 3.260298 -0.608666 -0.132738 13 6 0 0.070456 1.748959 0.841084 14 6 0 0.641121 -1.068456 1.069381 15 1 0 1.263038 -0.515205 1.764910 16 1 0 0.895781 -2.120344 1.057166 17 1 0 -0.027856 2.783239 0.533624 18 1 0 0.878620 1.577806 1.541825 19 16 0 1.985154 -0.170038 -0.604585 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0437349 0.6929341 0.5934153 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 337.9121609529 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999681 0.023180 0.000318 -0.010049 Ang= 2.90 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.374241919593E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000498029 -0.001526164 -0.000250430 2 6 0.001294034 0.000407908 0.000996137 3 6 -0.003560203 -0.003488696 -0.002289875 4 6 -0.003840382 0.000690793 -0.000350100 5 6 0.001392842 0.000257016 0.000934891 6 6 -0.000891317 0.001182819 -0.000476858 7 1 0.000015247 0.000009690 -0.000068935 8 1 0.000016419 0.000006356 -0.000010553 9 1 -0.000039042 -0.000015561 0.000043784 10 1 0.000010915 -0.000002260 -0.000005321 11 8 -0.002336957 0.006169570 0.002213881 12 8 0.000746992 -0.000020609 0.000029386 13 6 0.004030347 0.000961915 -0.001485439 14 6 0.004119474 0.000527961 -0.001917857 15 1 -0.000504255 -0.000127512 0.001187399 16 1 -0.000348977 -0.000370203 0.000624501 17 1 -0.000119868 0.000780688 0.000650369 18 1 0.000700821 -0.000019745 -0.000060268 19 16 -0.000188062 -0.005423966 0.000235289 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169570 RMS 0.001771563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005251951 RMS 0.001082033 Search for a saddle point. Step number 2 out of a maximum of 96 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 --- -0.18338 0.00844 0.00939 0.01154 0.01297 Eigenvalues --- 0.01522 0.01885 0.02246 0.02313 0.02391 Eigenvalues --- 0.02740 0.02878 0.03055 0.03259 0.04952 Eigenvalues --- 0.05214 0.06652 0.07409 0.07773 0.08878 Eigenvalues --- 0.10198 0.10791 0.10952 0.11153 0.11250 Eigenvalues --- 0.11594 0.14360 0.14978 0.15208 0.16591 Eigenvalues --- 0.20145 0.21405 0.25790 0.26274 0.26386 Eigenvalues --- 0.26559 0.27394 0.27443 0.27929 0.28090 Eigenvalues --- 0.30767 0.40504 0.41698 0.43045 0.45734 Eigenvalues --- 0.49798 0.60353 0.62430 0.65266 0.70181 Eigenvalues --- 0.82752 Eigenvectors required to have negative eigenvalues: R13 R14 D27 R9 A19 1 0.61826 -0.28567 -0.25424 -0.21354 0.20599 D29 D20 R7 A23 A20 1 -0.20388 0.19378 -0.17263 -0.17118 0.16365 RFO step: Lambda0=3.446278831D-04 Lambda=-3.93368320D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01838064 RMS(Int)= 0.00024216 Iteration 2 RMS(Cart)= 0.00030331 RMS(Int)= 0.00002026 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55893 0.00103 0.00000 0.00068 0.00068 2.55962 R2 2.73581 -0.00074 0.00000 -0.00010 -0.00011 2.73570 R3 2.05514 0.00002 0.00000 0.00016 0.00016 2.05529 R4 2.75612 -0.00100 0.00000 -0.00040 -0.00039 2.75573 R5 2.06102 0.00000 0.00000 -0.00010 -0.00010 2.06092 R6 2.75258 -0.00139 0.00000 0.00282 0.00282 2.75540 R7 2.59270 0.00402 0.00000 -0.00028 -0.00028 2.59242 R8 2.76180 -0.00103 0.00000 -0.00143 -0.00143 2.76037 R9 2.59493 0.00282 0.00000 -0.00075 -0.00075 2.59417 R10 2.55899 0.00099 0.00000 0.00074 0.00073 2.55973 R11 2.05828 0.00001 0.00000 -0.00001 -0.00001 2.05827 R12 2.06006 0.00000 0.00000 0.00007 0.00007 2.06013 R13 3.84923 -0.00311 0.00000 0.04322 0.04322 3.89245 R14 2.74551 0.00525 0.00000 0.00601 0.00601 2.75153 R15 2.69975 0.00068 0.00000 -0.00066 -0.00066 2.69909 R16 2.04748 0.00060 0.00000 0.00021 0.00021 2.04770 R17 2.04707 0.00048 0.00000 0.00174 0.00174 2.04881 R18 2.04983 0.00043 0.00000 0.00087 0.00087 2.05071 R19 2.04533 0.00026 0.00000 0.00046 0.00046 2.04580 A1 2.09653 -0.00012 0.00000 0.00075 0.00074 2.09728 A2 2.12759 0.00006 0.00000 -0.00040 -0.00040 2.12719 A3 2.05906 0.00006 0.00000 -0.00034 -0.00034 2.05871 A4 2.12451 -0.00039 0.00000 -0.00128 -0.00127 2.12324 A5 2.11651 0.00021 0.00000 0.00086 0.00085 2.11736 A6 2.04206 0.00019 0.00000 0.00047 0.00046 2.04252 A7 2.06277 0.00055 0.00000 0.00056 0.00054 2.06331 A8 2.10086 0.00138 0.00000 0.00105 0.00101 2.10187 A9 2.10917 -0.00192 0.00000 0.00046 0.00042 2.10959 A10 2.05080 0.00033 0.00000 0.00028 0.00029 2.05108 A11 2.12575 -0.00140 0.00000 -0.00470 -0.00471 2.12104 A12 2.09966 0.00105 0.00000 0.00449 0.00449 2.10415 A13 2.12294 -0.00027 0.00000 -0.00087 -0.00087 2.12207 A14 2.04169 0.00015 0.00000 0.00071 0.00071 2.04240 A15 2.11836 0.00012 0.00000 0.00017 0.00017 2.11853 A16 2.10818 -0.00010 0.00000 0.00079 0.00078 2.10896 A17 2.05367 0.00006 0.00000 -0.00028 -0.00028 2.05339 A18 2.12133 0.00004 0.00000 -0.00050 -0.00050 2.12083 A19 2.13774 -0.00313 0.00000 -0.01379 -0.01379 2.12395 A20 1.66869 -0.00151 0.00000 0.00398 0.00395 1.67264 A21 2.12572 0.00069 0.00000 0.00752 0.00745 2.13317 A22 2.16020 -0.00032 0.00000 0.00181 0.00173 2.16193 A23 1.70721 0.00149 0.00000 0.01102 0.01096 1.71817 A24 1.48144 -0.00021 0.00000 -0.03158 -0.03157 1.44987 A25 1.98459 -0.00033 0.00000 -0.00676 -0.00675 1.97783 A26 2.14746 -0.00053 0.00000 -0.00176 -0.00177 2.14569 A27 2.12520 -0.00016 0.00000 0.00019 0.00018 2.12538 A28 1.94768 0.00013 0.00000 -0.00064 -0.00064 1.94704 A29 2.24533 -0.00046 0.00000 -0.00299 -0.00299 2.24234 D1 -0.02740 -0.00001 0.00000 0.00597 0.00597 -0.02143 D2 3.12976 -0.00005 0.00000 0.00241 0.00241 3.13218 D3 3.11679 0.00004 0.00000 0.00583 0.00583 3.12263 D4 -0.00923 0.00000 0.00000 0.00228 0.00228 -0.00695 D5 -0.00316 -0.00001 0.00000 -0.00098 -0.00099 -0.00415 D6 3.14102 0.00003 0.00000 -0.00261 -0.00261 3.13841 D7 3.13593 -0.00006 0.00000 -0.00086 -0.00086 3.13507 D8 -0.00307 -0.00002 0.00000 -0.00249 -0.00249 -0.00555 D9 0.03555 0.00004 0.00000 -0.00593 -0.00593 0.02962 D10 3.02414 -0.00014 0.00000 0.00922 0.00922 3.03336 D11 -3.12098 0.00008 0.00000 -0.00251 -0.00251 -3.12349 D12 -0.13239 -0.00010 0.00000 0.01263 0.01264 -0.11975 D13 -0.01400 -0.00004 0.00000 0.00104 0.00104 -0.01296 D14 3.00117 -0.00009 0.00000 0.00200 0.00199 3.00316 D15 -3.00183 -0.00017 0.00000 -0.01423 -0.01423 -3.01606 D16 0.01334 -0.00021 0.00000 -0.01328 -0.01328 0.00006 D17 -1.91589 -0.00096 0.00000 0.00312 0.00309 -1.91279 D18 -0.12158 0.00000 0.00000 0.02079 0.02081 -0.10077 D19 2.83872 0.00031 0.00000 0.03840 0.03840 2.87712 D20 1.06860 -0.00092 0.00000 0.01868 0.01866 1.08726 D21 2.86290 0.00005 0.00000 0.03635 0.03637 2.89928 D22 -0.45998 0.00035 0.00000 0.05396 0.05397 -0.40601 D23 -0.01526 0.00001 0.00000 0.00375 0.00375 -0.01152 D24 -3.13632 -0.00003 0.00000 0.00329 0.00329 -3.13303 D25 -3.03241 0.00024 0.00000 0.00350 0.00350 -3.02891 D26 0.12972 0.00020 0.00000 0.00304 0.00304 0.13276 D27 0.51382 0.00109 0.00000 -0.00787 -0.00787 0.50595 D28 -3.03282 -0.00062 0.00000 -0.01483 -0.01483 -3.04764 D29 -2.75767 0.00098 0.00000 -0.00722 -0.00722 -2.76489 D30 -0.02112 -0.00072 0.00000 -0.01417 -0.01417 -0.03530 D31 0.02464 0.00001 0.00000 -0.00393 -0.00393 0.02071 D32 -3.11965 -0.00003 0.00000 -0.00224 -0.00224 -3.12189 D33 -3.13839 0.00005 0.00000 -0.00345 -0.00345 3.14135 D34 0.00051 0.00001 0.00000 -0.00175 -0.00175 -0.00125 D35 -1.04761 0.00074 0.00000 0.02296 0.02294 -1.02467 D36 3.08497 0.00006 0.00000 0.01202 0.01195 3.09692 D37 1.10791 0.00047 0.00000 0.02277 0.02286 1.13077 D38 -1.74312 -0.00057 0.00000 -0.04201 -0.04201 -1.78514 Item Value Threshold Converged? Maximum Force 0.005252 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.087540 0.001800 NO RMS Displacement 0.018486 0.001200 NO Predicted change in Energy=-2.649808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009100 0.384971 -0.552687 2 6 0 -2.089787 1.253161 -0.067142 3 6 0 -0.855169 0.791051 0.556328 4 6 0 -0.607807 -0.644715 0.614897 5 6 0 -1.627778 -1.528632 0.056265 6 6 0 -2.769626 -1.041169 -0.485365 7 1 0 -3.938967 0.725144 -1.002724 8 1 0 -2.246945 2.331264 -0.116025 9 1 0 -1.438503 -2.599815 0.111683 10 1 0 -3.538206 -1.702687 -0.885564 11 8 0 1.469002 1.140797 -0.527742 12 8 0 3.235927 -0.736268 -0.207405 13 6 0 0.115106 1.688094 0.924908 14 6 0 0.596836 -1.148887 1.038172 15 1 0 1.235346 -0.633638 1.748423 16 1 0 0.815477 -2.208571 1.002610 17 1 0 0.046122 2.743369 0.688654 18 1 0 0.935118 1.450581 1.593207 19 16 0 1.972354 -0.221645 -0.629990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354490 0.000000 3 C 2.456468 1.458267 0.000000 4 C 2.861767 2.502673 1.458095 0.000000 5 C 2.437366 2.822597 2.495579 1.460726 0.000000 6 C 1.447673 2.429206 2.847332 2.457888 1.354548 7 H 1.087614 2.138593 3.456125 3.948397 3.397434 8 H 2.135324 1.090594 2.182053 3.475265 3.913036 9 H 3.437603 3.911723 3.469288 2.183047 1.089188 10 H 2.179237 3.391868 3.936555 3.458023 2.137071 11 O 4.541508 3.590231 2.588301 2.967628 4.130008 12 O 6.354271 5.686891 4.433177 3.931775 4.934875 13 C 3.693518 2.456600 1.371850 2.461851 3.760254 14 C 4.229223 3.769549 2.470597 1.372777 2.461149 15 H 4.934368 4.232351 2.796620 2.163843 3.444110 16 H 4.875736 4.644192 3.462363 2.149815 2.706914 17 H 4.054300 2.711836 2.154386 3.451402 4.631614 18 H 4.614893 3.456267 2.171457 2.779923 4.219755 19 S 5.018849 4.358077 3.229209 2.895853 3.891030 6 7 8 9 10 6 C 0.000000 7 H 2.180569 0.000000 8 H 3.432625 2.495755 0.000000 9 H 2.134885 4.306922 5.002097 0.000000 10 H 1.090174 2.463473 4.304916 2.491604 0.000000 11 O 4.767467 5.444677 3.923644 4.780652 5.769364 12 O 6.019709 7.365281 6.283310 5.042313 6.876244 13 C 4.214194 4.591137 2.660168 4.632624 5.303007 14 C 3.696734 5.315144 4.640120 2.665742 4.594129 15 H 4.603878 6.015697 4.938943 3.700573 5.555857 16 H 4.053377 5.935721 5.589264 2.455045 4.772386 17 H 4.861017 4.776497 2.464852 5.575538 5.923932 18 H 4.924877 5.569723 3.717876 4.922875 6.008163 19 S 4.814448 5.998254 4.958224 4.223709 5.711836 11 12 13 14 15 11 O 0.000000 12 O 2.597694 0.000000 13 C 2.059797 4.110863 0.000000 14 C 2.907820 2.947290 2.879819 0.000000 15 H 2.895538 2.799664 2.706207 1.085187 0.000000 16 H 3.739965 3.080648 3.959868 1.082589 1.792468 17 H 2.464233 4.804753 1.083595 3.946531 3.733837 18 H 2.208942 3.649416 1.084185 2.679502 2.111444 19 S 1.456045 1.428297 3.084507 2.352572 2.523840 16 17 18 19 16 H 0.000000 17 H 5.021173 0.000000 18 H 3.708438 1.811030 0.000000 19 S 2.819862 3.773659 2.968974 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010926 0.292376 -0.582989 2 6 0 -2.121008 1.206305 -0.127552 3 6 0 -0.877838 0.806508 0.521474 4 6 0 -0.588833 -0.617766 0.639639 5 6 0 -1.578378 -1.553333 0.111212 6 6 0 -2.730151 -1.122165 -0.456516 7 1 0 -3.947142 0.586415 -1.051971 8 1 0 -2.309414 2.276428 -0.221011 9 1 0 -1.358120 -2.615329 0.211112 10 1 0 -3.476085 -1.821771 -0.834155 11 8 0 1.442749 1.180991 -0.562012 12 8 0 3.261714 -0.628434 -0.155366 13 6 0 0.063007 1.746048 0.859179 14 6 0 0.627043 -1.068533 1.090163 15 1 0 1.245047 -0.506365 1.782745 16 1 0 0.876966 -2.121842 1.098867 17 1 0 -0.035254 2.788429 0.579956 18 1 0 0.884842 1.560085 1.541426 19 16 0 1.986623 -0.168948 -0.605975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0228569 0.6902261 0.5920078 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 337.4292922531 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000881 0.001034 0.001101 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.371855023036E-02 A.U. after 15 cycles NFock= 14 Conv=0.68D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012988 -0.000204669 -0.000031419 2 6 0.000129176 -0.000111737 0.000222167 3 6 -0.000729330 -0.000061106 -0.000335747 4 6 0.000043817 0.000219022 -0.000232260 5 6 0.000132001 0.000054172 0.000160820 6 6 -0.000094960 0.000142875 -0.000028651 7 1 0.000005473 0.000008273 -0.000004359 8 1 -0.000005386 -0.000006937 -0.000012943 9 1 0.000003108 0.000001064 -0.000015101 10 1 0.000010787 -0.000001513 -0.000001225 11 8 -0.000186697 -0.000004815 0.000902112 12 8 -0.000083039 -0.000013881 0.000054246 13 6 0.001241824 -0.000119359 -0.000660115 14 6 0.000786562 0.000303896 -0.000377633 15 1 -0.000047671 -0.000067957 -0.000109676 16 1 0.000076514 0.000150443 -0.000174964 17 1 -0.000300887 0.000118423 0.000027244 18 1 -0.000101239 0.000091071 0.000171297 19 16 -0.000867065 -0.000497264 0.000446208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001241824 RMS 0.000326729 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 0.003063417 RMS 0.000736518 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.15717 0.00371 0.00889 0.00998 0.01199 Eigenvalues --- 0.01518 0.01655 0.02234 0.02313 0.02401 Eigenvalues --- 0.02631 0.02753 0.03044 0.03262 0.04873 Eigenvalues --- 0.05243 0.06702 0.07431 0.07731 0.08873 Eigenvalues --- 0.10199 0.10792 0.10952 0.11153 0.11249 Eigenvalues --- 0.11608 0.14390 0.14979 0.15204 0.16597 Eigenvalues --- 0.19810 0.21313 0.25789 0.26275 0.26383 Eigenvalues --- 0.26556 0.27393 0.27441 0.27924 0.28090 Eigenvalues --- 0.30721 0.40487 0.41697 0.43020 0.45729 Eigenvalues --- 0.49807 0.60356 0.62430 0.65283 0.70177 Eigenvalues --- 0.82906 Eigenvectors required to have negative eigenvalues: R13 R14 D27 R9 A19 1 -0.59460 0.29978 0.26992 0.21932 -0.21917 D29 A23 D20 R7 A29 1 0.21549 0.18479 -0.17674 0.17418 -0.17262 RFO step: Lambda0=9.925270140D-05 Lambda=-1.64171878D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02199751 RMS(Int)= 0.00029078 Iteration 2 RMS(Cart)= 0.00032007 RMS(Int)= 0.00006833 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00006833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55962 0.00015 0.00000 -0.00055 -0.00054 2.55907 R2 2.73570 0.00002 0.00000 0.00016 0.00016 2.73586 R3 2.05529 0.00000 0.00000 0.00034 0.00034 2.05563 R4 2.75573 -0.00029 0.00000 0.00137 0.00137 2.75709 R5 2.06092 -0.00001 0.00000 0.00016 0.00016 2.06108 R6 2.75540 -0.00069 0.00000 0.00240 0.00240 2.75780 R7 2.59242 -0.00024 0.00000 -0.00388 -0.00388 2.58854 R8 2.76037 -0.00020 0.00000 -0.00082 -0.00082 2.75955 R9 2.59417 0.00037 0.00000 0.00132 0.00132 2.59549 R10 2.55973 0.00015 0.00000 -0.00001 -0.00002 2.55971 R11 2.05827 0.00000 0.00000 0.00027 0.00027 2.05853 R12 2.06013 -0.00001 0.00000 0.00007 0.00007 2.06020 R13 3.89245 -0.00160 0.00000 0.06914 0.06914 3.96159 R14 2.75153 0.00011 0.00000 -0.00415 -0.00415 2.74738 R15 2.69909 -0.00005 0.00000 0.00086 0.00086 2.69995 R16 2.04770 0.00013 0.00000 -0.00027 -0.00027 2.04743 R17 2.04881 0.00001 0.00000 -0.00123 -0.00123 2.04758 R18 2.05071 -0.00013 0.00000 0.00132 0.00132 2.05203 R19 2.04580 -0.00013 0.00000 0.00073 0.00073 2.04653 A1 2.09728 -0.00001 0.00000 0.00059 0.00059 2.09787 A2 2.12719 -0.00001 0.00000 -0.00032 -0.00032 2.12687 A3 2.05871 0.00001 0.00000 -0.00027 -0.00027 2.05845 A4 2.12324 -0.00029 0.00000 0.00052 0.00052 2.12376 A5 2.11736 0.00013 0.00000 0.00000 0.00000 2.11736 A6 2.04252 0.00016 0.00000 -0.00049 -0.00049 2.04204 A7 2.06331 0.00037 0.00000 -0.00178 -0.00179 2.06152 A8 2.10187 0.00182 0.00000 0.00081 0.00079 2.10266 A9 2.10959 -0.00223 0.00000 0.00224 0.00222 2.11181 A10 2.05108 0.00008 0.00000 0.00086 0.00086 2.05194 A11 2.12104 -0.00072 0.00000 -0.00024 -0.00024 2.12080 A12 2.10415 0.00060 0.00000 -0.00091 -0.00091 2.10323 A13 2.12207 -0.00017 0.00000 0.00018 0.00017 2.12224 A14 2.04240 0.00009 0.00000 0.00018 0.00018 2.04259 A15 2.11853 0.00009 0.00000 -0.00035 -0.00034 2.11819 A16 2.10896 0.00001 0.00000 -0.00031 -0.00031 2.10865 A17 2.05339 0.00000 0.00000 0.00019 0.00019 2.05358 A18 2.12083 -0.00001 0.00000 0.00012 0.00012 2.12096 A19 2.12395 -0.00306 0.00000 0.00024 0.00024 2.12419 A20 1.67264 -0.00294 0.00000 -0.01174 -0.01165 1.66099 A21 2.13317 0.00040 0.00000 -0.00251 -0.00259 2.13058 A22 2.16193 -0.00034 0.00000 0.00640 0.00604 2.16797 A23 1.71817 0.00235 0.00000 0.02223 0.02223 1.74040 A24 1.44987 0.00025 0.00000 -0.03632 -0.03621 1.41366 A25 1.97783 0.00003 0.00000 0.00026 0.00028 1.97812 A26 2.14569 0.00004 0.00000 -0.00231 -0.00233 2.14337 A27 2.12538 0.00005 0.00000 -0.00077 -0.00079 2.12459 A28 1.94704 -0.00001 0.00000 -0.00097 -0.00099 1.94604 A29 2.24234 0.00005 0.00000 0.00149 0.00149 2.24383 D1 -0.02143 -0.00014 0.00000 0.00513 0.00513 -0.01630 D2 3.13218 -0.00004 0.00000 0.00207 0.00206 3.13424 D3 3.12263 -0.00010 0.00000 0.00536 0.00535 3.12798 D4 -0.00695 0.00000 0.00000 0.00229 0.00229 -0.00466 D5 -0.00415 -0.00010 0.00000 -0.00395 -0.00395 -0.00810 D6 3.13841 0.00006 0.00000 -0.00449 -0.00449 3.13392 D7 3.13507 -0.00013 0.00000 -0.00417 -0.00417 3.13091 D8 -0.00555 0.00002 0.00000 -0.00471 -0.00471 -0.01026 D9 0.02962 0.00033 0.00000 0.00000 0.00000 0.02962 D10 3.03336 -0.00018 0.00000 0.01049 0.01048 3.04384 D11 -3.12349 0.00024 0.00000 0.00294 0.00294 -3.12055 D12 -0.11975 -0.00027 0.00000 0.01343 0.01342 -0.10633 D13 -0.01296 -0.00029 0.00000 -0.00614 -0.00614 -0.01909 D14 3.00316 -0.00062 0.00000 -0.00883 -0.00883 2.99433 D15 -3.01606 -0.00011 0.00000 -0.01656 -0.01656 -3.03262 D16 0.00006 -0.00044 0.00000 -0.01925 -0.01925 -0.01920 D17 -1.91279 -0.00159 0.00000 -0.02136 -0.02141 -1.93420 D18 -0.10077 -0.00062 0.00000 -0.00303 -0.00304 -0.10382 D19 2.87712 0.00008 0.00000 0.02991 0.02994 2.90707 D20 1.08726 -0.00190 0.00000 -0.01091 -0.01094 1.07632 D21 2.89928 -0.00093 0.00000 0.00742 0.00742 2.90670 D22 -0.40601 -0.00023 0.00000 0.04036 0.04041 -0.36560 D23 -0.01152 0.00007 0.00000 0.00750 0.00750 -0.00401 D24 -3.13303 -0.00005 0.00000 0.00661 0.00661 -3.12642 D25 -3.02891 0.00049 0.00000 0.01012 0.01012 -3.01879 D26 0.13276 0.00038 0.00000 0.00923 0.00923 0.14199 D27 0.50595 0.00016 0.00000 0.00570 0.00570 0.51165 D28 -3.04764 0.00037 0.00000 -0.00678 -0.00677 -3.05442 D29 -2.76489 -0.00022 0.00000 0.00305 0.00305 -2.76183 D30 -0.03530 -0.00001 0.00000 -0.00942 -0.00942 -0.04472 D31 0.02071 0.00013 0.00000 -0.00256 -0.00256 0.01815 D32 -3.12189 -0.00003 0.00000 -0.00199 -0.00199 -3.12388 D33 3.14135 0.00025 0.00000 -0.00162 -0.00162 3.13973 D34 -0.00125 0.00009 0.00000 -0.00106 -0.00106 -0.00230 D35 -1.02467 0.00055 0.00000 0.04075 0.04048 -0.98419 D36 3.09692 0.00034 0.00000 0.04131 0.04120 3.13813 D37 1.13077 0.00045 0.00000 0.04660 0.04698 1.17775 D38 -1.78514 0.00018 0.00000 -0.05597 -0.05597 -1.84110 Item Value Threshold Converged? Maximum Force 0.003063 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.113291 0.001800 NO RMS Displacement 0.021910 0.001200 NO Predicted change in Energy=-3.434278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.006666 0.382896 -0.558138 2 6 0 -2.094479 1.255285 -0.067511 3 6 0 -0.858438 0.799657 0.559595 4 6 0 -0.604009 -0.636297 0.614872 5 6 0 -1.620330 -1.524655 0.057766 6 6 0 -2.762435 -1.042382 -0.487931 7 1 0 -3.934850 0.719063 -1.015039 8 1 0 -2.256692 2.332697 -0.116994 9 1 0 -1.428174 -2.595281 0.116717 10 1 0 -3.527719 -1.707377 -0.888786 11 8 0 1.493940 1.127836 -0.511430 12 8 0 3.217326 -0.796219 -0.241945 13 6 0 0.098588 1.700994 0.944351 14 6 0 0.605876 -1.135503 1.031291 15 1 0 1.242034 -0.618388 1.743360 16 1 0 0.826427 -2.195278 0.998596 17 1 0 0.019251 2.757104 0.715853 18 1 0 0.933117 1.463768 1.593453 19 16 0 1.956636 -0.245516 -0.627580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354202 0.000000 3 C 2.457214 1.458992 0.000000 4 C 2.861375 2.503044 1.459367 0.000000 5 C 2.437215 2.822867 2.496945 1.460293 0.000000 6 C 1.447755 2.429443 2.848793 2.457617 1.354539 7 H 1.087793 2.138296 3.456917 3.948178 3.397379 8 H 2.135133 1.090677 2.182452 3.475904 3.913394 9 H 3.437529 3.912130 3.470784 2.182894 1.089330 10 H 2.179464 3.392055 3.938030 3.457785 2.137166 11 O 4.562080 3.618019 2.605471 2.963463 4.130178 12 O 6.342584 5.696874 4.449847 3.919479 4.901363 13 C 3.692893 2.456026 1.369798 2.462748 3.761053 14 C 4.228744 3.770298 2.472156 1.373475 2.460728 15 H 4.934665 4.233465 2.797166 2.163720 3.443207 16 H 4.874731 4.644854 3.464265 2.150306 2.705830 17 H 4.051677 2.708685 2.150896 3.451640 4.631928 18 H 4.617307 3.459567 2.172459 2.780405 4.220082 19 S 5.003408 4.356331 3.228996 2.872855 3.860127 6 7 8 9 10 6 C 0.000000 7 H 2.180617 0.000000 8 H 3.432860 2.495298 0.000000 9 H 2.134794 4.306875 5.002602 0.000000 10 H 1.090212 2.463597 4.305039 2.491485 0.000000 11 O 4.777774 5.467401 3.959105 4.774403 5.779090 12 O 5.989879 7.351692 6.306394 4.994591 6.836976 13 C 4.214617 4.590427 2.659482 4.634000 5.303535 14 C 3.696244 5.314609 4.641256 2.665475 4.593510 15 H 4.603716 6.016450 4.940739 3.699200 5.555594 16 H 4.052019 5.934465 5.590413 2.453760 4.770623 17 H 4.860346 4.773312 2.460421 5.576919 5.923466 18 H 4.926464 5.572784 3.722304 4.922634 6.009719 19 S 4.787914 5.982486 4.965885 4.187160 5.681849 11 12 13 14 15 11 O 0.000000 12 O 2.597051 0.000000 13 C 2.096382 4.167721 0.000000 14 C 2.879471 2.925050 2.882814 0.000000 15 H 2.863012 2.806214 2.706551 1.085885 0.000000 16 H 3.710639 3.035244 3.964043 1.082976 1.792759 17 H 2.517031 4.875569 1.083454 3.949179 3.734290 18 H 2.204066 3.700519 1.083535 2.679425 2.110279 19 S 1.453848 1.428751 3.116442 2.316999 2.504206 16 17 18 19 16 H 0.000000 17 H 5.025691 0.000000 18 H 3.708620 1.810539 0.000000 19 S 2.779099 3.817591 2.983661 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.009069 0.253366 -0.596788 2 6 0 -2.137243 1.189456 -0.152360 3 6 0 -0.889460 0.822108 0.508512 4 6 0 -0.577791 -0.596573 0.649789 5 6 0 -1.552426 -1.556728 0.139258 6 6 0 -2.708153 -1.154210 -0.441302 7 1 0 -3.945954 0.524075 -1.078718 8 1 0 -2.342356 2.254609 -0.266168 9 1 0 -1.317753 -2.613338 0.262314 10 1 0 -3.442372 -1.872187 -0.807350 11 8 0 1.457212 1.182812 -0.564570 12 8 0 3.254372 -0.650251 -0.171164 13 6 0 0.026943 1.782710 0.845846 14 6 0 0.647494 -1.020777 1.102735 15 1 0 1.255893 -0.437371 1.787305 16 1 0 0.910918 -2.070765 1.133854 17 1 0 -0.092910 2.819529 0.555130 18 1 0 0.864546 1.618109 1.513211 19 16 0 1.975971 -0.174954 -0.596740 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0120165 0.6929350 0.5931521 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 337.4421701576 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.009278 0.000120 -0.003086 Ang= 1.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.365593967831E-02 A.U. after 16 cycles NFock= 15 Conv=0.36D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013459 0.000108986 -0.000042596 2 6 -0.000020333 -0.000013208 -0.000024101 3 6 -0.000438936 -0.000169422 0.000665317 4 6 0.000301467 0.000095929 -0.000179503 5 6 -0.000143211 -0.000045148 0.000008004 6 6 0.000055257 -0.000086307 0.000056437 7 1 -0.000022538 -0.000005397 0.000067329 8 1 -0.000016485 -0.000003496 0.000022587 9 1 0.000024776 0.000006953 -0.000049892 10 1 0.000000166 -0.000000288 -0.000000361 11 8 -0.000394395 0.000668037 0.000269424 12 8 -0.000008849 -0.000043961 0.000200599 13 6 0.000864009 -0.000337828 -0.001378239 14 6 -0.000810980 -0.000354083 0.000894392 15 1 -0.000076824 -0.000006223 0.000258266 16 1 -0.000057225 -0.000162673 0.000005751 17 1 -0.000000154 0.000180602 0.000114088 18 1 -0.000310791 0.000039923 0.000567993 19 16 0.001068506 0.000127605 -0.001455494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455494 RMS 0.000413836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004109741 RMS 0.000850380 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.18077 0.00614 0.00889 0.01012 0.01199 Eigenvalues --- 0.01534 0.01908 0.02262 0.02312 0.02549 Eigenvalues --- 0.02728 0.02801 0.03044 0.03274 0.04947 Eigenvalues --- 0.05248 0.06706 0.07469 0.07802 0.08892 Eigenvalues --- 0.10205 0.10795 0.10953 0.11161 0.11250 Eigenvalues --- 0.11981 0.14394 0.14978 0.15204 0.16596 Eigenvalues --- 0.20422 0.21380 0.25789 0.26274 0.26382 Eigenvalues --- 0.26557 0.27394 0.27444 0.27930 0.28090 Eigenvalues --- 0.30704 0.40508 0.41698 0.43035 0.45774 Eigenvalues --- 0.49838 0.60547 0.62433 0.65355 0.70220 Eigenvalues --- 0.83707 Eigenvectors required to have negative eigenvalues: R13 R14 D27 A19 R9 1 0.63562 -0.29035 -0.24795 0.22307 -0.21181 D29 R7 A23 D20 A29 1 -0.19759 -0.17137 -0.17071 0.16881 0.16067 RFO step: Lambda0=7.467078625D-05 Lambda=-2.20579263D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01143002 RMS(Int)= 0.00007476 Iteration 2 RMS(Cart)= 0.00007658 RMS(Int)= 0.00003569 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55907 -0.00011 0.00000 0.00016 0.00016 2.55923 R2 2.73586 -0.00010 0.00000 0.00019 0.00019 2.73605 R3 2.05563 -0.00001 0.00000 -0.00027 -0.00027 2.05536 R4 2.75709 0.00012 0.00000 -0.00098 -0.00098 2.75612 R5 2.06108 0.00000 0.00000 -0.00008 -0.00008 2.06100 R6 2.75780 0.00055 0.00000 -0.00080 -0.00080 2.75701 R7 2.58854 0.00080 0.00000 0.00233 0.00233 2.59087 R8 2.75955 0.00016 0.00000 0.00123 0.00123 2.76078 R9 2.59549 -0.00029 0.00000 -0.00240 -0.00240 2.59309 R10 2.55971 -0.00014 0.00000 -0.00035 -0.00035 2.55936 R11 2.05853 -0.00001 0.00000 -0.00016 -0.00016 2.05837 R12 2.06020 0.00000 0.00000 -0.00009 -0.00009 2.06012 R13 3.96159 0.00092 0.00000 -0.04434 -0.04434 3.91725 R14 2.74738 0.00036 0.00000 0.00108 0.00108 2.74845 R15 2.69995 0.00006 0.00000 -0.00143 -0.00143 2.69852 R16 2.04743 0.00015 0.00000 0.00085 0.00085 2.04828 R17 2.04758 0.00009 0.00000 0.00085 0.00085 2.04844 R18 2.05203 0.00012 0.00000 -0.00138 -0.00138 2.05065 R19 2.04653 0.00015 0.00000 -0.00064 -0.00064 2.04589 A1 2.09787 -0.00003 0.00000 -0.00039 -0.00039 2.09747 A2 2.12687 0.00002 0.00000 0.00026 0.00026 2.12713 A3 2.05845 0.00002 0.00000 0.00014 0.00014 2.05858 A4 2.12376 0.00027 0.00000 -0.00005 -0.00005 2.12371 A5 2.11736 -0.00014 0.00000 -0.00015 -0.00015 2.11721 A6 2.04204 -0.00013 0.00000 0.00018 0.00018 2.04222 A7 2.06152 -0.00026 0.00000 0.00109 0.00108 2.06260 A8 2.10266 -0.00141 0.00000 0.00043 0.00042 2.10308 A9 2.11181 0.00171 0.00000 -0.00207 -0.00208 2.10973 A10 2.05194 -0.00016 0.00000 -0.00097 -0.00098 2.05096 A11 2.12080 0.00090 0.00000 0.00154 0.00154 2.12234 A12 2.10323 -0.00068 0.00000 -0.00006 -0.00007 2.10316 A13 2.12224 0.00021 0.00000 0.00018 0.00018 2.12242 A14 2.04259 -0.00010 0.00000 -0.00039 -0.00039 2.04220 A15 2.11819 -0.00011 0.00000 0.00020 0.00020 2.11839 A16 2.10865 -0.00002 0.00000 0.00014 0.00013 2.10878 A17 2.05358 0.00001 0.00000 -0.00018 -0.00018 2.05340 A18 2.12096 0.00001 0.00000 0.00004 0.00005 2.12100 A19 2.12419 0.00411 0.00000 0.00373 0.00373 2.12792 A20 1.66099 0.00360 0.00000 0.01136 0.01140 1.67239 A21 2.13058 -0.00027 0.00000 0.00049 0.00043 2.13101 A22 2.16797 0.00006 0.00000 -0.00282 -0.00303 2.16494 A23 1.74040 -0.00269 0.00000 -0.01164 -0.01164 1.72876 A24 1.41366 0.00015 0.00000 0.02225 0.02229 1.43595 A25 1.97812 0.00004 0.00000 -0.00049 -0.00053 1.97759 A26 2.14337 -0.00007 0.00000 0.00281 0.00277 2.14614 A27 2.12459 -0.00010 0.00000 0.00120 0.00116 2.12576 A28 1.94604 0.00007 0.00000 0.00158 0.00154 1.94758 A29 2.24383 -0.00006 0.00000 0.00227 0.00227 2.24609 D1 -0.01630 0.00013 0.00000 -0.00347 -0.00348 -0.01978 D2 3.13424 0.00000 0.00000 -0.00132 -0.00132 3.13292 D3 3.12798 0.00009 0.00000 -0.00402 -0.00402 3.12396 D4 -0.00466 -0.00004 0.00000 -0.00186 -0.00186 -0.00652 D5 -0.00810 0.00015 0.00000 0.00247 0.00247 -0.00563 D6 3.13392 -0.00005 0.00000 0.00267 0.00267 3.13659 D7 3.13091 0.00019 0.00000 0.00300 0.00299 3.13390 D8 -0.01026 -0.00001 0.00000 0.00319 0.00319 -0.00707 D9 0.02962 -0.00040 0.00000 0.00036 0.00036 0.02998 D10 3.04384 0.00008 0.00000 -0.00474 -0.00475 3.03910 D11 -3.12055 -0.00029 0.00000 -0.00171 -0.00171 -3.12226 D12 -0.10633 0.00020 0.00000 -0.00681 -0.00682 -0.11315 D13 -0.01909 0.00040 0.00000 0.00365 0.00365 -0.01544 D14 2.99433 0.00091 0.00000 0.00806 0.00806 3.00239 D15 -3.03262 0.00015 0.00000 0.00859 0.00859 -3.02403 D16 -0.01920 0.00066 0.00000 0.01299 0.01299 -0.00620 D17 -1.93420 0.00196 0.00000 0.01026 0.01025 -1.92395 D18 -0.10382 0.00106 0.00000 0.00396 0.00396 -0.09986 D19 2.90707 -0.00065 0.00000 -0.02430 -0.02428 2.88279 D20 1.07632 0.00231 0.00000 0.00525 0.00524 1.08155 D21 2.90670 0.00141 0.00000 -0.00105 -0.00105 2.90565 D22 -0.36560 -0.00030 0.00000 -0.02931 -0.02929 -0.39489 D23 -0.00401 -0.00013 0.00000 -0.00476 -0.00476 -0.00877 D24 -3.12642 0.00004 0.00000 -0.00420 -0.00420 -3.13062 D25 -3.01879 -0.00076 0.00000 -0.00924 -0.00924 -3.02803 D26 0.14199 -0.00060 0.00000 -0.00868 -0.00868 0.13331 D27 0.51165 -0.00008 0.00000 -0.01084 -0.01085 0.50080 D28 -3.05442 -0.00033 0.00000 0.00588 0.00589 -3.04853 D29 -2.76183 0.00050 0.00000 -0.00637 -0.00638 -2.76821 D30 -0.04472 0.00024 0.00000 0.01036 0.01036 -0.03436 D31 0.01815 -0.00015 0.00000 0.00176 0.00176 0.01992 D32 -3.12388 0.00006 0.00000 0.00156 0.00156 -3.12232 D33 3.13973 -0.00032 0.00000 0.00117 0.00117 3.14090 D34 -0.00230 -0.00011 0.00000 0.00097 0.00097 -0.00133 D35 -0.98419 0.00019 0.00000 -0.01069 -0.01083 -0.99503 D36 3.13813 0.00011 0.00000 -0.01162 -0.01164 3.12648 D37 1.17775 -0.00022 0.00000 -0.01497 -0.01480 1.16296 D38 -1.84110 0.00041 0.00000 0.02395 0.02395 -1.81715 Item Value Threshold Converged? Maximum Force 0.004110 0.000450 NO RMS Force 0.000850 0.000300 NO Maximum Displacement 0.051095 0.001800 NO RMS Displacement 0.011413 0.001200 NO Predicted change in Energy=-7.358010D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008023 0.383486 -0.555799 2 6 0 -2.091595 1.253724 -0.069042 3 6 0 -0.856483 0.795130 0.556528 4 6 0 -0.605812 -0.640926 0.615073 5 6 0 -1.624591 -1.527105 0.057284 6 6 0 -2.766476 -1.042382 -0.486237 7 1 0 -3.937465 0.721569 -1.008374 8 1 0 -2.250959 2.331492 -0.119105 9 1 0 -1.433923 -2.597988 0.114783 10 1 0 -3.533767 -1.705607 -0.886062 11 8 0 1.486640 1.139961 -0.513090 12 8 0 3.226724 -0.769181 -0.233014 13 6 0 0.108256 1.693726 0.932732 14 6 0 0.598501 -1.143928 1.038821 15 1 0 1.238381 -0.626655 1.746316 16 1 0 0.818324 -2.203433 1.003677 17 1 0 0.033262 2.749943 0.701150 18 1 0 0.930755 1.457907 1.598249 19 16 0 1.967651 -0.227330 -0.633390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354285 0.000000 3 C 2.456796 1.458475 0.000000 4 C 2.861988 2.503051 1.458944 0.000000 5 C 2.437234 2.822598 2.496399 1.460942 0.000000 6 C 1.447854 2.429325 2.848137 2.458154 1.354354 7 H 1.087652 2.138403 3.456412 3.948656 3.397285 8 H 2.135083 1.090636 2.182075 3.475743 3.913083 9 H 3.437536 3.911779 3.470133 2.183152 1.089243 10 H 2.179401 3.391905 3.937334 3.458305 2.136989 11 O 4.558077 3.607476 2.598694 2.970297 4.137430 12 O 6.348613 5.692412 4.443312 3.927344 4.918737 13 C 3.693731 2.456929 1.371031 2.461991 3.760707 14 C 4.228808 3.769975 2.471746 1.372204 2.460158 15 H 4.934781 4.233213 2.797413 2.163553 3.443871 16 H 4.874940 4.644383 3.463567 2.149559 2.705718 17 H 4.053327 2.710514 2.152640 3.451640 4.632082 18 H 4.616088 3.457766 2.172250 2.780786 4.220741 19 S 5.013626 4.357694 3.230644 2.890058 3.882093 6 7 8 9 10 6 C 0.000000 7 H 2.180679 0.000000 8 H 3.432720 2.495387 0.000000 9 H 2.134675 4.306816 5.002202 0.000000 10 H 1.090166 2.463557 4.304880 2.491462 0.000000 11 O 4.780412 5.462716 3.942665 4.784995 5.782806 12 O 6.004765 7.358608 6.295407 5.018677 6.856209 13 C 4.214718 4.591388 2.660639 4.633160 5.303566 14 C 3.695834 5.314703 4.640987 2.664373 4.593071 15 H 4.603912 6.016262 4.940235 3.699900 5.555803 16 H 4.051997 5.934771 5.589873 2.453248 4.770707 17 H 4.861086 4.775296 2.462841 5.576453 5.924092 18 H 4.926057 5.571018 3.719644 4.923683 6.009290 19 S 4.806030 5.992614 4.960719 4.213133 5.702170 11 12 13 14 15 11 O 0.000000 12 O 2.598300 0.000000 13 C 2.072920 4.141222 0.000000 14 C 2.900580 2.943731 2.881644 0.000000 15 H 2.878798 2.809193 2.706154 1.085158 0.000000 16 H 3.731690 3.063800 3.961954 1.082639 1.792816 17 H 2.485704 4.843046 1.083904 3.949145 3.734447 18 H 2.206320 3.685772 1.083987 2.681957 2.112334 19 S 1.454418 1.427994 3.098475 2.347554 2.520773 16 17 18 19 16 H 0.000000 17 H 5.024318 0.000000 18 H 3.711005 1.810977 0.000000 19 S 2.811747 3.793022 2.982514 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010065 0.275754 -0.592144 2 6 0 -2.127773 1.199215 -0.141734 3 6 0 -0.883614 0.813737 0.514486 4 6 0 -0.585402 -0.608441 0.644862 5 6 0 -1.568812 -1.554738 0.123538 6 6 0 -2.721412 -1.136029 -0.451328 7 1 0 -3.946242 0.559711 -1.067463 8 1 0 -2.322779 2.267248 -0.245489 9 1 0 -1.342818 -2.614474 0.234612 10 1 0 -3.462388 -1.843555 -0.823920 11 8 0 1.456100 1.185670 -0.553510 12 8 0 3.256725 -0.647417 -0.167892 13 6 0 0.046998 1.761782 0.853447 14 6 0 0.631275 -1.049088 1.101448 15 1 0 1.247060 -0.476659 1.787525 16 1 0 0.886855 -2.100969 1.119651 17 1 0 -0.061338 2.802362 0.570063 18 1 0 0.870954 1.586608 1.535677 19 16 0 1.983808 -0.168716 -0.603431 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0139775 0.6908500 0.5919956 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 337.3500854204 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005535 0.000212 0.002033 Ang= -0.68 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372833928901E-02 A.U. after 14 cycles NFock= 13 Conv=0.99D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003999 -0.000042405 -0.000011148 2 6 0.000040738 0.000017267 0.000005313 3 6 -0.000033664 -0.000019914 0.000157165 4 6 -0.000077825 0.000042292 -0.000130445 5 6 0.000041692 -0.000012926 0.000025178 6 6 -0.000039137 0.000032694 -0.000002086 7 1 -0.000008591 0.000000364 0.000011912 8 1 -0.000004426 -0.000000703 0.000007424 9 1 0.000009088 -0.000001295 -0.000017670 10 1 0.000003653 0.000000635 -0.000005477 11 8 -0.000144009 0.000163533 0.000228293 12 8 -0.000039296 -0.000009714 0.000060758 13 6 0.000248976 0.000045342 -0.000281478 14 6 0.000227141 0.000062573 -0.000010071 15 1 -0.000006769 -0.000016807 -0.000026660 16 1 0.000034191 0.000040111 -0.000057458 17 1 -0.000010639 -0.000044338 -0.000048291 18 1 -0.000102424 -0.000038133 0.000064997 19 16 -0.000134702 -0.000218578 0.000029745 ------------------------------------------------------------------- Cartesian Forces: Max 0.000281478 RMS 0.000089757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000754770 RMS 0.000173328 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.17653 0.00307 0.00860 0.00987 0.01183 Eigenvalues --- 0.01520 0.01838 0.02250 0.02314 0.02577 Eigenvalues --- 0.02750 0.02850 0.03044 0.03258 0.04980 Eigenvalues --- 0.05213 0.06687 0.07487 0.07856 0.08862 Eigenvalues --- 0.10210 0.10796 0.10953 0.11162 0.11250 Eigenvalues --- 0.12043 0.14404 0.14979 0.15205 0.16596 Eigenvalues --- 0.20555 0.21422 0.25791 0.26275 0.26381 Eigenvalues --- 0.26559 0.27394 0.27445 0.27935 0.28090 Eigenvalues --- 0.30667 0.40517 0.41698 0.43041 0.45798 Eigenvalues --- 0.49828 0.60572 0.62434 0.65392 0.70237 Eigenvalues --- 0.84060 Eigenvectors required to have negative eigenvalues: R13 R14 A19 D27 R9 1 0.66568 -0.28982 0.22234 -0.22180 -0.20652 D29 R7 A23 D20 A29 1 -0.17794 -0.17113 -0.16206 0.15851 0.15650 RFO step: Lambda0=4.997908437D-06 Lambda=-4.81166341D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00177856 RMS(Int)= 0.00000122 Iteration 2 RMS(Cart)= 0.00000180 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55923 0.00005 0.00000 -0.00018 -0.00018 2.55904 R2 2.73605 0.00002 0.00000 0.00022 0.00022 2.73627 R3 2.05536 0.00000 0.00000 0.00002 0.00002 2.05539 R4 2.75612 -0.00005 0.00000 0.00040 0.00040 2.75651 R5 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R6 2.75701 -0.00015 0.00000 0.00062 0.00062 2.75762 R7 2.59087 -0.00018 0.00000 -0.00077 -0.00077 2.59011 R8 2.76078 -0.00003 0.00000 0.00029 0.00029 2.76107 R9 2.59309 0.00016 0.00000 -0.00049 -0.00049 2.59260 R10 2.55936 0.00006 0.00000 -0.00016 -0.00016 2.55920 R11 2.05837 0.00000 0.00000 0.00002 0.00002 2.05839 R12 2.06012 0.00000 0.00000 -0.00001 -0.00001 2.06011 R13 3.91725 -0.00042 0.00000 0.00525 0.00525 3.92250 R14 2.74845 0.00015 0.00000 -0.00080 -0.00080 2.74765 R15 2.69852 -0.00001 0.00000 -0.00013 -0.00013 2.69839 R16 2.04828 -0.00003 0.00000 -0.00021 -0.00021 2.04808 R17 2.04844 -0.00003 0.00000 -0.00021 -0.00021 2.04823 R18 2.05065 -0.00003 0.00000 -0.00012 -0.00012 2.05053 R19 2.04589 -0.00003 0.00000 -0.00008 -0.00008 2.04581 A1 2.09747 0.00001 0.00000 0.00006 0.00006 2.09754 A2 2.12713 0.00000 0.00000 0.00005 0.00005 2.12717 A3 2.05858 0.00000 0.00000 -0.00011 -0.00011 2.05847 A4 2.12371 -0.00008 0.00000 0.00017 0.00016 2.12387 A5 2.11721 0.00004 0.00000 0.00001 0.00001 2.11722 A6 2.04222 0.00004 0.00000 -0.00018 -0.00018 2.04204 A7 2.06260 0.00009 0.00000 -0.00029 -0.00029 2.06231 A8 2.10308 0.00037 0.00000 -0.00018 -0.00018 2.10290 A9 2.10973 -0.00047 0.00000 0.00038 0.00038 2.11011 A10 2.05096 0.00003 0.00000 -0.00003 -0.00003 2.05094 A11 2.12234 -0.00022 0.00000 0.00035 0.00035 2.12269 A12 2.10316 0.00018 0.00000 -0.00029 -0.00029 2.10287 A13 2.12242 -0.00006 0.00000 0.00010 0.00010 2.12252 A14 2.04220 0.00003 0.00000 -0.00012 -0.00012 2.04208 A15 2.11839 0.00003 0.00000 0.00002 0.00002 2.11841 A16 2.10878 0.00001 0.00000 -0.00002 -0.00002 2.10876 A17 2.05340 0.00000 0.00000 -0.00007 -0.00007 2.05334 A18 2.12100 0.00000 0.00000 0.00008 0.00008 2.12109 A19 2.12792 -0.00075 0.00000 0.00052 0.00052 2.12843 A20 1.67239 -0.00065 0.00000 -0.00010 -0.00010 1.67230 A21 2.13101 0.00015 0.00000 -0.00001 -0.00001 2.13100 A22 2.16494 -0.00018 0.00000 -0.00053 -0.00053 2.16441 A23 1.72876 0.00046 0.00000 -0.00078 -0.00078 1.72798 A24 1.43595 0.00009 0.00000 -0.00079 -0.00079 1.43516 A25 1.97759 0.00004 0.00000 0.00078 0.00078 1.97837 A26 2.14614 0.00001 0.00000 0.00036 0.00036 2.14650 A27 2.12576 0.00002 0.00000 0.00042 0.00042 2.12618 A28 1.94758 -0.00001 0.00000 0.00030 0.00030 1.94787 A29 2.24609 0.00000 0.00000 0.00051 0.00051 2.24661 D1 -0.01978 -0.00005 0.00000 -0.00077 -0.00077 -0.02055 D2 3.13292 -0.00001 0.00000 -0.00021 -0.00021 3.13271 D3 3.12396 -0.00004 0.00000 -0.00089 -0.00089 3.12307 D4 -0.00652 0.00000 0.00000 -0.00032 -0.00032 -0.00684 D5 -0.00563 -0.00002 0.00000 0.00070 0.00070 -0.00493 D6 3.13659 0.00002 0.00000 0.00091 0.00091 3.13750 D7 3.13390 -0.00003 0.00000 0.00081 0.00081 3.13471 D8 -0.00707 0.00001 0.00000 0.00102 0.00102 -0.00605 D9 0.02998 0.00009 0.00000 -0.00014 -0.00014 0.02984 D10 3.03910 -0.00006 0.00000 -0.00083 -0.00083 3.03827 D11 -3.12226 0.00005 0.00000 -0.00068 -0.00068 -3.12294 D12 -0.11315 -0.00009 0.00000 -0.00137 -0.00137 -0.11452 D13 -0.01544 -0.00006 0.00000 0.00109 0.00109 -0.01435 D14 3.00239 -0.00014 0.00000 0.00139 0.00139 3.00378 D15 -3.02403 0.00002 0.00000 0.00183 0.00183 -3.02220 D16 -0.00620 -0.00006 0.00000 0.00213 0.00213 -0.00407 D17 -1.92395 -0.00033 0.00000 -0.00141 -0.00141 -1.92537 D18 -0.09986 -0.00017 0.00000 -0.00243 -0.00243 -0.10229 D19 2.88279 0.00000 0.00000 -0.00038 -0.00038 2.88241 D20 1.08155 -0.00043 0.00000 -0.00218 -0.00218 1.07938 D21 2.90565 -0.00027 0.00000 -0.00319 -0.00319 2.90246 D22 -0.39489 -0.00010 0.00000 -0.00114 -0.00114 -0.39603 D23 -0.00877 0.00000 0.00000 -0.00119 -0.00119 -0.00996 D24 -3.13062 -0.00002 0.00000 -0.00136 -0.00136 -3.13197 D25 -3.02803 0.00011 0.00000 -0.00154 -0.00154 -3.02956 D26 0.13331 0.00008 0.00000 -0.00170 -0.00170 0.13161 D27 0.50080 0.00004 0.00000 -0.00278 -0.00278 0.49802 D28 -3.04853 0.00011 0.00000 0.00060 0.00060 -3.04793 D29 -2.76821 -0.00006 0.00000 -0.00246 -0.00246 -2.77067 D30 -0.03436 0.00002 0.00000 0.00093 0.00093 -0.03342 D31 0.01992 0.00004 0.00000 0.00032 0.00032 0.02023 D32 -3.12232 0.00000 0.00000 0.00010 0.00010 -3.12222 D33 3.14090 0.00007 0.00000 0.00048 0.00048 3.14139 D34 -0.00133 0.00002 0.00000 0.00027 0.00027 -0.00107 D35 -0.99503 0.00018 0.00000 0.00182 0.00182 -0.99321 D36 3.12648 0.00009 0.00000 0.00203 0.00203 3.12851 D37 1.16296 0.00007 0.00000 0.00126 0.00126 1.16422 D38 -1.81715 0.00015 0.00000 0.00088 0.00088 -1.81627 Item Value Threshold Converged? Maximum Force 0.000755 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.007152 0.001800 NO RMS Displacement 0.001779 0.001200 NO Predicted change in Energy= 9.319007D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008455 0.383539 -0.554874 2 6 0 -2.092455 1.253978 -0.067942 3 6 0 -0.856752 0.795915 0.557340 4 6 0 -0.605514 -0.640398 0.615311 5 6 0 -1.623606 -1.526726 0.056103 6 6 0 -2.765795 -1.042334 -0.486867 7 1 0 -3.938541 0.721269 -1.006419 8 1 0 -2.252608 2.331677 -0.117038 9 1 0 -1.431881 -2.597513 0.112044 10 1 0 -3.532521 -1.705641 -0.887625 11 8 0 1.488288 1.138263 -0.513764 12 8 0 3.225611 -0.772966 -0.231907 13 6 0 0.107450 1.694856 0.932616 14 6 0 0.598126 -1.143530 1.039972 15 1 0 1.238563 -0.625873 1.746586 16 1 0 0.818672 -2.202814 1.003970 17 1 0 0.032934 2.750483 0.698716 18 1 0 0.929891 1.459278 1.598109 19 16 0 1.967994 -0.229059 -0.633832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354188 0.000000 3 C 2.457010 1.458684 0.000000 4 C 2.862150 2.503295 1.459272 0.000000 5 C 2.437255 2.822680 2.496791 1.461097 0.000000 6 C 1.447972 2.429390 2.848503 2.458284 1.354270 7 H 1.087664 2.138353 3.456636 3.948824 3.397257 8 H 2.135005 1.090639 2.182147 3.475986 3.913170 9 H 3.437591 3.911871 3.470506 2.183223 1.089253 10 H 2.179459 3.391905 3.937695 3.458457 2.136958 11 O 4.559824 3.610244 2.600707 2.970262 4.136521 12 O 6.348653 5.693612 4.444096 3.925924 4.915894 13 C 3.693379 2.456638 1.370626 2.462196 3.760774 14 C 4.228818 3.770245 2.472054 1.371944 2.459864 15 H 4.934855 4.233442 2.797523 2.163473 3.444021 16 H 4.875051 4.644682 3.463943 2.149537 2.705600 17 H 4.052648 2.710086 2.152177 3.451470 4.631587 18 H 4.615531 3.457231 2.171485 2.780647 4.220705 19 S 5.014634 4.359688 3.232438 2.890070 3.880663 6 7 8 9 10 6 C 0.000000 7 H 2.180725 0.000000 8 H 3.432796 2.495352 0.000000 9 H 2.134620 4.306810 5.002298 0.000000 10 H 1.090161 2.463505 4.304872 2.491477 0.000000 11 O 4.780476 5.465076 3.946635 4.782786 5.782394 12 O 6.002875 7.359190 6.297848 5.013931 6.853627 13 C 4.214580 4.591054 2.660299 4.633283 5.303400 14 C 3.695598 5.314747 4.641381 2.663840 4.592803 15 H 4.603980 6.016330 4.940493 3.700049 5.555916 16 H 4.051878 5.934897 5.590262 2.452817 4.770555 17 H 4.860448 4.774705 2.462631 5.575924 5.923343 18 H 4.925778 5.570445 3.719020 4.923811 6.009052 19 S 4.805390 5.994089 4.963661 4.210114 5.700910 11 12 13 14 15 11 O 0.000000 12 O 2.598179 0.000000 13 C 2.075698 4.143571 0.000000 14 C 2.900528 2.942562 2.882486 0.000000 15 H 2.878146 2.807923 2.706981 1.085096 0.000000 16 H 3.730241 3.060263 3.962671 1.082599 1.792911 17 H 2.487452 4.844991 1.083795 3.949587 3.735152 18 H 2.207909 3.688116 1.083876 2.682573 2.113097 19 S 1.453996 1.427928 3.101102 2.348279 2.521096 16 17 18 19 16 H 0.000000 17 H 5.024512 0.000000 18 H 3.711643 1.811257 0.000000 19 S 2.810524 3.794446 2.984912 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010791 0.273282 -0.591701 2 6 0 -2.129739 1.198078 -0.141895 3 6 0 -0.884706 0.814764 0.514400 4 6 0 -0.584707 -0.607311 0.645464 5 6 0 -1.566586 -1.555091 0.123514 6 6 0 -2.719815 -1.138176 -0.451195 7 1 0 -3.947830 0.555705 -1.066263 8 1 0 -2.326446 2.265805 -0.245619 9 1 0 -1.338626 -2.614482 0.233962 10 1 0 -3.459597 -1.846763 -0.824127 11 8 0 1.456750 1.185279 -0.555172 12 8 0 3.256216 -0.648030 -0.166031 13 6 0 0.044547 1.764175 0.851628 14 6 0 0.631650 -1.046634 1.103393 15 1 0 1.247471 -0.472728 1.788104 16 1 0 0.888848 -2.098079 1.121655 17 1 0 -0.064147 2.803729 0.565056 18 1 0 0.868558 1.590532 1.534006 19 16 0 1.984308 -0.168765 -0.603675 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0131185 0.6907942 0.5919325 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 337.3353282174 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000541 0.000044 -0.000254 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372776450558E-02 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013369 -0.000050340 -0.000006920 2 6 0.000045964 0.000009989 0.000033427 3 6 -0.000129591 -0.000140584 -0.000033559 4 6 -0.000128542 0.000040680 -0.000044062 5 6 0.000044092 0.000006534 0.000022829 6 6 -0.000029855 0.000040234 -0.000010931 7 1 0.000000444 0.000000007 -0.000001454 8 1 -0.000000522 -0.000000293 0.000000986 9 1 0.000000769 -0.000000118 -0.000000732 10 1 0.000001282 0.000000254 -0.000001704 11 8 -0.000058404 0.000188393 0.000120404 12 8 -0.000003750 -0.000005523 0.000017558 13 6 0.000180497 0.000038540 -0.000136792 14 6 0.000157899 0.000040140 -0.000018582 15 1 -0.000010217 -0.000005586 0.000009299 16 1 0.000002657 0.000003239 -0.000000269 17 1 -0.000014033 0.000018886 0.000031741 18 1 0.000006094 -0.000006147 0.000019289 19 16 -0.000051417 -0.000178305 -0.000000528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188393 RMS 0.000064773 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 0.000290562 RMS 0.000067298 Search for a saddle point. Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.13017 0.00025 0.00508 0.00943 0.01151 Eigenvalues --- 0.01466 0.01953 0.02261 0.02333 0.02651 Eigenvalues --- 0.02748 0.02889 0.03045 0.03245 0.04870 Eigenvalues --- 0.05174 0.06693 0.07501 0.07758 0.08800 Eigenvalues --- 0.10210 0.10796 0.10953 0.11163 0.11251 Eigenvalues --- 0.12127 0.14400 0.14979 0.15198 0.16599 Eigenvalues --- 0.20098 0.21269 0.25791 0.26275 0.26375 Eigenvalues --- 0.26554 0.27395 0.27443 0.27928 0.28090 Eigenvalues --- 0.30615 0.40486 0.41709 0.43010 0.45789 Eigenvalues --- 0.49847 0.60575 0.62434 0.65387 0.70226 Eigenvalues --- 0.84050 Eigenvectors required to have negative eigenvalues: R13 R14 R9 A19 D20 1 -0.67683 0.28357 0.19703 -0.19391 -0.19124 D22 D27 R7 A29 R6 1 -0.18242 0.17154 0.16613 -0.16462 -0.15123 RFO step: Lambda0=1.322039174D-06 Lambda=-9.21957689D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02517133 RMS(Int)= 0.00058279 Iteration 2 RMS(Cart)= 0.00130132 RMS(Int)= 0.00001897 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00001895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55904 0.00004 0.00000 0.00060 0.00061 2.55965 R2 2.73627 -0.00001 0.00000 -0.00057 -0.00056 2.73571 R3 2.05539 0.00000 0.00000 0.00001 0.00001 2.05539 R4 2.75651 -0.00005 0.00000 -0.00099 -0.00099 2.75552 R5 2.06101 0.00000 0.00000 -0.00001 -0.00001 2.06100 R6 2.75762 -0.00011 0.00000 -0.00089 -0.00089 2.75673 R7 2.59011 0.00009 0.00000 0.00195 0.00195 2.59206 R8 2.76107 -0.00004 0.00000 -0.00054 -0.00054 2.76053 R9 2.59260 0.00012 0.00000 0.00006 0.00006 2.59266 R10 2.55920 0.00004 0.00000 0.00041 0.00041 2.55961 R11 2.05839 0.00000 0.00000 0.00003 0.00003 2.05842 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 3.92250 -0.00017 0.00000 0.01322 0.01322 3.93572 R14 2.74765 0.00015 0.00000 0.00377 0.00377 2.75143 R15 2.69839 0.00000 0.00000 -0.00071 -0.00071 2.69768 R16 2.04808 0.00001 0.00000 0.00107 0.00107 2.04915 R17 2.04823 0.00002 0.00000 0.00075 0.00075 2.04898 R18 2.05053 0.00000 0.00000 -0.00012 -0.00012 2.05041 R19 2.04581 0.00000 0.00000 0.00006 0.00006 2.04588 A1 2.09754 0.00000 0.00000 -0.00003 -0.00004 2.09750 A2 2.12717 0.00000 0.00000 -0.00013 -0.00013 2.12705 A3 2.05847 0.00000 0.00000 0.00016 0.00017 2.05864 A4 2.12387 -0.00003 0.00000 -0.00018 -0.00020 2.12368 A5 2.11722 0.00002 0.00000 -0.00028 -0.00028 2.11694 A6 2.04204 0.00002 0.00000 0.00042 0.00043 2.04247 A7 2.06231 0.00005 0.00000 0.00035 0.00029 2.06261 A8 2.10290 0.00015 0.00000 0.00023 0.00021 2.10311 A9 2.11011 -0.00020 0.00000 0.00105 0.00104 2.11115 A10 2.05094 0.00002 0.00000 0.00030 0.00026 2.05120 A11 2.12269 -0.00012 0.00000 -0.00022 -0.00021 2.12248 A12 2.10287 0.00010 0.00000 0.00043 0.00044 2.10331 A13 2.12252 -0.00003 0.00000 -0.00028 -0.00031 2.12221 A14 2.04208 0.00001 0.00000 0.00042 0.00043 2.04251 A15 2.11841 0.00001 0.00000 -0.00008 -0.00007 2.11835 A16 2.10876 0.00000 0.00000 -0.00008 -0.00010 2.10866 A17 2.05334 0.00000 0.00000 0.00017 0.00018 2.05352 A18 2.12109 0.00000 0.00000 -0.00009 -0.00008 2.12100 A19 2.12843 -0.00029 0.00000 0.00427 0.00427 2.13270 A20 1.67230 -0.00019 0.00000 0.01718 0.01718 1.68947 A21 2.13100 0.00007 0.00000 -0.00367 -0.00373 2.12727 A22 2.16441 -0.00006 0.00000 0.00280 0.00284 2.16725 A23 1.72798 0.00016 0.00000 0.00593 0.00594 1.73391 A24 1.43516 0.00001 0.00000 -0.02121 -0.02120 1.41396 A25 1.97837 0.00000 0.00000 0.00042 0.00043 1.97879 A26 2.14650 -0.00001 0.00000 -0.00041 -0.00042 2.14608 A27 2.12618 0.00000 0.00000 0.00153 0.00152 2.12769 A28 1.94787 0.00000 0.00000 0.00224 0.00222 1.95009 A29 2.24661 0.00000 0.00000 0.00205 0.00205 2.24865 D1 -0.02055 -0.00001 0.00000 -0.00685 -0.00685 -0.02740 D2 3.13271 -0.00001 0.00000 -0.00295 -0.00295 3.12976 D3 3.12307 0.00000 0.00000 -0.00866 -0.00866 3.11441 D4 -0.00684 0.00000 0.00000 -0.00476 -0.00476 -0.01160 D5 -0.00493 0.00000 0.00000 0.01005 0.01005 0.00512 D6 3.13750 0.00001 0.00000 0.01271 0.01271 -3.13298 D7 3.13471 -0.00001 0.00000 0.01179 0.01179 -3.13669 D8 -0.00605 0.00000 0.00000 0.01445 0.01445 0.00840 D9 0.02984 0.00002 0.00000 -0.00762 -0.00762 0.02223 D10 3.03827 -0.00002 0.00000 0.00617 0.00617 3.04444 D11 -3.12294 0.00001 0.00000 -0.01136 -0.01136 -3.13431 D12 -0.11452 -0.00002 0.00000 0.00243 0.00242 -0.11210 D13 -0.01435 -0.00001 0.00000 0.01852 0.01852 0.00417 D14 3.00378 -0.00003 0.00000 0.02319 0.02319 3.02696 D15 -3.02220 0.00000 0.00000 0.00474 0.00473 -3.01747 D16 -0.00407 -0.00002 0.00000 0.00940 0.00940 0.00532 D17 -1.92537 -0.00011 0.00000 -0.03311 -0.03310 -1.95847 D18 -0.10229 -0.00002 0.00000 -0.01533 -0.01534 -0.11763 D19 2.88241 0.00001 0.00000 -0.01910 -0.01910 2.86331 D20 1.07938 -0.00013 0.00000 -0.01899 -0.01899 1.06039 D21 2.90246 -0.00004 0.00000 -0.00122 -0.00122 2.90123 D22 -0.39603 -0.00001 0.00000 -0.00499 -0.00498 -0.40101 D23 -0.00996 0.00000 0.00000 -0.01599 -0.01599 -0.02596 D24 -3.13197 -0.00001 0.00000 -0.01950 -0.01950 3.13171 D25 -3.02956 0.00003 0.00000 -0.02056 -0.02056 -3.05012 D26 0.13161 0.00003 0.00000 -0.02406 -0.02406 0.10755 D27 0.49802 0.00002 0.00000 -0.01999 -0.01999 0.47803 D28 -3.04793 0.00001 0.00000 -0.00909 -0.00909 -3.05702 D29 -2.77067 0.00000 0.00000 -0.01520 -0.01520 -2.78587 D30 -0.03342 -0.00001 0.00000 -0.00430 -0.00430 -0.03772 D31 0.02023 0.00001 0.00000 0.00180 0.00180 0.02203 D32 -3.12222 0.00000 0.00000 -0.00096 -0.00096 -3.12319 D33 3.14139 0.00002 0.00000 0.00546 0.00546 -3.13633 D34 -0.00107 0.00000 0.00000 0.00270 0.00270 0.00163 D35 -0.99321 0.00009 0.00000 0.07713 0.07723 -0.91598 D36 3.12851 0.00003 0.00000 0.07513 0.07506 -3.07961 D37 1.16422 0.00005 0.00000 0.07763 0.07759 1.24181 D38 -1.81627 0.00004 0.00000 -0.07327 -0.07327 -1.88955 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.118408 0.001800 NO RMS Displacement 0.024818 0.001200 NO Predicted change in Energy=-4.195462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.014085 0.380084 -0.548698 2 6 0 -2.098817 1.253833 -0.065440 3 6 0 -0.857590 0.799943 0.550656 4 6 0 -0.603812 -0.635284 0.612433 5 6 0 -1.614162 -1.524554 0.044670 6 6 0 -2.760679 -1.044161 -0.493251 7 1 0 -3.952034 0.714368 -0.986336 8 1 0 -2.266122 2.330721 -0.107880 9 1 0 -1.412053 -2.594087 0.086639 10 1 0 -3.521504 -1.709784 -0.901354 11 8 0 1.534415 1.144258 -0.476609 12 8 0 3.209178 -0.835624 -0.276563 13 6 0 0.102797 1.703267 0.928946 14 6 0 0.595058 -1.135184 1.054173 15 1 0 1.232306 -0.607075 1.755820 16 1 0 0.817143 -2.194514 1.029898 17 1 0 0.023247 2.757850 0.689425 18 1 0 0.921497 1.475628 1.602417 19 16 0 1.964617 -0.237280 -0.638445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354509 0.000000 3 C 2.456691 1.458161 0.000000 4 C 2.861575 2.502661 1.458799 0.000000 5 C 2.437112 2.822490 2.496339 1.460809 0.000000 6 C 1.447674 2.429374 2.848194 2.458006 1.354488 7 H 1.087667 2.138571 3.456190 3.948191 3.397261 8 H 2.135124 1.090633 2.181952 3.475530 3.912987 9 H 3.437419 3.911682 3.470184 2.183259 1.089270 10 H 2.179309 3.392023 3.937448 3.458183 2.137106 11 O 4.612810 3.658065 2.625931 2.987440 4.160268 12 O 6.346732 5.708345 4.460714 3.920375 4.882870 13 C 3.694483 2.457213 1.371657 2.463392 3.761479 14 C 4.229792 3.770662 2.471524 1.371978 2.459951 15 H 4.931240 4.228043 2.792810 2.163206 3.445604 16 H 4.878404 4.646900 3.464271 2.150486 2.707539 17 H 4.051186 2.708328 2.151403 3.451447 4.629882 18 H 4.616960 3.457345 2.174374 2.786142 4.225782 19 S 5.017636 4.366148 3.233365 2.884429 3.864115 6 7 8 9 10 6 C 0.000000 7 H 2.180569 0.000000 8 H 3.432626 2.495312 0.000000 9 H 2.134792 4.306814 5.002100 0.000000 10 H 1.090163 2.463552 4.304795 2.491566 0.000000 11 O 4.820507 5.526821 3.998467 4.793135 5.821364 12 O 5.977427 7.361331 6.327172 4.957810 6.815907 13 C 4.215507 4.592155 2.660918 4.633735 5.304194 14 C 3.696455 5.316066 4.642113 2.663271 4.593509 15 H 4.603618 6.011906 4.933865 3.704999 5.556550 16 H 4.055134 5.939010 5.592746 2.453306 4.773736 17 H 4.858421 4.773558 2.461574 5.573748 5.920776 18 H 4.929461 5.570679 3.717152 4.930073 6.012984 19 S 4.795891 6.002784 4.977478 4.181170 5.686380 11 12 13 14 15 11 O 0.000000 12 O 2.600919 0.000000 13 C 2.082692 4.189132 0.000000 14 C 2.901989 2.948596 2.883540 0.000000 15 H 2.853450 2.844440 2.701332 1.085031 0.000000 16 H 3.732484 3.045530 3.963985 1.082632 1.794237 17 H 2.499389 4.898607 1.084363 3.951673 3.731186 18 H 2.192675 3.755787 1.084275 2.687652 2.111347 19 S 1.455992 1.427552 3.112686 2.355181 2.530915 16 17 18 19 16 H 0.000000 17 H 5.027137 0.000000 18 H 3.715994 1.812319 0.000000 19 S 2.816172 3.808276 3.007260 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.018270 0.246990 -0.594998 2 6 0 -2.145079 1.186718 -0.160093 3 6 0 -0.893840 0.824518 0.495228 4 6 0 -0.582689 -0.592181 0.650935 5 6 0 -1.549241 -1.556677 0.131811 6 6 0 -2.707862 -1.159175 -0.446312 7 1 0 -3.963763 0.513785 -1.061779 8 1 0 -2.355501 2.250907 -0.272806 9 1 0 -1.304341 -2.612124 0.243906 10 1 0 -3.436099 -1.880223 -0.818087 11 8 0 1.494234 1.201487 -0.529717 12 8 0 3.245589 -0.690814 -0.188053 13 6 0 0.024474 1.788938 0.823913 14 6 0 0.630173 -1.013075 1.134811 15 1 0 1.237046 -0.415623 1.807158 16 1 0 0.895405 -2.061727 1.180334 17 1 0 -0.095022 2.822005 0.516769 18 1 0 0.843688 1.638521 1.518114 19 16 0 1.982126 -0.168579 -0.598951 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9990507 0.6906059 0.5903370 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 337.0695740856 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.006102 0.000740 -0.001182 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.363029928138E-02 A.U. after 16 cycles NFock= 15 Conv=0.82D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135329 0.000597515 0.000233857 2 6 -0.000475084 -0.000091097 -0.000585269 3 6 0.001560973 0.001670241 0.000871859 4 6 0.001159081 -0.000798438 0.000842041 5 6 -0.000434356 -0.000128821 -0.000446359 6 6 0.000400053 -0.000441558 0.000021023 7 1 0.000074761 0.000012203 -0.000146249 8 1 0.000017116 -0.000000101 -0.000049602 9 1 -0.000099683 -0.000010037 0.000201983 10 1 -0.000038896 -0.000011316 0.000084915 11 8 0.000116342 -0.002453629 -0.001223570 12 8 -0.000263176 0.000082279 -0.000024765 13 6 -0.001602679 -0.000577006 0.000487233 14 6 -0.000974176 0.000224909 -0.000557423 15 1 0.000021499 -0.000113747 -0.000137707 16 1 0.000029411 0.000129168 -0.000062601 17 1 0.000266655 -0.000244689 0.000078544 18 1 -0.000073367 -0.000219116 -0.000376956 19 16 0.000180197 0.002373240 0.000789045 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453629 RMS 0.000716512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002439422 RMS 0.000416017 Search for a saddle point. Step number 7 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.13229 0.00419 0.00668 0.00944 0.01151 Eigenvalues --- 0.01456 0.01952 0.02261 0.02325 0.02606 Eigenvalues --- 0.02735 0.02908 0.03044 0.03244 0.04857 Eigenvalues --- 0.05153 0.06684 0.07492 0.07767 0.08795 Eigenvalues --- 0.10210 0.10796 0.10952 0.11162 0.11251 Eigenvalues --- 0.11968 0.14396 0.14979 0.15199 0.16597 Eigenvalues --- 0.20088 0.21307 0.25792 0.26275 0.26375 Eigenvalues --- 0.26556 0.27396 0.27443 0.27930 0.28090 Eigenvalues --- 0.30605 0.40485 0.41708 0.43020 0.45797 Eigenvalues --- 0.49804 0.60534 0.62433 0.65348 0.70215 Eigenvalues --- 0.83817 Eigenvectors required to have negative eigenvalues: R13 R14 R9 A19 D27 1 0.68095 -0.28855 -0.19828 0.19481 -0.19168 R7 D20 D22 A29 D29 1 -0.17089 0.16926 0.16818 0.16792 -0.15832 RFO step: Lambda0=3.022630245D-05 Lambda=-2.15242911D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02260228 RMS(Int)= 0.00046845 Iteration 2 RMS(Cart)= 0.00108410 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00001584 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001584 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55965 -0.00038 0.00000 -0.00062 -0.00062 2.55903 R2 2.73571 0.00035 0.00000 0.00058 0.00059 2.73629 R3 2.05539 0.00000 0.00000 0.00000 0.00000 2.05539 R4 2.75552 0.00045 0.00000 0.00100 0.00100 2.75653 R5 2.06100 0.00000 0.00000 0.00002 0.00002 2.06101 R6 2.75673 0.00079 0.00000 0.00097 0.00096 2.75769 R7 2.59206 -0.00172 0.00000 -0.00203 -0.00203 2.59003 R8 2.76053 0.00036 0.00000 0.00055 0.00054 2.76107 R9 2.59266 -0.00114 0.00000 -0.00016 -0.00016 2.59250 R10 2.55961 -0.00034 0.00000 -0.00042 -0.00042 2.55919 R11 2.05842 0.00000 0.00000 -0.00003 -0.00003 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 3.93572 0.00033 0.00000 -0.01142 -0.01142 3.92429 R14 2.75143 -0.00244 0.00000 -0.00382 -0.00382 2.74760 R15 2.69768 -0.00027 0.00000 0.00059 0.00059 2.69827 R16 2.04915 -0.00027 0.00000 -0.00105 -0.00105 2.04810 R17 2.04898 -0.00024 0.00000 -0.00066 -0.00066 2.04832 R18 2.05041 -0.00013 0.00000 0.00009 0.00009 2.05050 R19 2.04588 -0.00012 0.00000 -0.00006 -0.00006 2.04582 A1 2.09750 0.00009 0.00000 0.00009 0.00007 2.09757 A2 2.12705 -0.00005 0.00000 0.00011 0.00011 2.12716 A3 2.05864 -0.00004 0.00000 -0.00020 -0.00019 2.05845 A4 2.12368 0.00012 0.00000 0.00022 0.00021 2.12388 A5 2.11694 -0.00007 0.00000 0.00026 0.00026 2.11720 A6 2.04247 -0.00005 0.00000 -0.00043 -0.00043 2.04204 A7 2.06261 -0.00025 0.00000 -0.00032 -0.00037 2.06224 A8 2.10311 -0.00051 0.00000 -0.00017 -0.00018 2.10293 A9 2.11115 0.00075 0.00000 -0.00089 -0.00090 2.11025 A10 2.05120 -0.00009 0.00000 -0.00015 -0.00018 2.05102 A11 2.12248 0.00038 0.00000 0.00002 0.00004 2.12252 A12 2.10331 -0.00030 0.00000 -0.00036 -0.00034 2.10297 A13 2.12221 0.00006 0.00000 0.00030 0.00026 2.12247 A14 2.04251 -0.00003 0.00000 -0.00043 -0.00042 2.04209 A15 2.11835 -0.00003 0.00000 0.00009 0.00010 2.11845 A16 2.10866 0.00007 0.00000 0.00012 0.00010 2.10876 A17 2.05352 -0.00003 0.00000 -0.00019 -0.00018 2.05333 A18 2.12100 -0.00004 0.00000 0.00008 0.00009 2.12109 A19 2.13270 0.00011 0.00000 -0.00401 -0.00401 2.12869 A20 1.68947 0.00017 0.00000 -0.01569 -0.01569 1.67378 A21 2.12727 -0.00013 0.00000 0.00375 0.00371 2.13097 A22 2.16725 0.00016 0.00000 -0.00273 -0.00269 2.16455 A23 1.73391 -0.00022 0.00000 -0.00489 -0.00488 1.72904 A24 1.41396 -0.00015 0.00000 0.01878 0.01879 1.43275 A25 1.97879 0.00000 0.00000 -0.00060 -0.00059 1.97820 A26 2.14608 0.00014 0.00000 0.00050 0.00048 2.14656 A27 2.12769 -0.00002 0.00000 -0.00140 -0.00141 2.12628 A28 1.95009 -0.00007 0.00000 -0.00216 -0.00217 1.94793 A29 2.24865 0.00006 0.00000 -0.00162 -0.00162 2.24703 D1 -0.02740 0.00004 0.00000 0.00671 0.00671 -0.02070 D2 3.12976 0.00002 0.00000 0.00286 0.00286 3.13262 D3 3.11441 0.00006 0.00000 0.00853 0.00853 3.12294 D4 -0.01160 0.00004 0.00000 0.00468 0.00468 -0.00693 D5 0.00512 -0.00008 0.00000 -0.00983 -0.00983 -0.00471 D6 -3.13298 -0.00008 0.00000 -0.01239 -0.01239 3.13781 D7 -3.13669 -0.00010 0.00000 -0.01158 -0.01158 3.13491 D8 0.00840 -0.00010 0.00000 -0.01414 -0.01414 -0.00574 D9 0.02223 0.00008 0.00000 0.00747 0.00747 0.02969 D10 3.04444 0.00003 0.00000 -0.00553 -0.00553 3.03891 D11 -3.13431 0.00010 0.00000 0.01117 0.01117 -3.12314 D12 -0.11210 0.00005 0.00000 -0.00183 -0.00183 -0.11393 D13 0.00417 -0.00016 0.00000 -0.01816 -0.01816 -0.01399 D14 3.02696 -0.00030 0.00000 -0.02277 -0.02277 3.00420 D15 -3.01747 -0.00002 0.00000 -0.00516 -0.00516 -3.02263 D16 0.00532 -0.00016 0.00000 -0.00976 -0.00976 -0.00444 D17 -1.95847 0.00020 0.00000 0.03115 0.03116 -1.92731 D18 -0.11763 0.00001 0.00000 0.01569 0.01568 -0.10195 D19 2.86331 0.00026 0.00000 0.01907 0.01907 2.88238 D20 1.06039 0.00008 0.00000 0.01783 0.01784 1.07823 D21 2.90123 -0.00011 0.00000 0.00237 0.00236 2.90359 D22 -0.40101 0.00013 0.00000 0.00575 0.00575 -0.39526 D23 -0.02596 0.00012 0.00000 0.01570 0.01570 -0.01026 D24 3.13171 0.00014 0.00000 0.01912 0.01912 -3.13235 D25 -3.05012 0.00021 0.00000 0.02022 0.02022 -3.02990 D26 0.10755 0.00023 0.00000 0.02364 0.02364 0.13119 D27 0.47803 0.00000 0.00000 0.01899 0.01898 0.49701 D28 -3.05702 0.00015 0.00000 0.00877 0.00877 -3.04824 D29 -2.78587 -0.00013 0.00000 0.01426 0.01426 -2.77161 D30 -0.03772 0.00002 0.00000 0.00404 0.00405 -0.03368 D31 0.02203 0.00000 0.00000 -0.00179 -0.00179 0.02024 D32 -3.12319 0.00000 0.00000 0.00087 0.00087 -3.12232 D33 -3.13633 -0.00002 0.00000 -0.00537 -0.00537 3.14149 D34 0.00163 -0.00002 0.00000 -0.00271 -0.00271 -0.00108 D35 -0.91598 -0.00070 0.00000 -0.06995 -0.06987 -0.98585 D36 -3.07961 -0.00055 0.00000 -0.06825 -0.06830 3.13527 D37 1.24181 -0.00056 0.00000 -0.07027 -0.07030 1.17151 D38 -1.88955 0.00012 0.00000 0.06605 0.06605 -1.82349 Item Value Threshold Converged? Maximum Force 0.002439 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.107304 0.001800 NO RMS Displacement 0.022893 0.001200 NO Predicted change in Energy=-9.525496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008435 0.383193 -0.555132 2 6 0 -2.092712 1.253926 -0.068220 3 6 0 -0.856916 0.796276 0.557198 4 6 0 -0.605451 -0.640023 0.615452 5 6 0 -1.623119 -1.526688 0.056010 6 6 0 -2.765348 -1.042622 -0.487152 7 1 0 -3.938636 0.720632 -1.006663 8 1 0 -2.253192 2.331574 -0.117398 9 1 0 -1.430999 -2.597409 0.111869 10 1 0 -3.531752 -1.706139 -0.888179 11 8 0 1.492350 1.139486 -0.510193 12 8 0 3.223523 -0.778841 -0.237156 13 6 0 0.106679 1.695531 0.933134 14 6 0 0.598126 -1.142662 1.040715 15 1 0 1.238537 -0.624301 1.746811 16 1 0 0.819035 -2.201895 1.005313 17 1 0 0.031492 2.751283 0.699945 18 1 0 0.929140 1.460235 1.598781 19 16 0 1.967081 -0.229154 -0.634634 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354182 0.000000 3 C 2.457021 1.458693 0.000000 4 C 2.862092 2.503277 1.459308 0.000000 5 C 2.437260 2.822723 2.496881 1.461096 0.000000 6 C 1.447985 2.429419 2.848565 2.458247 1.354264 7 H 1.087667 2.138344 3.456643 3.948767 3.397255 8 H 2.134993 1.090641 2.182157 3.475990 3.913215 9 H 3.437613 3.911915 3.470588 2.183229 1.089254 10 H 2.179469 3.391925 3.937758 3.458432 2.136954 11 O 4.564106 3.614015 2.603106 2.972287 4.139470 12 O 6.347341 5.694123 4.445444 3.925207 4.912755 13 C 3.693386 2.456633 1.370585 2.462288 3.760884 14 C 4.228741 3.770144 2.471926 1.371894 2.459889 15 H 4.934649 4.233119 2.797166 2.163449 3.444153 16 H 4.875161 4.644722 3.463906 2.149557 2.705772 17 H 4.052681 2.710055 2.152138 3.451636 4.631784 18 H 4.615611 3.457318 2.171574 2.780825 4.220887 19 S 5.013686 4.359159 3.232170 2.889541 3.879449 6 7 8 9 10 6 C 0.000000 7 H 2.180725 0.000000 8 H 3.432815 2.495325 0.000000 9 H 2.134637 4.306827 5.002343 0.000000 10 H 1.090162 2.463495 4.304874 2.491510 0.000000 11 O 4.784361 5.469692 3.950246 4.785113 5.786368 12 O 5.999888 7.357791 6.299479 5.009349 6.849632 13 C 4.214645 4.591058 2.660293 4.633386 5.303463 14 C 3.695584 5.314681 4.641289 2.663906 4.592824 15 H 4.603985 6.016110 4.940106 3.700353 5.556006 16 H 4.052057 5.935036 5.590295 2.453024 4.770790 17 H 4.860579 4.774722 2.462516 5.576129 5.923466 18 H 4.925917 5.570512 3.719105 4.923987 6.009198 19 S 4.804099 5.993162 4.963423 4.208663 5.699380 11 12 13 14 15 11 O 0.000000 12 O 2.598363 0.000000 13 C 2.076647 4.148110 0.000000 14 C 2.900543 2.942453 2.882436 0.000000 15 H 2.875661 2.810725 2.706436 1.085078 0.000000 16 H 3.730272 3.057838 3.962650 1.082602 1.792931 17 H 2.489263 4.850670 1.083809 3.949685 3.734629 18 H 2.206322 3.694364 1.083925 2.682552 2.112565 19 S 1.453970 1.427863 3.102161 2.348474 2.521546 16 17 18 19 16 H 0.000000 17 H 5.024684 0.000000 18 H 3.711539 1.811211 0.000000 19 S 2.810541 3.796131 2.986553 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010684 0.271165 -0.593045 2 6 0 -2.130482 1.197184 -0.144111 3 6 0 -0.885420 0.815649 0.513183 4 6 0 -0.584608 -0.606094 0.646366 5 6 0 -1.565451 -1.555281 0.125031 6 6 0 -2.718701 -1.139918 -0.450747 7 1 0 -3.947794 0.552298 -1.068238 8 1 0 -2.327954 2.264630 -0.249286 9 1 0 -1.336664 -2.614359 0.236766 10 1 0 -3.457710 -1.849502 -0.823317 11 8 0 1.460386 1.187101 -0.552359 12 8 0 3.254724 -0.652677 -0.168875 13 6 0 0.042671 1.766211 0.850201 14 6 0 0.631706 -1.043795 1.105814 15 1 0 1.246995 -0.468104 1.789475 16 1 0 0.889721 -2.095008 1.126043 17 1 0 -0.067070 2.805503 0.563024 18 1 0 0.866540 1.594058 1.533207 19 16 0 1.983679 -0.168477 -0.603372 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113019 0.6909095 0.5919015 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 337.3166283013 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005627 -0.000672 0.001120 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372770830057E-02 A.U. after 16 cycles NFock= 15 Conv=0.58D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005481 -0.000019282 -0.000004529 2 6 0.000019656 0.000009789 0.000002624 3 6 -0.000050680 -0.000043615 -0.000006807 4 6 -0.000036891 0.000013320 -0.000018548 5 6 0.000016134 0.000004489 0.000008525 6 6 -0.000010261 0.000014301 -0.000007799 7 1 0.000000651 -0.000000241 -0.000002547 8 1 -0.000000348 0.000000135 0.000002194 9 1 -0.000001330 -0.000000376 0.000002842 10 1 -0.000001216 0.000000382 0.000001874 11 8 -0.000077244 0.000063004 -0.000001210 12 8 0.000000906 -0.000006784 0.000016714 13 6 0.000068465 0.000028595 0.000001795 14 6 0.000048819 0.000004381 -0.000008340 15 1 0.000000466 0.000001239 0.000000880 16 1 0.000002576 -0.000000678 -0.000001119 17 1 0.000012388 -0.000001216 -0.000001065 18 1 -0.000007431 -0.000014631 0.000005247 19 16 0.000020822 -0.000052812 0.000009268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077244 RMS 0.000022972 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 0.000090982 RMS 0.000021046 Search for a saddle point. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12274 0.00267 0.00667 0.00942 0.01148 Eigenvalues --- 0.01417 0.01888 0.02257 0.02307 0.02575 Eigenvalues --- 0.02732 0.02874 0.03041 0.03248 0.04856 Eigenvalues --- 0.05162 0.06642 0.07506 0.07787 0.08801 Eigenvalues --- 0.10213 0.10796 0.10953 0.11164 0.11251 Eigenvalues --- 0.12215 0.14381 0.14978 0.15196 0.16597 Eigenvalues --- 0.20198 0.21285 0.25793 0.26275 0.26374 Eigenvalues --- 0.26555 0.27395 0.27443 0.27931 0.28090 Eigenvalues --- 0.30599 0.40493 0.41707 0.43018 0.45806 Eigenvalues --- 0.49848 0.60629 0.62435 0.65408 0.70236 Eigenvalues --- 0.84335 Eigenvectors required to have negative eigenvalues: R13 R14 A19 R9 D27 1 -0.70053 0.28248 -0.19736 0.19296 0.17746 A29 R7 D22 D20 R6 1 -0.16878 0.16566 -0.16370 -0.16017 -0.14942 RFO step: Lambda0=1.472679888D-07 Lambda=-3.04260391D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00073183 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000168 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55903 0.00001 0.00000 -0.00002 -0.00002 2.55901 R2 2.73629 -0.00001 0.00000 0.00003 0.00003 2.73633 R3 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R4 2.75653 -0.00001 0.00000 0.00005 0.00005 2.75658 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75769 -0.00003 0.00000 0.00015 0.00015 2.75784 R7 2.59003 0.00003 0.00000 -0.00009 -0.00009 2.58994 R8 2.76107 -0.00001 0.00000 0.00003 0.00003 2.76110 R9 2.59250 0.00004 0.00000 -0.00009 -0.00009 2.59241 R10 2.55919 0.00002 0.00000 -0.00001 -0.00001 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 3.92429 -0.00006 0.00000 0.00153 0.00153 3.92582 R14 2.74760 0.00006 0.00000 -0.00007 -0.00007 2.74753 R15 2.69827 0.00001 0.00000 0.00001 0.00001 2.69828 R16 2.04810 0.00000 0.00000 -0.00007 -0.00007 2.04803 R17 2.04832 0.00000 0.00000 -0.00003 -0.00003 2.04829 R18 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05050 R19 2.04582 0.00000 0.00000 -0.00002 -0.00002 2.04580 A1 2.09757 0.00000 0.00000 0.00002 0.00002 2.09759 A2 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A3 2.05845 0.00000 0.00000 -0.00002 -0.00002 2.05843 A4 2.12388 -0.00001 0.00000 -0.00001 -0.00001 2.12387 A5 2.11720 0.00001 0.00000 0.00004 0.00004 2.11725 A6 2.04204 0.00000 0.00000 -0.00003 -0.00003 2.04201 A7 2.06224 0.00002 0.00000 0.00001 0.00001 2.06225 A8 2.10293 0.00003 0.00000 0.00000 0.00000 2.10294 A9 2.11025 -0.00005 0.00000 -0.00005 -0.00005 2.11020 A10 2.05102 0.00000 0.00000 -0.00005 -0.00005 2.05097 A11 2.12252 -0.00003 0.00000 0.00001 0.00001 2.12253 A12 2.10297 0.00003 0.00000 0.00004 0.00004 2.10301 A13 2.12247 -0.00001 0.00000 0.00002 0.00002 2.12249 A14 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11845 A16 2.10876 0.00000 0.00000 0.00002 0.00002 2.10878 A17 2.05333 0.00000 0.00000 -0.00003 -0.00003 2.05331 A18 2.12109 0.00000 0.00000 0.00001 0.00001 2.12109 A19 2.12869 -0.00009 0.00000 -0.00040 -0.00040 2.12829 A20 1.67378 -0.00007 0.00000 -0.00069 -0.00069 1.67309 A21 2.13097 0.00002 0.00000 0.00023 0.00023 2.13121 A22 2.16455 -0.00002 0.00000 -0.00020 -0.00020 2.16435 A23 1.72904 0.00004 0.00000 -0.00029 -0.00029 1.72875 A24 1.43275 0.00001 0.00000 0.00020 0.00020 1.43295 A25 1.97820 0.00000 0.00000 0.00008 0.00008 1.97828 A26 2.14656 0.00000 0.00000 0.00007 0.00007 2.14663 A27 2.12628 0.00000 0.00000 0.00010 0.00010 2.12638 A28 1.94793 0.00000 0.00000 0.00004 0.00004 1.94797 A29 2.24703 0.00000 0.00000 -0.00007 -0.00007 2.24697 D1 -0.02070 0.00000 0.00000 0.00021 0.00021 -0.02049 D2 3.13262 0.00000 0.00000 0.00016 0.00016 3.13278 D3 3.12294 0.00000 0.00000 0.00018 0.00018 3.12312 D4 -0.00693 0.00000 0.00000 0.00014 0.00014 -0.00679 D5 -0.00471 0.00000 0.00000 -0.00010 -0.00010 -0.00481 D6 3.13781 0.00000 0.00000 -0.00018 -0.00018 3.13764 D7 3.13491 0.00000 0.00000 -0.00008 -0.00008 3.13484 D8 -0.00574 0.00000 0.00000 -0.00015 -0.00015 -0.00590 D9 0.02969 0.00001 0.00000 -0.00011 -0.00011 0.02958 D10 3.03891 -0.00001 0.00000 -0.00043 -0.00043 3.03848 D11 -3.12314 0.00001 0.00000 -0.00007 -0.00007 -3.12321 D12 -0.11393 -0.00001 0.00000 -0.00039 -0.00039 -0.11431 D13 -0.01399 -0.00001 0.00000 -0.00008 -0.00008 -0.01407 D14 3.00420 -0.00002 0.00000 -0.00001 -0.00001 3.00419 D15 -3.02263 0.00000 0.00000 0.00023 0.00023 -3.02239 D16 -0.00444 -0.00001 0.00000 0.00031 0.00031 -0.00413 D17 -1.92731 -0.00002 0.00000 0.00088 0.00088 -1.92643 D18 -0.10195 -0.00002 0.00000 0.00013 0.00013 -0.10182 D19 2.88238 0.00001 0.00000 0.00110 0.00110 2.88348 D20 1.07823 -0.00003 0.00000 0.00056 0.00056 1.07879 D21 2.90359 -0.00003 0.00000 -0.00020 -0.00020 2.90339 D22 -0.39526 0.00000 0.00000 0.00078 0.00078 -0.39448 D23 -0.01026 0.00000 0.00000 0.00018 0.00018 -0.01007 D24 -3.13235 0.00000 0.00000 0.00021 0.00021 -3.13215 D25 -3.02990 0.00002 0.00000 0.00011 0.00011 -3.02979 D26 0.13119 0.00001 0.00000 0.00013 0.00013 0.13132 D27 0.49701 0.00000 0.00000 -0.00072 -0.00072 0.49629 D28 -3.04824 0.00001 0.00000 -0.00006 -0.00006 -3.04831 D29 -2.77161 0.00000 0.00000 -0.00065 -0.00065 -2.77226 D30 -0.03368 0.00000 0.00000 0.00001 0.00001 -0.03367 D31 0.02024 0.00000 0.00000 -0.00010 -0.00010 0.02015 D32 -3.12232 0.00000 0.00000 -0.00002 -0.00002 -3.12234 D33 3.14149 0.00001 0.00000 -0.00012 -0.00012 3.14136 D34 -0.00108 0.00000 0.00000 -0.00004 -0.00004 -0.00112 D35 -0.98585 -0.00001 0.00000 -0.00259 -0.00259 -0.98844 D36 3.13527 -0.00001 0.00000 -0.00259 -0.00259 3.13268 D37 1.17151 -0.00002 0.00000 -0.00272 -0.00272 1.16879 D38 -1.82349 0.00003 0.00000 0.00300 0.00300 -1.82049 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003754 0.001800 NO RMS Displacement 0.000732 0.001200 YES Predicted change in Energy=-7.849643D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008366 0.383314 -0.555170 2 6 0 -2.092757 1.253986 -0.067961 3 6 0 -0.856992 0.796238 0.557513 4 6 0 -0.605512 -0.640144 0.615609 5 6 0 -1.623225 -1.526701 0.056039 6 6 0 -2.765338 -1.042531 -0.487253 7 1 0 -3.938463 0.720797 -1.006889 8 1 0 -2.253235 2.331641 -0.116935 9 1 0 -1.431221 -2.597442 0.111943 10 1 0 -3.531754 -1.705972 -0.888384 11 8 0 1.491196 1.138959 -0.512179 12 8 0 3.223912 -0.777364 -0.235521 13 6 0 0.106702 1.695377 0.933298 14 6 0 0.597986 -1.142829 1.040887 15 1 0 1.238695 -0.624315 1.746595 16 1 0 0.818963 -2.202037 1.005459 17 1 0 0.031830 2.751129 0.700190 18 1 0 0.929609 1.459588 1.598195 19 16 0 1.967370 -0.229291 -0.634935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457026 1.458720 0.000000 4 C 2.862149 2.503376 1.459387 0.000000 5 C 2.437283 2.822774 2.496925 1.461110 0.000000 6 C 1.448002 2.429437 2.848578 2.458266 1.354256 7 H 1.087670 2.138342 3.456661 3.948826 3.397262 8 H 2.135006 1.090639 2.182164 3.476078 3.913264 9 H 3.437635 3.911968 3.470639 2.183229 1.089255 10 H 2.179468 3.391925 3.937769 3.458450 2.136951 11 O 4.562774 3.613209 2.603015 2.972087 4.138627 12 O 6.347491 5.693981 4.445098 3.925269 4.913374 13 C 3.693331 2.456616 1.370537 2.462282 3.760853 14 C 4.228745 3.770193 2.471961 1.371846 2.459890 15 H 4.934670 4.233107 2.797104 2.163442 3.444251 16 H 4.875249 4.644829 3.463976 2.149563 2.705875 17 H 4.052810 2.710233 2.152199 3.451680 4.631843 18 H 4.615517 3.457317 2.171404 2.780458 4.220560 19 S 5.013940 4.359609 3.232748 2.890048 3.879830 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432845 2.495361 0.000000 9 H 2.134632 4.306827 5.002395 0.000000 10 H 1.090162 2.463466 4.304888 2.491508 0.000000 11 O 4.783054 5.468162 3.949617 4.784427 5.784911 12 O 6.000400 7.357928 6.299136 5.010357 6.850370 13 C 4.214585 4.591023 2.660287 4.633371 5.303401 14 C 3.695568 5.314683 4.641331 2.663929 4.592817 15 H 4.604049 6.016142 4.940041 3.700509 5.556104 16 H 4.052143 5.935116 5.590385 2.453170 4.770898 17 H 4.860662 4.774892 2.462760 5.576179 5.923551 18 H 4.925681 5.570494 3.719227 4.923612 6.008961 19 S 4.804341 5.993319 4.963890 4.209083 5.699578 11 12 13 14 15 11 O 0.000000 12 O 2.598295 0.000000 13 C 2.077457 4.146996 0.000000 14 C 2.901103 2.942494 2.882420 0.000000 15 H 2.876622 2.809501 2.706258 1.085076 0.000000 16 H 3.730600 3.058350 3.962619 1.082593 1.792948 17 H 2.489715 4.849248 1.083771 3.949622 3.734316 18 H 2.207230 3.691923 1.083910 2.682003 2.111921 19 S 1.453933 1.427870 3.102545 2.349072 2.521645 16 17 18 19 16 H 0.000000 17 H 5.024602 0.000000 18 H 3.710940 1.811215 0.000000 19 S 2.810953 3.796285 2.985989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010585 0.271609 -0.592906 2 6 0 -2.130438 1.197380 -0.143384 3 6 0 -0.885411 0.815464 0.513816 4 6 0 -0.584653 -0.606431 0.646366 5 6 0 -1.565606 -1.555291 0.124603 6 6 0 -2.718733 -1.139574 -0.451146 7 1 0 -3.947587 0.552988 -1.068174 8 1 0 -2.327856 2.264889 -0.247996 9 1 0 -1.336989 -2.614440 0.236026 10 1 0 -3.457802 -1.848923 -0.824045 11 8 0 1.459354 1.186504 -0.553935 12 8 0 3.255038 -0.651262 -0.167574 13 6 0 0.042843 1.765743 0.850987 14 6 0 0.631569 -1.044397 1.105659 15 1 0 1.247201 -0.468823 1.789106 16 1 0 0.889595 -2.095604 1.125507 17 1 0 -0.066536 2.805153 0.564242 18 1 0 0.867187 1.592805 1.533198 19 16 0 1.983984 -0.168562 -0.603735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113485 0.6908404 0.5919268 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 337.3147789894 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 -0.000005 -0.000007 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777617639E-02 A.U. after 14 cycles NFock= 13 Conv=0.23D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000466 -0.000002775 -0.000000248 2 6 0.000003141 -0.000002553 0.000005644 3 6 -0.000012533 -0.000004680 -0.000011615 4 6 -0.000005165 0.000006752 -0.000002439 5 6 0.000001045 0.000000482 0.000002690 6 6 -0.000000541 0.000002011 -0.000000738 7 1 0.000000700 0.000000114 -0.000000804 8 1 -0.000000013 -0.000000186 -0.000000448 9 1 -0.000000317 0.000000156 0.000000610 10 1 0.000000040 -0.000000047 0.000000352 11 8 -0.000004839 0.000006923 0.000004156 12 8 -0.000003840 0.000000511 0.000002007 13 6 0.000019547 -0.000011079 -0.000015427 14 6 0.000009727 0.000005054 0.000002513 15 1 -0.000002690 -0.000001650 0.000002646 16 1 0.000000067 0.000000780 -0.000001443 17 1 -0.000005753 0.000007423 0.000010601 18 1 0.000001040 0.000001718 0.000005051 19 16 0.000000850 -0.000008954 -0.000003108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019547 RMS 0.000005590 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 0.000021805 RMS 0.000005158 Search for a saddle point. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10990 0.00225 0.00582 0.00938 0.01143 Eigenvalues --- 0.01359 0.01911 0.02257 0.02294 0.02552 Eigenvalues --- 0.02729 0.02891 0.03039 0.03260 0.04828 Eigenvalues --- 0.05152 0.06600 0.07513 0.07783 0.08797 Eigenvalues --- 0.10214 0.10797 0.10953 0.11165 0.11251 Eigenvalues --- 0.12296 0.14359 0.14977 0.15192 0.16597 Eigenvalues --- 0.20179 0.21252 0.25793 0.26275 0.26372 Eigenvalues --- 0.26554 0.27396 0.27442 0.27931 0.28090 Eigenvalues --- 0.30570 0.40487 0.41709 0.43012 0.45815 Eigenvalues --- 0.49859 0.60680 0.62436 0.65432 0.70245 Eigenvalues --- 0.84597 Eigenvectors required to have negative eigenvalues: R13 R14 A19 R9 A29 1 -0.71701 0.27934 -0.19347 0.18751 -0.17227 D27 R7 D22 D20 R6 1 0.16453 0.16297 -0.16174 -0.15070 -0.14628 RFO step: Lambda0=4.334348901D-09 Lambda=-1.40143326D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00017426 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 -0.00001 0.00000 -0.00001 -0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 -0.00001 0.00000 0.00000 0.00000 2.75784 R7 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59241 0.00001 0.00000 -0.00001 -0.00001 2.59241 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 3.92582 -0.00001 0.00000 0.00012 0.00012 3.92594 R14 2.74753 0.00001 0.00000 -0.00002 -0.00002 2.74752 R15 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 R16 2.04803 0.00001 0.00000 0.00002 0.00002 2.04805 R17 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R18 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04581 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11724 A6 2.04201 0.00000 0.00000 0.00001 0.00001 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10294 0.00002 0.00000 0.00004 0.00004 2.10298 A9 2.11020 -0.00002 0.00000 -0.00003 -0.00003 2.11017 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 -0.00001 0.00000 -0.00001 -0.00001 2.12252 A12 2.10301 0.00001 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.12829 -0.00001 0.00000 -0.00003 -0.00003 2.12826 A20 1.67309 -0.00002 0.00000 -0.00002 -0.00002 1.67306 A21 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A22 2.16435 0.00000 0.00000 0.00003 0.00003 2.16438 A23 1.72875 0.00001 0.00000 0.00020 0.00020 1.72895 A24 1.43295 0.00001 0.00000 -0.00003 -0.00003 1.43292 A25 1.97828 0.00000 0.00000 -0.00006 -0.00006 1.97823 A26 2.14663 0.00000 0.00000 0.00001 0.00001 2.14663 A27 2.12638 0.00000 0.00000 -0.00002 -0.00002 2.12636 A28 1.94797 0.00000 0.00000 -0.00001 -0.00001 1.94796 A29 2.24697 0.00000 0.00000 0.00001 0.00001 2.24698 D1 -0.02049 0.00000 0.00000 0.00011 0.00011 -0.02038 D2 3.13278 0.00000 0.00000 0.00004 0.00004 3.13282 D3 3.12312 0.00000 0.00000 0.00012 0.00012 3.12324 D4 -0.00679 0.00000 0.00000 0.00005 0.00005 -0.00674 D5 -0.00481 0.00000 0.00000 -0.00010 -0.00010 -0.00492 D6 3.13764 0.00000 0.00000 -0.00014 -0.00014 3.13749 D7 3.13484 0.00000 0.00000 -0.00011 -0.00011 3.13473 D8 -0.00590 0.00000 0.00000 -0.00015 -0.00015 -0.00605 D9 0.02958 0.00000 0.00000 0.00002 0.00002 0.02960 D10 3.03848 0.00000 0.00000 0.00014 0.00014 3.03862 D11 -3.12321 0.00000 0.00000 0.00008 0.00008 -3.12313 D12 -0.11431 0.00000 0.00000 0.00021 0.00021 -0.11411 D13 -0.01407 0.00000 0.00000 -0.00015 -0.00015 -0.01422 D14 3.00419 0.00000 0.00000 -0.00009 -0.00009 3.00410 D15 -3.02239 0.00000 0.00000 -0.00028 -0.00028 -3.02267 D16 -0.00413 0.00000 0.00000 -0.00022 -0.00022 -0.00435 D17 -1.92643 0.00000 0.00000 0.00006 0.00006 -1.92637 D18 -0.10182 0.00001 0.00000 0.00029 0.00029 -0.10153 D19 2.88348 0.00000 0.00000 0.00011 0.00011 2.88360 D20 1.07879 0.00000 0.00000 0.00018 0.00018 1.07897 D21 2.90339 0.00001 0.00000 0.00042 0.00042 2.90381 D22 -0.39448 0.00000 0.00000 0.00024 0.00024 -0.39424 D23 -0.01007 0.00000 0.00000 0.00016 0.00016 -0.00991 D24 -3.13215 0.00000 0.00000 0.00019 0.00019 -3.13195 D25 -3.02979 0.00000 0.00000 0.00011 0.00011 -3.02968 D26 0.13132 0.00000 0.00000 0.00014 0.00014 0.13146 D27 0.49629 0.00000 0.00000 0.00017 0.00017 0.49645 D28 -3.04831 0.00000 0.00000 0.00010 0.00010 -3.04821 D29 -2.77226 0.00000 0.00000 0.00022 0.00022 -2.77204 D30 -0.03367 0.00000 0.00000 0.00016 0.00016 -0.03352 D31 0.02015 0.00000 0.00000 -0.00004 -0.00004 0.02011 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12233 D33 3.14136 0.00000 0.00000 -0.00007 -0.00007 3.14130 D34 -0.00112 0.00000 0.00000 -0.00003 -0.00003 -0.00115 D35 -0.98844 0.00001 0.00000 0.00002 0.00002 -0.98842 D36 3.13268 0.00000 0.00000 -0.00003 -0.00003 3.13265 D37 1.16879 0.00000 0.00000 0.00005 0.00005 1.16884 D38 -1.82049 0.00001 0.00000 -0.00002 -0.00002 -1.82051 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000812 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-4.839987D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,13) 2.0775 -DE/DX = 0.0 ! ! R14 R(11,19) 1.4539 -DE/DX = 0.0 ! ! R15 R(12,19) 1.4279 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0838 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1828 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8779 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6888 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.158 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.4893 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.9056 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5119 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.6122 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4937 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6099 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.002 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3784 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5297 -DE/DX = 0.0 ! ! A19 A(13,11,19) 121.942 -DE/DX = 0.0 ! ! A20 A(3,13,11) 95.861 -DE/DX = 0.0 ! ! A21 A(3,13,17) 122.1093 -DE/DX = 0.0 ! ! A22 A(3,13,18) 124.0084 -DE/DX = 0.0 ! ! A23 A(11,13,17) 99.0499 -DE/DX = 0.0 ! ! A24 A(11,13,18) 82.1021 -DE/DX = 0.0 ! ! A25 A(17,13,18) 113.3472 -DE/DX = 0.0 ! ! A26 A(4,14,15) 122.9926 -DE/DX = 0.0 ! ! A27 A(4,14,16) 121.8326 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.6104 -DE/DX = 0.0 ! ! A29 A(11,19,12) 128.7418 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1741 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4952 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9416 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.3891 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2758 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7734 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.613 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3378 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.695 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 174.092 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9468 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -6.5498 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8064 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 172.1276 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -173.1704 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) -0.2364 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) -110.3763 -DE/DX = 0.0 ! ! D18 D(2,3,13,17) -5.8341 -DE/DX = 0.0 ! ! D19 D(2,3,13,18) 165.2115 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) 61.8101 -DE/DX = 0.0 ! ! D21 D(4,3,13,17) 166.3523 -DE/DX = 0.0 ! ! D22 D(4,3,13,18) -22.6022 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5773 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4587 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.5942 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 7.5243 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 28.4351 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -174.6552 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -158.839 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -1.9292 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1542 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8968 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9869 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0642 -DE/DX = 0.0 ! ! D35 D(19,11,13,3) -56.6336 -DE/DX = 0.0 ! ! D36 D(19,11,13,17) 179.4893 -DE/DX = 0.0 ! ! D37 D(19,11,13,18) 66.9668 -DE/DX = 0.0 ! ! D38 D(13,11,19,12) -104.3064 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.008366 0.383314 -0.555170 2 6 0 -2.092757 1.253986 -0.067961 3 6 0 -0.856992 0.796238 0.557513 4 6 0 -0.605512 -0.640144 0.615609 5 6 0 -1.623225 -1.526701 0.056039 6 6 0 -2.765338 -1.042531 -0.487253 7 1 0 -3.938463 0.720797 -1.006889 8 1 0 -2.253235 2.331641 -0.116935 9 1 0 -1.431221 -2.597442 0.111943 10 1 0 -3.531754 -1.705972 -0.888384 11 8 0 1.491196 1.138959 -0.512179 12 8 0 3.223912 -0.777364 -0.235521 13 6 0 0.106702 1.695377 0.933298 14 6 0 0.597986 -1.142829 1.040887 15 1 0 1.238695 -0.624315 1.746595 16 1 0 0.818963 -2.202037 1.005459 17 1 0 0.031830 2.751129 0.700190 18 1 0 0.929609 1.459588 1.598195 19 16 0 1.967370 -0.229291 -0.634935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457026 1.458720 0.000000 4 C 2.862149 2.503376 1.459387 0.000000 5 C 2.437283 2.822774 2.496925 1.461110 0.000000 6 C 1.448002 2.429437 2.848578 2.458266 1.354256 7 H 1.087670 2.138342 3.456661 3.948826 3.397262 8 H 2.135006 1.090639 2.182164 3.476078 3.913264 9 H 3.437635 3.911968 3.470639 2.183229 1.089255 10 H 2.179468 3.391925 3.937769 3.458450 2.136951 11 O 4.562774 3.613209 2.603015 2.972087 4.138627 12 O 6.347491 5.693981 4.445098 3.925269 4.913374 13 C 3.693331 2.456616 1.370537 2.462282 3.760853 14 C 4.228745 3.770193 2.471961 1.371846 2.459890 15 H 4.934670 4.233107 2.797104 2.163442 3.444251 16 H 4.875249 4.644829 3.463976 2.149563 2.705875 17 H 4.052810 2.710233 2.152199 3.451680 4.631843 18 H 4.615517 3.457317 2.171404 2.780458 4.220560 19 S 5.013940 4.359609 3.232748 2.890048 3.879830 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432845 2.495361 0.000000 9 H 2.134632 4.306827 5.002395 0.000000 10 H 1.090162 2.463466 4.304888 2.491508 0.000000 11 O 4.783054 5.468162 3.949617 4.784427 5.784911 12 O 6.000400 7.357928 6.299136 5.010357 6.850370 13 C 4.214585 4.591023 2.660287 4.633371 5.303401 14 C 3.695568 5.314683 4.641331 2.663929 4.592817 15 H 4.604049 6.016142 4.940041 3.700509 5.556104 16 H 4.052143 5.935116 5.590385 2.453170 4.770898 17 H 4.860662 4.774892 2.462760 5.576179 5.923551 18 H 4.925681 5.570494 3.719227 4.923612 6.008961 19 S 4.804341 5.993319 4.963890 4.209083 5.699578 11 12 13 14 15 11 O 0.000000 12 O 2.598295 0.000000 13 C 2.077457 4.146996 0.000000 14 C 2.901103 2.942494 2.882420 0.000000 15 H 2.876622 2.809501 2.706258 1.085076 0.000000 16 H 3.730600 3.058350 3.962619 1.082593 1.792948 17 H 2.489715 4.849248 1.083771 3.949622 3.734316 18 H 2.207230 3.691923 1.083910 2.682003 2.111921 19 S 1.453933 1.427870 3.102545 2.349072 2.521645 16 17 18 19 16 H 0.000000 17 H 5.024602 0.000000 18 H 3.710940 1.811215 0.000000 19 S 2.810953 3.796285 2.985989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010585 0.271609 -0.592906 2 6 0 -2.130438 1.197380 -0.143384 3 6 0 -0.885411 0.815464 0.513816 4 6 0 -0.584653 -0.606431 0.646366 5 6 0 -1.565606 -1.555291 0.124603 6 6 0 -2.718733 -1.139574 -0.451146 7 1 0 -3.947587 0.552988 -1.068174 8 1 0 -2.327856 2.264889 -0.247996 9 1 0 -1.336989 -2.614440 0.236026 10 1 0 -3.457802 -1.848923 -0.824045 11 8 0 1.459354 1.186504 -0.553935 12 8 0 3.255038 -0.651262 -0.167574 13 6 0 0.042843 1.765743 0.850987 14 6 0 0.631569 -1.044397 1.105659 15 1 0 1.247201 -0.468823 1.789106 16 1 0 0.889595 -2.095604 1.125507 17 1 0 -0.066536 2.805153 0.564242 18 1 0 0.867187 1.592805 1.533198 19 16 0 1.983984 -0.168562 -0.603735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113485 0.6908404 0.5919268 ********************************************************************** 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28447 -0.16343 0.35598 0.19455 2 1PX 0.00475 0.10052 -0.04689 0.03777 0.05233 3 1PY -0.00079 -0.01982 0.01453 -0.06051 0.13275 4 1PZ 0.00206 0.05061 -0.02434 0.01930 0.02719 5 2 C 1S 0.01234 0.31331 -0.14640 0.12572 0.39193 6 1PX 0.00714 0.03504 0.00818 -0.14048 0.02507 7 1PY -0.00487 -0.10195 0.05336 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01298 9 3 C 1S 0.04702 0.38663 -0.09385 -0.29623 0.27741 10 1PX 0.02075 -0.01402 0.05370 -0.17128 -0.05059 11 1PY -0.01160 -0.05882 0.02785 -0.02853 0.20613 12 1PZ 0.00198 -0.02347 0.01598 -0.07350 -0.03553 13 4 C 1S 0.06748 0.38692 -0.10606 -0.27090 -0.31984 14 1PX 0.02935 -0.04238 0.05035 -0.15110 -0.04396 15 1PY 0.00787 0.04434 0.00587 -0.07191 0.19085 16 1PZ -0.00165 -0.03436 0.01766 -0.06424 -0.00616 17 5 C 1S 0.02044 0.31352 -0.15234 0.15302 -0.36894 18 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04618 19 1PY 0.00878 0.11233 -0.04612 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02226 21 6 C 1S 0.00815 0.29039 -0.16793 0.37552 -0.14887 22 1PX 0.00532 0.08266 -0.03734 0.01595 -0.09562 23 1PY 0.00230 0.06403 -0.03371 0.06206 0.10133 24 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04709 25 7 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07828 26 8 H 1S 0.00348 0.09744 -0.04402 0.02713 0.18068 27 9 H 1S 0.00777 0.09559 -0.04691 0.04019 -0.16972 28 10 H 1S 0.00148 0.08376 -0.05255 0.14490 -0.06083 29 11 O 1S 0.40302 0.17236 0.59205 0.15132 0.03339 30 1PX 0.10522 -0.01915 0.04834 0.06495 -0.01665 31 1PY -0.21446 -0.04579 -0.17577 -0.05216 0.01446 32 1PZ 0.01634 0.01603 -0.00723 -0.04665 0.01550 33 12 O 1S 0.47653 -0.24410 -0.49697 -0.03439 0.04954 34 1PX -0.23622 0.07415 0.13656 0.01029 -0.00386 35 1PY 0.11709 -0.02570 -0.02515 0.01212 0.00986 36 1PZ -0.06829 0.03243 0.05102 -0.00947 -0.00913 37 13 C 1S 0.03902 0.20251 0.00419 -0.35199 0.29782 38 1PX 0.00704 -0.05691 0.03670 0.04906 -0.08985 39 1PY -0.02376 -0.08028 0.00044 0.08843 -0.01651 40 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 41 14 C 1S 0.09247 0.17710 -0.02939 -0.29950 -0.30797 42 1PX 0.01508 -0.09345 0.01915 0.07318 0.10422 43 1PY 0.02790 0.04498 0.00929 -0.06395 0.01429 44 1PZ -0.02721 -0.03524 0.00459 0.01835 0.03989 45 15 H 1S 0.05520 0.06382 -0.00561 -0.13606 -0.09490 46 16 H 1S 0.03372 0.05443 -0.01883 -0.10068 -0.13834 47 17 H 1S 0.00919 0.06776 0.00091 -0.12346 0.14049 48 18 H 1S 0.03050 0.07831 0.01717 -0.15476 0.09022 49 19 S 1S 0.62414 -0.03481 0.04120 0.03669 -0.00784 50 1PX 0.15323 -0.15562 -0.28713 0.00747 0.03910 51 1PY 0.12469 0.09543 0.32011 0.08974 0.01915 52 1PZ 0.11729 -0.01004 -0.05769 -0.04703 -0.01499 53 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 54 1D+1 0.02965 -0.01633 -0.02716 0.00320 0.00484 55 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 56 1D+2 0.00545 -0.02480 -0.07262 -0.01774 0.00298 57 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71677 1 1 C 1S -0.25339 0.30967 0.09791 -0.16777 0.18873 2 1PX -0.03508 -0.12680 -0.06212 0.05787 -0.07496 3 1PY -0.20858 -0.13697 -0.22855 -0.06903 0.10495 4 1PZ -0.01928 -0.06664 -0.03097 0.02953 -0.03903 5 2 C 1S -0.29641 -0.17198 -0.28256 0.08110 -0.10916 6 1PX 0.14322 -0.15735 0.06829 0.15534 -0.19429 7 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 8 1PZ 0.07047 -0.08486 0.03767 0.08279 -0.10094 9 3 C 1S 0.10516 -0.20155 0.22714 0.13987 -0.15583 10 1PX 0.14443 0.18321 0.10339 -0.08940 0.12490 11 1PY 0.13546 0.11251 -0.28260 0.08296 -0.06002 12 1PZ 0.06293 0.08342 0.06120 -0.03755 0.06835 13 4 C 1S -0.15306 -0.16656 0.20027 -0.16262 0.13015 14 1PX -0.14890 0.23833 -0.02315 0.05168 -0.10685 15 1PY 0.04238 -0.03094 0.31807 0.09735 -0.10793 16 1PZ -0.06095 0.10572 0.00152 0.00068 -0.07646 17 5 C 1S 0.26836 -0.20910 -0.29715 -0.04863 0.12729 18 1PX -0.17806 -0.11896 -0.02564 -0.16422 0.19339 19 1PY -0.03351 -0.05228 0.20079 -0.04618 0.03841 20 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 21 6 C 1S 0.30817 0.26574 0.10561 0.14539 -0.19176 22 1PX 0.08558 -0.18384 -0.14761 -0.00133 0.05210 23 1PY -0.16065 0.08742 0.17028 -0.11662 0.12763 24 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 25 7 H 1S -0.12190 0.19838 0.04967 -0.12427 0.15278 26 8 H 1S -0.12273 -0.06708 -0.24895 0.04956 -0.06185 27 9 H 1S 0.11190 -0.08051 -0.25495 -0.02143 0.06552 28 10 H 1S 0.15553 0.17755 0.05646 0.11267 -0.16631 29 11 O 1S 0.05050 -0.04618 -0.03669 -0.41146 -0.30344 30 1PX -0.03125 -0.04680 0.00923 0.08626 0.05598 31 1PY 0.03600 0.02007 -0.03590 -0.24659 -0.16208 32 1PZ 0.03223 0.06667 -0.02040 -0.03960 0.01665 33 12 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 34 1PX 0.00663 -0.01564 0.00520 -0.19168 -0.15647 35 1PY 0.00847 -0.01254 0.00732 0.05160 0.06852 36 1PZ -0.00957 0.02528 -0.01154 -0.04635 -0.07749 37 13 C 1S 0.37823 0.26299 -0.15396 -0.11639 0.20961 38 1PX -0.01653 0.09878 -0.03094 -0.14314 0.11433 39 1PY 0.00057 0.04046 -0.18317 -0.06416 0.09306 40 1PZ -0.00079 0.05376 0.00332 -0.01969 0.09785 41 14 C 1S -0.32727 0.32719 -0.16772 0.10093 -0.24095 42 1PX 0.03948 0.09166 -0.07832 0.16433 -0.11443 43 1PY 0.00041 0.01057 0.15468 0.00906 0.03072 44 1PZ 0.01143 0.05288 -0.03179 0.01547 -0.11700 45 15 H 1S -0.12881 0.21035 -0.07592 0.10791 -0.17718 46 16 H 1S -0.14468 0.15788 -0.17706 0.06745 -0.15042 47 17 H 1S 0.17366 0.12867 -0.17567 -0.08341 0.13064 48 18 H 1S 0.16104 0.18874 -0.07483 -0.11662 0.17108 49 19 S 1S -0.03711 0.01419 0.00795 0.41393 0.31696 50 1PX 0.04397 -0.04526 0.00498 -0.07479 -0.00701 51 1PY 0.01865 -0.04693 0.01637 -0.03753 -0.00532 52 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 53 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 54 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 56 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 57 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S -0.04182 -0.02305 0.19246 0.01157 -0.01724 2 1PX 0.32493 0.00224 -0.13981 0.00307 -0.14042 3 1PY -0.04232 0.31659 0.03663 0.02903 0.02783 4 1PZ 0.16628 0.00452 -0.07111 0.09386 -0.02214 5 2 C 1S -0.00206 0.07564 -0.17456 -0.00556 0.01402 6 1PX -0.00478 -0.25132 0.03362 -0.08448 0.05734 7 1PY -0.27970 0.06210 -0.22374 -0.04682 0.00830 8 1PZ -0.00072 -0.12402 0.01629 0.08628 0.08611 9 3 C 1S -0.09592 -0.01550 0.21244 0.01717 0.06751 10 1PX -0.11849 0.18830 0.11580 -0.07686 -0.14032 11 1PY -0.14140 -0.20249 0.13188 0.00404 -0.14857 12 1PZ -0.05576 0.10838 0.04904 0.23940 0.02319 13 4 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03513 14 1PX -0.15025 0.07586 -0.14926 -0.06062 -0.17245 15 1PY 0.07303 0.27014 0.03600 0.01849 0.08694 16 1PZ -0.06407 0.05657 -0.06072 0.23562 0.05461 17 5 C 1S -0.00751 0.07970 0.17719 0.00423 0.00149 18 1PX -0.12527 -0.20476 0.06595 -0.09698 0.06558 19 1PY 0.25009 -0.18300 -0.20865 -0.02370 -0.07553 20 1PZ -0.05739 -0.09877 0.03372 0.08255 0.11037 21 6 C 1S -0.03270 -0.03113 -0.18268 -0.00424 -0.02843 22 1PX 0.27513 0.12697 0.10996 0.00959 -0.16902 23 1PY 0.18981 -0.27660 0.12774 -0.00339 -0.10032 24 1PZ 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-0.04048 44 1PZ 0.12397 0.06831 0.11834 0.26244 0.15587 45 15 H 1S 0.18725 0.13682 0.10474 0.11329 0.08602 46 16 H 1S 0.07758 -0.20235 0.17717 0.01973 0.04170 47 17 H 1S 0.06890 -0.22918 -0.17241 -0.00521 -0.01022 48 18 H 1S 0.18782 0.15700 -0.12320 0.08738 0.08496 49 19 S 1S -0.00360 -0.03349 -0.02015 -0.07740 -0.01230 50 1PX -0.01564 -0.05017 -0.02916 0.20605 0.31408 51 1PY -0.03579 0.00324 -0.01828 0.30814 -0.12388 52 1PZ 0.10654 0.12519 0.02458 -0.27356 0.02466 53 1D 0 0.01297 0.00984 0.00221 -0.01955 0.00900 54 1D+1 -0.00109 -0.00387 0.00299 -0.01030 0.02040 55 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00241 56 1D+2 0.00130 0.00340 -0.00631 -0.03316 0.04816 57 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51313 -0.49681 1 1 C 1S -0.02297 -0.03168 0.03747 0.05232 0.02150 2 1PX -0.17136 -0.28857 0.16328 -0.09456 -0.01681 3 1PY -0.10719 -0.03474 -0.10611 0.05681 -0.30623 4 1PZ -0.05839 -0.13633 0.06921 -0.07939 0.14961 5 2 C 1S 0.02203 -0.06572 -0.00339 -0.07176 0.04169 6 1PX 0.15983 -0.05985 -0.04454 0.07651 0.06096 7 1PY 0.09072 0.44763 -0.00642 -0.10648 0.13162 8 1PZ 0.11884 -0.02129 -0.03990 -0.00671 0.19125 9 3 C 1S 0.02507 -0.03890 -0.03186 -0.00670 -0.05852 10 1PX -0.20674 0.13897 0.14176 -0.08174 -0.13454 11 1PY -0.06150 0.03758 0.26100 -0.05185 0.17107 12 1PZ -0.04431 0.09127 0.04449 -0.11531 0.11269 13 4 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03619 14 1PX -0.19951 -0.19945 0.21622 0.09592 -0.00939 15 1PY -0.03162 -0.01128 -0.16550 0.11227 -0.15910 16 1PZ -0.06473 -0.05140 0.09512 0.05436 0.16816 17 5 C 1S 0.02207 0.06662 0.00118 0.05271 0.06196 18 1PX 0.19071 -0.11514 -0.05731 -0.08158 0.08315 19 1PY -0.00738 0.43537 -0.00568 -0.11338 -0.10035 20 1PZ 0.12516 -0.02580 -0.03868 -0.04606 0.21005 21 6 C 1S -0.02331 0.02695 0.03763 -0.05882 0.00800 22 1PX -0.20299 0.22865 0.12255 0.10156 -0.11271 23 1PY 0.01519 0.07471 0.17682 -0.02859 0.30329 24 1PZ -0.07566 0.13373 0.05222 0.03697 0.10513 25 7 H 1S 0.09389 0.19811 -0.12679 0.12679 -0.08604 26 8 H 1S 0.04873 0.29747 -0.00164 -0.11615 0.09889 27 9 H 1S 0.05575 -0.28768 -0.01042 0.08343 0.13060 28 10 H 1S 0.10239 -0.16877 -0.14377 -0.08172 -0.11742 29 11 O 1S -0.16455 0.02514 0.01464 -0.00388 0.05784 30 1PX 0.19831 0.01104 0.20879 0.02440 -0.17637 31 1PY -0.20183 0.03693 0.17315 0.03479 -0.02623 32 1PZ 0.33172 -0.03091 0.28034 -0.05412 -0.05890 33 12 O 1S 0.08891 -0.02424 -0.14031 -0.00531 0.01098 34 1PX 0.13372 -0.03734 -0.13289 -0.00402 -0.10339 35 1PY 0.13587 0.01138 0.36538 0.06522 -0.26205 36 1PZ 0.40531 0.00887 0.15476 0.07313 -0.04531 37 13 C 1S -0.02898 -0.02075 -0.01277 -0.02964 -0.03302 38 1PX 0.12100 -0.11886 -0.16011 -0.17486 0.02594 39 1PY 0.07113 -0.04011 -0.19329 0.42926 -0.11908 40 1PZ 0.10512 -0.05703 -0.09979 -0.26530 0.13861 41 14 C 1S -0.04931 0.01753 0.00554 0.03640 -0.03573 42 1PX 0.14353 0.15049 -0.23128 0.02181 -0.04189 43 1PY 0.00271 0.00560 0.08245 0.42859 0.35504 44 1PZ 0.06611 0.12164 -0.08426 0.12046 0.14599 45 15 H 1S 0.08130 0.12169 -0.09430 0.22143 0.17232 46 16 H 1S -0.00233 0.02401 -0.09945 -0.26702 -0.26895 47 17 H 1S 0.00422 -0.01011 -0.11656 0.35522 -0.13446 48 18 H 1S 0.11013 -0.09512 -0.11410 -0.27052 0.09130 49 19 S 1S -0.08460 -0.01277 -0.09968 -0.00941 0.04062 50 1PX -0.06161 0.02728 0.21434 0.00944 -0.10209 51 1PY 0.22068 -0.00733 0.14112 0.03343 -0.15835 52 1PZ 0.34477 0.01216 0.26331 0.04894 -0.03993 53 1D 0 0.02519 0.00338 0.01995 0.01325 -0.00744 54 1D+1 0.00740 0.00589 0.02288 0.00837 -0.00144 55 1D-1 0.03561 -0.00643 0.02980 -0.00828 -0.01528 56 1D+2 -0.04120 0.00034 0.02528 0.00631 -0.00607 57 1D-2 0.03920 0.00124 0.06338 0.01593 -0.05732 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45780 -0.44367 -0.43622 -0.42762 1 1 C 1S -0.00073 -0.02942 0.00119 0.01654 -0.00456 2 1PX -0.11174 0.29577 0.13528 0.05919 -0.06692 3 1PY 0.17379 0.04822 -0.01358 -0.28569 0.03159 4 1PZ 0.30566 0.09933 -0.15157 0.10399 -0.00094 5 2 C 1S -0.03161 -0.00257 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0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.801853 Mulliken charges: 1 1 C -0.221140 2 C -0.069782 3 C -0.142555 4 C 0.204514 5 C -0.259792 6 C -0.055105 7 H 0.154486 8 H 0.143321 9 H 0.160586 10 H 0.141273 11 O -0.638804 12 O -0.633170 13 C -0.089160 14 C -0.543455 15 H 0.178579 16 H 0.176692 17 H 0.147774 18 H 0.147593 19 S 1.198147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066654 2 C 0.073539 3 C -0.142555 4 C 0.204514 5 C -0.099207 6 C 0.086168 11 O -0.638804 12 O -0.633170 13 C 0.206206 14 C -0.188185 19 S 1.198147 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8202 Y= 0.5584 Z= -0.3804 Tot= 2.9000 N-N= 3.373147789894D+02 E-N=-6.031463429791D+02 KE=-3.430470055617D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903628 2 O -1.101674 -1.079822 3 O -1.080568 -0.893089 4 O -1.018447 -1.014050 5 O -0.992435 -1.003335 6 O -0.905684 -0.908853 7 O -0.848904 -0.859791 8 O -0.775895 -0.777237 9 O -0.747680 -0.660446 10 O -0.716775 -0.679376 11 O -0.636857 -0.621370 12 O -0.613532 -0.578996 13 O -0.593757 -0.609628 14 O -0.561408 -0.453675 15 O -0.544898 -0.420801 16 O -0.540174 -0.425703 17 O -0.531517 -0.525534 18 O -0.518626 -0.427120 19 O -0.513126 -0.530809 20 O -0.496814 -0.469515 21 O -0.481653 -0.445773 22 O -0.457805 -0.442637 23 O -0.443672 -0.332502 24 O -0.436215 -0.436618 25 O -0.427618 -0.277555 26 O -0.401414 -0.384030 27 O -0.380388 -0.366201 28 O -0.343877 -0.288712 29 O -0.312834 -0.335546 30 V -0.038821 -0.289047 31 V -0.013123 -0.177991 32 V 0.022816 -0.163580 33 V 0.030635 -0.238956 34 V 0.040734 -0.195672 35 V 0.088663 -0.205874 36 V 0.100918 -0.068878 37 V 0.138645 -0.214488 38 V 0.140113 -0.210252 39 V 0.156066 -0.225797 40 V 0.165490 -0.197080 41 V 0.179587 -0.216205 42 V 0.185505 -0.207822 43 V 0.189863 -0.214368 44 V 0.203149 -0.217396 45 V 0.205693 -0.239008 46 V 0.209843 -0.244555 47 V 0.210880 -0.255912 48 V 0.212360 -0.238423 49 V 0.219696 -0.221975 50 V 0.221229 -0.212581 51 V 0.222687 -0.224490 52 V 0.234454 -0.256051 53 V 0.279218 -0.063809 54 V 0.288620 -0.119637 55 V 0.294514 -0.095717 56 V 0.299859 -0.102748 57 V 0.331065 -0.035812 Total kinetic energy from orbitals=-3.430470055617D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FTS|RPM6|ZDO|C8H8O2S1|RWZ15|15-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine pop=full gfprint||Title Card Required||0,1|C,-3.0083659506, 0.3833140109,-0.5551697123|C,-2.0927565007,1.2539857514,-0.067961007|C ,-0.8569917705,0.7962379517,0.5575126308|C,-0.6055118612,-0.6401440179 ,0.6156088491|C,-1.6232248109,-1.5267009272,0.056038786|C,-2.765338301 1,-1.0425314681,-0.4872533225|H,-3.9384626591,0.7207974287,-1.00688939 52|H,-2.2532350882,2.331641191,-0.1169353593|H,-1.4312209129,-2.597442 0256,0.1119430591|H,-3.5317543339,-1.7059718346,-0.8883842127|O,1.4911 96122,1.1389594829,-0.5121792003|O,3.2239119877,-0.7773637567,-0.23552 0957|C,0.106702404,1.6953765569,0.9332976866|C,0.5979859569,-1.1428287 132,1.0408868331|H,1.2386951766,-0.6243150878,1.7465952116|H,0.8189631 925,-2.2020366631,1.0054593494|H,0.031829645,2.7511294353,0.7001902566 |H,0.9296091785,1.4595881412,1.5981954021|S,1.9673695258,-0.2292914558 ,-0.6349348981||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD= 2.293e-009|RMSF=5.590e-006|Dipole=-1.1022377,0.2654617,-0.1280156|PG=C 01 [X(C8H8O2S1)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 4 minutes 19.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 21:47:42 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0083659506,0.3833140109,-0.5551697123 C,0,-2.0927565007,1.2539857514,-0.067961007 C,0,-0.8569917705,0.7962379517,0.5575126308 C,0,-0.6055118612,-0.6401440179,0.6156088491 C,0,-1.6232248109,-1.5267009272,0.056038786 C,0,-2.7653383011,-1.0425314681,-0.4872533225 H,0,-3.9384626591,0.7207974287,-1.0068893952 H,0,-2.2532350882,2.331641191,-0.1169353593 H,0,-1.4312209129,-2.5974420256,0.1119430591 H,0,-3.5317543339,-1.7059718346,-0.8883842127 O,0,1.491196122,1.1389594829,-0.5121792003 O,0,3.2239119877,-0.7773637567,-0.235520957 C,0,0.106702404,1.6953765569,0.9332976866 C,0,0.5979859569,-1.1428287132,1.0408868331 H,0,1.2386951766,-0.6243150878,1.7465952116 H,0,0.8189631925,-2.2020366631,1.0054593494 H,0,0.031829645,2.7511294353,0.7001902566 H,0,0.9296091785,1.4595881412,1.5981954021 S,0,1.9673695258,-0.2292914558,-0.6349348981 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0877 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0906 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.3705 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4611 calculate D2E/DX2 analytically ! ! R9 R(4,14) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3543 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(11,13) 2.0775 calculate D2E/DX2 analytically ! ! R14 R(11,19) 1.4539 calculate D2E/DX2 analytically ! ! R15 R(12,19) 1.4279 calculate D2E/DX2 analytically ! ! R16 R(13,17) 1.0838 calculate D2E/DX2 analytically ! ! R17 R(13,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0851 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0826 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1828 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.8779 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.9392 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6888 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.3092 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.9988 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.158 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.4893 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 120.9056 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5119 calculate D2E/DX2 analytically ! ! A11 A(3,4,14) 121.6122 calculate D2E/DX2 analytically ! ! A12 A(5,4,14) 120.4937 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6099 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 117.002 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.3784 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8244 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.6459 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 121.5297 calculate D2E/DX2 analytically ! ! A19 A(13,11,19) 121.942 calculate D2E/DX2 analytically ! ! A20 A(3,13,11) 95.861 calculate D2E/DX2 analytically ! ! A21 A(3,13,17) 122.1093 calculate D2E/DX2 analytically ! ! A22 A(3,13,18) 124.0084 calculate D2E/DX2 analytically ! ! A23 A(11,13,17) 99.0499 calculate D2E/DX2 analytically ! ! A24 A(11,13,18) 82.1021 calculate D2E/DX2 analytically ! ! A25 A(17,13,18) 113.3472 calculate D2E/DX2 analytically ! ! A26 A(4,14,15) 122.9926 calculate D2E/DX2 analytically ! ! A27 A(4,14,16) 121.8326 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 111.6104 calculate D2E/DX2 analytically ! ! A29 A(11,19,12) 128.7418 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1741 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.4952 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 178.9416 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.3891 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2758 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.7734 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.613 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.3378 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.695 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 174.092 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.9468 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,13) -6.5498 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8064 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,14) 172.1276 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) -173.1704 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,14) -0.2364 calculate D2E/DX2 analytically ! ! D17 D(2,3,13,11) -110.3763 calculate D2E/DX2 analytically ! ! D18 D(2,3,13,17) -5.8341 calculate D2E/DX2 analytically ! ! D19 D(2,3,13,18) 165.2115 calculate D2E/DX2 analytically ! ! D20 D(4,3,13,11) 61.8101 calculate D2E/DX2 analytically ! ! D21 D(4,3,13,17) 166.3523 calculate D2E/DX2 analytically ! ! D22 D(4,3,13,18) -22.6022 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.5773 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,9) -179.4587 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) -173.5942 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,9) 7.5243 calculate D2E/DX2 analytically ! ! D27 D(3,4,14,15) 28.4351 calculate D2E/DX2 analytically ! ! D28 D(3,4,14,16) -174.6552 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,15) -158.839 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,16) -1.9292 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.1542 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,10) -178.8968 calculate D2E/DX2 analytically ! ! D33 D(9,5,6,1) 179.9869 calculate D2E/DX2 analytically ! ! D34 D(9,5,6,10) -0.0642 calculate D2E/DX2 analytically ! ! D35 D(19,11,13,3) -56.6336 calculate D2E/DX2 analytically ! ! D36 D(19,11,13,17) 179.4893 calculate D2E/DX2 analytically ! ! D37 D(19,11,13,18) 66.9668 calculate D2E/DX2 analytically ! ! D38 D(13,11,19,12) -104.3064 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 6 0 -3.008366 0.383314 -0.555170 2 6 0 -2.092757 1.253986 -0.067961 3 6 0 -0.856992 0.796238 0.557513 4 6 0 -0.605512 -0.640144 0.615609 5 6 0 -1.623225 -1.526701 0.056039 6 6 0 -2.765338 -1.042531 -0.487253 7 1 0 -3.938463 0.720797 -1.006889 8 1 0 -2.253235 2.331641 -0.116935 9 1 0 -1.431221 -2.597442 0.111943 10 1 0 -3.531754 -1.705972 -0.888384 11 8 0 1.491196 1.138959 -0.512179 12 8 0 3.223912 -0.777364 -0.235521 13 6 0 0.106702 1.695377 0.933298 14 6 0 0.597986 -1.142829 1.040887 15 1 0 1.238695 -0.624315 1.746595 16 1 0 0.818963 -2.202037 1.005459 17 1 0 0.031830 2.751129 0.700190 18 1 0 0.929609 1.459588 1.598195 19 16 0 1.967370 -0.229291 -0.634935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354172 0.000000 3 C 2.457026 1.458720 0.000000 4 C 2.862149 2.503376 1.459387 0.000000 5 C 2.437283 2.822774 2.496925 1.461110 0.000000 6 C 1.448002 2.429437 2.848578 2.458266 1.354256 7 H 1.087670 2.138342 3.456661 3.948826 3.397262 8 H 2.135006 1.090639 2.182164 3.476078 3.913264 9 H 3.437635 3.911968 3.470639 2.183229 1.089255 10 H 2.179468 3.391925 3.937769 3.458450 2.136951 11 O 4.562774 3.613209 2.603015 2.972087 4.138627 12 O 6.347491 5.693981 4.445098 3.925269 4.913374 13 C 3.693331 2.456616 1.370537 2.462282 3.760853 14 C 4.228745 3.770193 2.471961 1.371846 2.459890 15 H 4.934670 4.233107 2.797104 2.163442 3.444251 16 H 4.875249 4.644829 3.463976 2.149563 2.705875 17 H 4.052810 2.710233 2.152199 3.451680 4.631843 18 H 4.615517 3.457317 2.171404 2.780458 4.220560 19 S 5.013940 4.359609 3.232748 2.890048 3.879830 6 7 8 9 10 6 C 0.000000 7 H 2.180727 0.000000 8 H 3.432845 2.495361 0.000000 9 H 2.134632 4.306827 5.002395 0.000000 10 H 1.090162 2.463466 4.304888 2.491508 0.000000 11 O 4.783054 5.468162 3.949617 4.784427 5.784911 12 O 6.000400 7.357928 6.299136 5.010357 6.850370 13 C 4.214585 4.591023 2.660287 4.633371 5.303401 14 C 3.695568 5.314683 4.641331 2.663929 4.592817 15 H 4.604049 6.016142 4.940041 3.700509 5.556104 16 H 4.052143 5.935116 5.590385 2.453170 4.770898 17 H 4.860662 4.774892 2.462760 5.576179 5.923551 18 H 4.925681 5.570494 3.719227 4.923612 6.008961 19 S 4.804341 5.993319 4.963890 4.209083 5.699578 11 12 13 14 15 11 O 0.000000 12 O 2.598295 0.000000 13 C 2.077457 4.146996 0.000000 14 C 2.901103 2.942494 2.882420 0.000000 15 H 2.876622 2.809501 2.706258 1.085076 0.000000 16 H 3.730600 3.058350 3.962619 1.082593 1.792948 17 H 2.489715 4.849248 1.083771 3.949622 3.734316 18 H 2.207230 3.691923 1.083910 2.682003 2.111921 19 S 1.453933 1.427870 3.102545 2.349072 2.521645 16 17 18 19 16 H 0.000000 17 H 5.024602 0.000000 18 H 3.710940 1.811215 0.000000 19 S 2.810953 3.796285 2.985989 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.010585 0.271609 -0.592906 2 6 0 -2.130438 1.197380 -0.143384 3 6 0 -0.885411 0.815464 0.513816 4 6 0 -0.584653 -0.606431 0.646366 5 6 0 -1.565606 -1.555291 0.124603 6 6 0 -2.718733 -1.139574 -0.451146 7 1 0 -3.947587 0.552988 -1.068174 8 1 0 -2.327856 2.264889 -0.247996 9 1 0 -1.336989 -2.614440 0.236026 10 1 0 -3.457802 -1.848923 -0.824045 11 8 0 1.459354 1.186504 -0.553935 12 8 0 3.255038 -0.651262 -0.167574 13 6 0 0.042843 1.765743 0.850987 14 6 0 0.631569 -1.044397 1.105659 15 1 0 1.247201 -0.468823 1.789106 16 1 0 0.889595 -2.095604 1.125507 17 1 0 -0.066536 2.805153 0.564242 18 1 0 0.867187 1.592805 1.533198 19 16 0 1.983984 -0.168562 -0.603735 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113485 0.6908404 0.5919268 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.689182011390 0.513265977708 -1.120430492104 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -4.025945162093 2.262720910703 -0.270956519409 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.673184844379 1.541004024073 0.970972137509 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.104834368786 -1.145988274000 1.221454626731 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.958566762418 -2.939074817420 0.235465700232 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -5.137660517064 -2.153482821763 -0.852542972830 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -7.459858417856 1.044995389380 -2.018556374151 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.399010567899 4.280020774626 -0.468644425686 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.526543348823 -4.940576236142 0.446024896334 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 H10 Shell 10 S 6 bf 28 - 28 -6.534299068254 -3.493958317958 -1.557218558869 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 O11 Shell 11 SP 6 bf 29 - 32 2.757778719289 2.242166865270 -1.046784859281 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 O12 Shell 12 SP 6 bf 33 - 36 6.151130694507 -1.230706402150 -0.316669659777 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 C13 Shell 13 SP 6 bf 37 - 40 0.080962075587 3.336771119286 1.608133147201 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 41 - 44 1.193492177971 -1.973624560875 2.089392081360 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 45 - 45 2.356867889331 -0.885946907970 3.380920926034 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 46 - 46 1.681091458206 -3.960117703319 2.126899778240 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 47 - 47 -0.125734017311 5.300970681317 1.066262601336 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 48 - 48 1.638745632254 3.009965159481 2.897323607888 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 S19 Shell 19 SPD 6 bf 49 - 57 3.749186350338 -0.318536618165 -1.140893909425 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 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 337.3147789894 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\rwz15\Desktop\Zcomp\exercise 3\exo pm6 opt+freq 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=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372777617804E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 0.9999 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=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.43D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 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 -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71677 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51313 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45780 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17959 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21970 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23445 0.27922 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29986 0.33106 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16874 -1.10167 -1.08057 -1.01845 -0.99243 1 1 C 1S 0.00692 0.28447 -0.16343 0.35598 0.19455 2 1PX 0.00475 0.10052 -0.04689 0.03777 0.05233 3 1PY -0.00079 -0.01982 0.01453 -0.06051 0.13275 4 1PZ 0.00206 0.05061 -0.02434 0.01930 0.02719 5 2 C 1S 0.01234 0.31331 -0.14640 0.12572 0.39193 6 1PX 0.00714 0.03504 0.00818 -0.14048 0.02507 7 1PY -0.00487 -0.10195 0.05336 -0.09071 0.00508 8 1PZ 0.00258 0.01688 0.00182 -0.06991 0.01298 9 3 C 1S 0.04702 0.38663 -0.09385 -0.29623 0.27741 10 1PX 0.02075 -0.01402 0.05370 -0.17128 -0.05059 11 1PY -0.01160 -0.05882 0.02785 -0.02853 0.20613 12 1PZ 0.00198 -0.02347 0.01598 -0.07350 -0.03553 13 4 C 1S 0.06748 0.38692 -0.10606 -0.27090 -0.31984 14 1PX 0.02935 -0.04238 0.05035 -0.15110 -0.04396 15 1PY 0.00787 0.04434 0.00587 -0.07191 0.19085 16 1PZ -0.00165 -0.03436 0.01766 -0.06424 -0.00616 17 5 C 1S 0.02044 0.31352 -0.15234 0.15302 -0.36894 18 1PX 0.01010 -0.00934 0.02580 -0.16206 -0.04618 19 1PY 0.00878 0.11233 -0.04612 0.01500 -0.01341 20 1PZ 0.00328 -0.00476 0.01082 -0.07969 -0.02226 21 6 C 1S 0.00815 0.29039 -0.16793 0.37552 -0.14887 22 1PX 0.00532 0.08266 -0.03734 0.01595 -0.09562 23 1PY 0.00230 0.06403 -0.03371 0.06206 0.10133 24 1PZ 0.00229 0.04143 -0.01941 0.00851 -0.04709 25 7 H 1S 0.00115 0.08086 -0.05038 0.13529 0.07828 26 8 H 1S 0.00348 0.09744 -0.04402 0.02713 0.18068 27 9 H 1S 0.00777 0.09559 -0.04691 0.04019 -0.16972 28 10 H 1S 0.00148 0.08376 -0.05255 0.14490 -0.06083 29 11 O 1S 0.40302 0.17236 0.59205 0.15132 0.03339 30 1PX 0.10522 -0.01915 0.04834 0.06495 -0.01665 31 1PY -0.21446 -0.04579 -0.17577 -0.05216 0.01446 32 1PZ 0.01634 0.01603 -0.00723 -0.04665 0.01550 33 12 O 1S 0.47653 -0.24410 -0.49697 -0.03439 0.04954 34 1PX -0.23622 0.07415 0.13656 0.01029 -0.00386 35 1PY 0.11709 -0.02570 -0.02515 0.01212 0.00986 36 1PZ -0.06829 0.03243 0.05102 -0.00947 -0.00913 37 13 C 1S 0.03902 0.20251 0.00419 -0.35199 0.29782 38 1PX 0.00704 -0.05691 0.03670 0.04906 -0.08985 39 1PY -0.02376 -0.08028 0.00044 0.08843 -0.01651 40 1PZ -0.00396 -0.02787 -0.00590 0.00473 -0.03659 41 14 C 1S 0.09247 0.17710 -0.02939 -0.29950 -0.30797 42 1PX 0.01508 -0.09345 0.01915 0.07318 0.10422 43 1PY 0.02790 0.04498 0.00929 -0.06395 0.01429 44 1PZ -0.02721 -0.03524 0.00459 0.01835 0.03989 45 15 H 1S 0.05520 0.06382 -0.00561 -0.13606 -0.09490 46 16 H 1S 0.03372 0.05443 -0.01883 -0.10068 -0.13834 47 17 H 1S 0.00919 0.06776 0.00091 -0.12346 0.14049 48 18 H 1S 0.03050 0.07831 0.01717 -0.15476 0.09022 49 19 S 1S 0.62414 -0.03481 0.04120 0.03669 -0.00784 50 1PX 0.15323 -0.15562 -0.28713 0.00747 0.03910 51 1PY 0.12469 0.09543 0.32011 0.08974 0.01915 52 1PZ 0.11729 -0.01004 -0.05769 -0.04703 -0.01499 53 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 54 1D+1 0.02965 -0.01633 -0.02716 0.00320 0.00484 55 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 56 1D+2 0.00545 -0.02480 -0.07262 -0.01774 0.00298 57 1D-2 -0.07480 0.00616 -0.00817 -0.01074 -0.00621 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84890 -0.77589 -0.74768 -0.71677 1 1 C 1S -0.25339 0.30967 0.09791 -0.16777 0.18873 2 1PX -0.03508 -0.12680 -0.06212 0.05787 -0.07496 3 1PY -0.20858 -0.13697 -0.22855 -0.06903 0.10495 4 1PZ -0.01928 -0.06664 -0.03097 0.02953 -0.03903 5 2 C 1S -0.29641 -0.17198 -0.28256 0.08110 -0.10916 6 1PX 0.14322 -0.15735 0.06829 0.15534 -0.19429 7 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 8 1PZ 0.07047 -0.08486 0.03767 0.08279 -0.10094 9 3 C 1S 0.10516 -0.20155 0.22714 0.13987 -0.15583 10 1PX 0.14443 0.18321 0.10339 -0.08940 0.12490 11 1PY 0.13546 0.11251 -0.28260 0.08296 -0.06002 12 1PZ 0.06293 0.08342 0.06120 -0.03755 0.06835 13 4 C 1S -0.15306 -0.16656 0.20027 -0.16262 0.13015 14 1PX -0.14890 0.23833 -0.02315 0.05168 -0.10685 15 1PY 0.04238 -0.03094 0.31807 0.09735 -0.10793 16 1PZ -0.06095 0.10572 0.00152 0.00068 -0.07646 17 5 C 1S 0.26836 -0.20910 -0.29715 -0.04863 0.12729 18 1PX -0.17806 -0.11896 -0.02564 -0.16422 0.19339 19 1PY -0.03351 -0.05228 0.20079 -0.04618 0.03841 20 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 21 6 C 1S 0.30817 0.26574 0.10561 0.14539 -0.19176 22 1PX 0.08558 -0.18384 -0.14761 -0.00133 0.05210 23 1PY -0.16065 0.08742 0.17028 -0.11662 0.12763 24 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 25 7 H 1S -0.12190 0.19838 0.04967 -0.12427 0.15278 26 8 H 1S -0.12273 -0.06708 -0.24895 0.04956 -0.06185 27 9 H 1S 0.11190 -0.08051 -0.25495 -0.02143 0.06552 28 10 H 1S 0.15553 0.17755 0.05646 0.11267 -0.16631 29 11 O 1S 0.05050 -0.04618 -0.03669 -0.41146 -0.30344 30 1PX -0.03125 -0.04680 0.00923 0.08626 0.05598 31 1PY 0.03600 0.02007 -0.03590 -0.24659 -0.16208 32 1PZ 0.03223 0.06667 -0.02040 -0.03960 0.01665 33 12 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 34 1PX 0.00663 -0.01564 0.00520 -0.19168 -0.15647 35 1PY 0.00847 -0.01254 0.00732 0.05160 0.06852 36 1PZ -0.00957 0.02528 -0.01154 -0.04635 -0.07749 37 13 C 1S 0.37823 0.26299 -0.15396 -0.11639 0.20961 38 1PX -0.01653 0.09878 -0.03094 -0.14314 0.11433 39 1PY 0.00057 0.04046 -0.18317 -0.06416 0.09306 40 1PZ -0.00079 0.05376 0.00332 -0.01969 0.09785 41 14 C 1S -0.32727 0.32719 -0.16772 0.10093 -0.24095 42 1PX 0.03948 0.09166 -0.07832 0.16433 -0.11443 43 1PY 0.00041 0.01057 0.15468 0.00906 0.03072 44 1PZ 0.01143 0.05288 -0.03179 0.01547 -0.11700 45 15 H 1S -0.12881 0.21035 -0.07592 0.10791 -0.17718 46 16 H 1S -0.14468 0.15788 -0.17706 0.06745 -0.15042 47 17 H 1S 0.17366 0.12867 -0.17567 -0.08341 0.13064 48 18 H 1S 0.16104 0.18874 -0.07483 -0.11662 0.17108 49 19 S 1S -0.03711 0.01419 0.00795 0.41393 0.31696 50 1PX 0.04397 -0.04526 0.00498 -0.07479 -0.00701 51 1PY 0.01865 -0.04693 0.01637 -0.03753 -0.00532 52 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 53 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 54 1D+1 0.00511 -0.00717 0.00103 -0.00660 -0.00163 55 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 56 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 57 1D-2 -0.00601 0.00887 -0.00420 0.00765 0.00220 11 12 13 14 15 O O O O O Eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 1 1 C 1S -0.04182 -0.02305 0.19246 0.01157 -0.01724 2 1PX 0.32493 0.00224 -0.13981 0.00307 -0.14042 3 1PY -0.04232 0.31659 0.03663 0.02903 0.02783 4 1PZ 0.16628 0.00452 -0.07111 0.09386 -0.02214 5 2 C 1S -0.00206 0.07564 -0.17456 -0.00556 0.01402 6 1PX -0.00478 -0.25132 0.03362 -0.08448 0.05734 7 1PY -0.27970 0.06210 -0.22374 -0.04682 0.00830 8 1PZ -0.00072 -0.12402 0.01629 0.08628 0.08611 9 3 C 1S -0.09592 -0.01550 0.21244 0.01717 0.06751 10 1PX -0.11849 0.18830 0.11580 -0.07686 -0.14032 11 1PY -0.14140 -0.20249 0.13188 0.00404 -0.14857 12 1PZ -0.05576 0.10838 0.04904 0.23940 0.02319 13 4 C 1S -0.10299 -0.02735 -0.21073 -0.00371 0.03513 14 1PX -0.15025 0.07586 -0.14926 -0.06062 -0.17245 15 1PY 0.07303 0.27014 0.03600 0.01849 0.08694 16 1PZ -0.06407 0.05657 -0.06072 0.23562 0.05461 17 5 C 1S -0.00751 0.07970 0.17719 0.00423 0.00149 18 1PX -0.12527 -0.20476 0.06595 -0.09698 0.06558 19 1PY 0.25009 -0.18300 -0.20865 -0.02370 -0.07553 20 1PZ -0.05739 -0.09877 0.03372 0.08255 0.11037 21 6 C 1S -0.03270 -0.03113 -0.18268 -0.00424 -0.02843 22 1PX 0.27513 0.12697 0.10996 0.00959 -0.16902 23 1PY 0.18981 -0.27660 0.12774 -0.00339 -0.10032 24 1PZ 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-0.04048 44 1PZ 0.12397 0.06831 0.11834 0.26244 0.15587 45 15 H 1S 0.18725 0.13682 0.10474 0.11329 0.08602 46 16 H 1S 0.07758 -0.20235 0.17717 0.01973 0.04170 47 17 H 1S 0.06890 -0.22918 -0.17241 -0.00521 -0.01022 48 18 H 1S 0.18782 0.15700 -0.12320 0.08738 0.08496 49 19 S 1S -0.00360 -0.03349 -0.02015 -0.07740 -0.01230 50 1PX -0.01564 -0.05017 -0.02916 0.20605 0.31408 51 1PY -0.03579 0.00324 -0.01828 0.30814 -0.12388 52 1PZ 0.10654 0.12519 0.02458 -0.27356 0.02466 53 1D 0 0.01297 0.00984 0.00221 -0.01955 0.00900 54 1D+1 -0.00109 -0.00387 0.00299 -0.01030 0.02040 55 1D-1 0.00620 0.01343 -0.00594 -0.00224 -0.00241 56 1D+2 0.00130 0.00340 -0.00631 -0.03316 0.04816 57 1D-2 0.00734 -0.00049 -0.00742 0.03787 0.02842 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51863 -0.51313 -0.49681 1 1 C 1S -0.02297 -0.03168 0.03747 0.05232 0.02150 2 1PX -0.17136 -0.28857 0.16328 -0.09456 -0.01681 3 1PY -0.10719 -0.03474 -0.10611 0.05681 -0.30623 4 1PZ -0.05839 -0.13633 0.06921 -0.07939 0.14961 5 2 C 1S 0.02203 -0.06572 -0.00339 -0.07176 0.04169 6 1PX 0.15983 -0.05985 -0.04454 0.07651 0.06096 7 1PY 0.09072 0.44763 -0.00642 -0.10648 0.13162 8 1PZ 0.11884 -0.02129 -0.03990 -0.00671 0.19125 9 3 C 1S 0.02507 -0.03890 -0.03186 -0.00670 -0.05852 10 1PX -0.20674 0.13897 0.14176 -0.08174 -0.13454 11 1PY -0.06150 0.03758 0.26100 -0.05185 0.17107 12 1PZ -0.04431 0.09127 0.04449 -0.11531 0.11269 13 4 C 1S 0.02191 0.05036 -0.03270 0.02935 -0.03619 14 1PX -0.19951 -0.19945 0.21622 0.09592 -0.00939 15 1PY -0.03162 -0.01128 -0.16550 0.11227 -0.15910 16 1PZ -0.06473 -0.05140 0.09512 0.05436 0.16816 17 5 C 1S 0.02207 0.06662 0.00118 0.05271 0.06196 18 1PX 0.19071 -0.11514 -0.05731 -0.08158 0.08315 19 1PY -0.00738 0.43537 -0.00568 -0.11338 -0.10035 20 1PZ 0.12516 -0.02580 -0.03868 -0.04606 0.21005 21 6 C 1S -0.02331 0.02695 0.03763 -0.05882 0.00800 22 1PX -0.20299 0.22865 0.12255 0.10156 -0.11271 23 1PY 0.01519 0.07471 0.17682 -0.02859 0.30329 24 1PZ -0.07566 0.13373 0.05222 0.03697 0.10513 25 7 H 1S 0.09389 0.19811 -0.12679 0.12679 -0.08604 26 8 H 1S 0.04873 0.29747 -0.00164 -0.11615 0.09889 27 9 H 1S 0.05575 -0.28768 -0.01042 0.08343 0.13060 28 10 H 1S 0.10239 -0.16877 -0.14377 -0.08172 -0.11742 29 11 O 1S -0.16455 0.02514 0.01464 -0.00388 0.05784 30 1PX 0.19831 0.01104 0.20879 0.02440 -0.17637 31 1PY -0.20183 0.03693 0.17315 0.03479 -0.02623 32 1PZ 0.33172 -0.03091 0.28034 -0.05412 -0.05890 33 12 O 1S 0.08891 -0.02424 -0.14031 -0.00531 0.01098 34 1PX 0.13372 -0.03734 -0.13289 -0.00402 -0.10339 35 1PY 0.13587 0.01138 0.36538 0.06522 -0.26205 36 1PZ 0.40531 0.00887 0.15476 0.07313 -0.04531 37 13 C 1S -0.02898 -0.02075 -0.01277 -0.02964 -0.03302 38 1PX 0.12100 -0.11886 -0.16011 -0.17486 0.02594 39 1PY 0.07113 -0.04011 -0.19329 0.42926 -0.11908 40 1PZ 0.10512 -0.05703 -0.09979 -0.26530 0.13861 41 14 C 1S -0.04931 0.01753 0.00554 0.03640 -0.03573 42 1PX 0.14353 0.15049 -0.23128 0.02181 -0.04189 43 1PY 0.00271 0.00560 0.08245 0.42859 0.35504 44 1PZ 0.06611 0.12164 -0.08426 0.12046 0.14599 45 15 H 1S 0.08130 0.12169 -0.09430 0.22143 0.17232 46 16 H 1S -0.00233 0.02401 -0.09945 -0.26702 -0.26895 47 17 H 1S 0.00422 -0.01011 -0.11656 0.35522 -0.13446 48 18 H 1S 0.11013 -0.09512 -0.11410 -0.27052 0.09130 49 19 S 1S -0.08460 -0.01277 -0.09968 -0.00941 0.04062 50 1PX -0.06161 0.02728 0.21434 0.00944 -0.10209 51 1PY 0.22068 -0.00733 0.14112 0.03343 -0.15835 52 1PZ 0.34477 0.01216 0.26331 0.04894 -0.03993 53 1D 0 0.02519 0.00338 0.01995 0.01325 -0.00744 54 1D+1 0.00740 0.00589 0.02288 0.00837 -0.00144 55 1D-1 0.03561 -0.00643 0.02980 -0.00828 -0.01528 56 1D+2 -0.04120 0.00034 0.02528 0.00631 -0.00607 57 1D-2 0.03920 0.00124 0.06338 0.01593 -0.05732 21 22 23 24 25 O O O O O Eigenvalues -- -0.48165 -0.45780 -0.44367 -0.43622 -0.42762 1 1 C 1S -0.00073 -0.02942 0.00119 0.01654 -0.00456 2 1PX -0.11174 0.29577 0.13528 0.05919 -0.06692 3 1PY 0.17379 0.04822 -0.01358 -0.28569 0.03159 4 1PZ 0.30566 0.09933 -0.15157 0.10399 -0.00094 5 2 C 1S -0.03161 -0.00257 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0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 O 0.000000 12 O 0.000000 13 C 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 S 4.801853 Mulliken charges: 1 1 C -0.221140 2 C -0.069782 3 C -0.142555 4 C 0.204514 5 C -0.259792 6 C -0.055105 7 H 0.154486 8 H 0.143321 9 H 0.160586 10 H 0.141273 11 O -0.638804 12 O -0.633170 13 C -0.089160 14 C -0.543455 15 H 0.178579 16 H 0.176692 17 H 0.147774 18 H 0.147593 19 S 1.198147 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.066654 2 C 0.073539 3 C -0.142555 4 C 0.204514 5 C -0.099207 6 C 0.086168 11 O -0.638804 12 O -0.633170 13 C 0.206206 14 C -0.188185 19 S 1.198147 APT charges: 1 1 C -0.438979 2 C 0.039174 3 C -0.430131 4 C 0.488923 5 C -0.407790 6 C 0.118578 7 H 0.201004 8 H 0.161254 9 H 0.183923 10 H 0.172897 11 O -0.536318 12 O -0.835889 13 C 0.039350 14 C -0.885572 15 H 0.186814 16 H 0.227723 17 H 0.185746 18 H 0.129430 19 S 1.399846 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.237975 2 C 0.200428 3 C -0.430131 4 C 0.488923 5 C -0.223867 6 C 0.291475 11 O -0.536318 12 O -0.835889 13 C 0.354526 14 C -0.471036 19 S 1.399846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8202 Y= 0.5584 Z= -0.3804 Tot= 2.9000 N-N= 3.373147789894D+02 E-N=-6.031463429796D+02 KE=-3.430470055686D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168738 -0.903628 2 O -1.101674 -1.079822 3 O -1.080568 -0.893089 4 O -1.018447 -1.014050 5 O -0.992435 -1.003335 6 O -0.905684 -0.908853 7 O -0.848904 -0.859791 8 O -0.775895 -0.777237 9 O -0.747680 -0.660446 10 O -0.716775 -0.679376 11 O -0.636857 -0.621370 12 O -0.613532 -0.578996 13 O -0.593757 -0.609628 14 O -0.561408 -0.453675 15 O -0.544898 -0.420801 16 O -0.540174 -0.425703 17 O -0.531517 -0.525534 18 O -0.518626 -0.427120 19 O -0.513126 -0.530809 20 O -0.496814 -0.469515 21 O -0.481653 -0.445773 22 O -0.457805 -0.442637 23 O -0.443672 -0.332502 24 O -0.436215 -0.436618 25 O -0.427618 -0.277555 26 O -0.401414 -0.384030 27 O -0.380388 -0.366201 28 O -0.343877 -0.288712 29 O -0.312834 -0.335546 30 V -0.038821 -0.289047 31 V -0.013123 -0.177991 32 V 0.022816 -0.163580 33 V 0.030635 -0.238956 34 V 0.040734 -0.195672 35 V 0.088663 -0.205874 36 V 0.100918 -0.068878 37 V 0.138645 -0.214488 38 V 0.140113 -0.210252 39 V 0.156066 -0.225797 40 V 0.165490 -0.197080 41 V 0.179587 -0.216205 42 V 0.185505 -0.207822 43 V 0.189863 -0.214368 44 V 0.203149 -0.217396 45 V 0.205693 -0.239008 46 V 0.209843 -0.244555 47 V 0.210880 -0.255912 48 V 0.212360 -0.238423 49 V 0.219696 -0.221975 50 V 0.221229 -0.212581 51 V 0.222687 -0.224490 52 V 0.234454 -0.256051 53 V 0.279218 -0.063809 54 V 0.288620 -0.119637 55 V 0.294514 -0.095717 56 V 0.299859 -0.102748 57 V 0.331065 -0.035812 Total kinetic energy from orbitals=-3.430470055686D+01 Exact polarizability: 159.972 -11.122 117.256 17.454 0.061 47.188 Approx polarizability: 127.264 -14.941 106.599 18.810 -1.835 37.926 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 --- -351.6201 -1.5257 -0.4210 -0.1199 0.3158 0.6042 Low frequencies --- 1.3083 66.1138 96.0028 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2554914 37.4124795 41.2744996 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 -- -351.6201 66.1138 96.0028 Red. masses -- 7.2558 7.5117 5.8476 Frc consts -- 0.5285 0.0193 0.0318 IR Inten -- 33.3568 3.0363 0.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 -0.16 0.06 0.21 0.11 0.02 -0.03 2 6 0.05 -0.01 0.01 -0.10 0.03 0.16 -0.01 0.03 0.17 3 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 0.02 0.04 0.13 4 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 0.06 0.05 0.09 5 6 0.02 0.02 0.02 -0.04 0.01 -0.14 0.18 0.04 -0.12 6 6 -0.01 0.02 0.01 -0.11 0.05 0.03 0.22 0.02 -0.22 7 1 0.00 0.03 0.05 -0.23 0.09 0.38 0.11 0.00 -0.04 8 1 0.05 -0.01 0.02 -0.12 0.04 0.27 -0.11 0.03 0.33 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 0.24 0.04 -0.21 10 1 0.00 0.00 0.03 -0.14 0.08 0.04 0.34 0.01 -0.43 11 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 -0.18 -0.11 -0.17 12 8 -0.02 0.05 0.02 0.12 0.22 0.34 -0.09 0.04 0.03 13 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 0.04 0.05 0.03 14 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 0.04 0.07 0.15 15 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 0.01 0.09 0.17 16 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 0.06 0.07 0.18 17 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 0.01 0.05 0.02 18 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 0.12 0.07 -0.06 19 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 -0.13 -0.10 0.00 4 5 6 A A A Frequencies -- 107.7777 158.3362 218.3064 Red. masses -- 4.9997 13.1309 5.5498 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9391 6.9544 38.8079 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.07 -0.16 0.09 -0.05 0.04 -0.03 0.02 0.10 2 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 0.06 -0.03 0.03 3 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 0.09 -0.09 -0.07 4 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 -0.05 -0.10 0.06 5 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 -0.03 -0.05 -0.09 6 6 -0.04 0.05 0.04 0.05 -0.05 0.08 -0.02 0.01 -0.06 7 1 0.24 0.12 -0.33 0.08 -0.04 0.04 -0.08 0.08 0.25 8 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 0.09 -0.02 0.07 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 -0.02 -0.06 -0.21 10 1 -0.11 0.09 0.08 0.00 -0.05 0.16 -0.01 0.05 -0.16 11 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 0.04 0.13 -0.09 12 8 0.03 0.25 0.04 -0.47 -0.23 0.49 -0.04 0.00 -0.08 13 6 0.07 -0.10 0.12 0.07 -0.03 0.05 0.18 -0.11 -0.22 14 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 -0.18 -0.13 0.32 15 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 -0.15 -0.08 0.22 16 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 -0.17 -0.13 0.37 17 1 0.11 -0.08 0.17 0.04 -0.01 0.14 0.22 -0.13 -0.33 18 1 0.06 -0.16 0.12 0.11 -0.06 0.00 0.12 -0.06 -0.13 19 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 -0.01 0.13 0.06 7 8 9 A A A Frequencies -- 239.2811 291.7962 303.9996 Red. masses -- 3.7026 10.5475 10.8855 Frc consts -- 0.1249 0.5291 0.5927 IR Inten -- 8.2962 42.1433 109.5500 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.12 -0.05 -0.02 0.06 0.04 -0.02 -0.04 2 6 -0.12 -0.01 0.19 -0.03 0.00 -0.01 -0.01 -0.03 0.07 3 6 -0.08 -0.01 0.12 -0.01 0.02 -0.06 0.04 -0.01 0.02 4 6 -0.09 0.00 0.13 -0.05 0.02 0.06 0.01 -0.03 -0.03 5 6 -0.12 0.00 0.18 0.00 0.00 -0.01 -0.04 -0.02 0.05 6 6 0.04 -0.01 -0.15 0.03 -0.01 -0.06 -0.01 -0.02 -0.01 7 1 0.10 0.00 -0.25 -0.12 -0.03 0.18 0.08 0.00 -0.11 8 1 -0.24 -0.01 0.42 -0.07 0.00 0.03 -0.05 -0.03 0.16 9 1 -0.22 0.00 0.38 0.04 0.00 -0.04 -0.10 -0.03 0.16 10 1 0.13 -0.01 -0.33 0.10 -0.02 -0.19 -0.02 -0.02 0.00 11 8 0.05 0.03 -0.01 0.26 0.00 0.39 0.47 0.19 -0.20 12 8 0.02 -0.06 0.02 0.00 0.31 0.11 0.01 0.22 -0.09 13 6 0.03 -0.02 -0.14 0.07 -0.05 -0.06 -0.05 0.07 -0.01 14 6 0.00 0.00 -0.08 -0.09 0.06 0.19 0.05 -0.12 -0.18 15 1 0.06 -0.04 -0.11 -0.02 0.23 -0.03 0.02 -0.30 0.02 16 1 0.00 0.00 -0.16 -0.11 0.08 0.43 -0.03 -0.15 -0.34 17 1 0.06 -0.05 -0.28 0.23 -0.06 -0.18 -0.19 0.07 0.04 18 1 0.06 0.05 -0.14 -0.05 -0.10 0.09 0.14 0.14 -0.24 19 16 0.08 0.04 -0.04 -0.08 -0.16 -0.30 -0.25 -0.13 0.20 10 11 12 A A A Frequencies -- 348.0241 419.6440 436.5607 Red. masses -- 2.7379 2.6536 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6138 4.4553 8.3259 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.03 -0.10 0.08 -0.07 0.05 0.13 2 6 0.04 -0.01 0.00 -0.04 0.01 -0.08 0.06 0.01 -0.05 3 6 0.06 0.02 0.02 0.00 0.15 -0.06 0.08 -0.07 -0.14 4 6 0.05 0.01 0.04 -0.06 0.15 0.03 0.03 -0.07 0.01 5 6 0.03 0.03 0.00 0.03 0.04 0.07 -0.08 -0.02 0.13 6 6 0.03 0.01 0.01 0.07 -0.09 -0.06 0.08 0.05 -0.15 7 1 0.01 0.01 0.05 -0.14 -0.16 0.24 -0.24 0.07 0.47 8 1 0.05 -0.01 -0.03 -0.13 -0.02 -0.16 0.08 0.02 0.02 9 1 0.04 0.03 -0.03 0.12 0.06 0.14 -0.23 -0.04 0.29 10 1 0.04 0.00 0.00 0.20 -0.14 -0.22 0.21 0.07 -0.48 11 8 -0.05 -0.04 0.09 -0.01 0.00 -0.03 -0.02 -0.01 0.00 12 8 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 13 6 -0.10 0.21 -0.11 0.13 -0.01 0.09 -0.09 0.01 0.03 14 6 -0.03 -0.24 -0.01 -0.11 -0.08 -0.06 0.08 0.03 -0.02 15 1 0.14 -0.46 0.00 0.06 -0.31 -0.04 0.08 0.15 -0.11 16 1 -0.21 -0.29 -0.20 -0.34 -0.14 -0.22 0.13 0.04 0.13 17 1 -0.29 0.14 -0.30 0.36 0.04 0.22 -0.20 0.02 0.09 18 1 -0.06 0.48 -0.10 0.04 -0.28 0.13 -0.11 0.08 0.06 19 16 0.00 0.01 -0.02 0.00 0.01 0.01 -0.01 0.00 0.01 13 14 15 A A A Frequencies -- 448.2674 489.3919 558.2153 Red. masses -- 2.8237 4.8024 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6059 0.5122 1.3801 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 0.24 0.08 0.12 2 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 -0.03 0.35 -0.02 3 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 -0.16 -0.02 -0.06 4 6 -0.09 -0.02 0.22 0.18 0.02 0.08 -0.15 -0.05 -0.05 5 6 0.02 0.02 -0.06 0.13 0.14 0.06 0.12 -0.33 0.05 6 6 0.00 0.02 -0.02 0.12 0.16 0.08 0.25 0.04 0.13 7 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 0.18 -0.17 0.07 8 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 -0.01 0.33 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 0.13 -0.31 0.00 10 1 0.11 0.02 -0.24 0.18 0.03 0.17 0.10 0.22 0.05 11 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 -0.01 0.01 12 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 13 6 -0.03 -0.03 -0.02 -0.07 -0.20 -0.04 -0.12 -0.08 -0.09 14 6 0.05 0.04 -0.07 0.14 -0.15 0.09 -0.15 0.00 -0.09 15 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 -0.15 0.01 -0.10 16 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 -0.13 0.00 -0.11 17 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 -0.07 -0.09 -0.12 18 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 -0.14 -0.10 -0.08 19 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 16 17 18 A A A Frequencies -- 707.5446 712.6854 747.5067 Red. masses -- 1.4203 1.7290 1.1258 Frc consts -- 0.4189 0.5174 0.3706 IR Inten -- 21.3600 0.6975 7.5424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.01 0.00 -0.03 0.01 0.00 -0.01 2 6 -0.01 0.00 -0.02 -0.02 0.00 0.03 0.01 0.00 -0.01 3 6 -0.05 0.01 0.11 0.07 0.00 -0.13 0.02 -0.01 -0.05 4 6 0.05 0.01 -0.09 -0.07 -0.01 0.16 -0.03 0.00 0.05 5 6 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 6 6 0.02 0.00 -0.02 -0.03 0.00 0.05 0.00 0.00 -0.01 7 1 0.02 -0.01 -0.08 0.10 0.00 -0.21 -0.05 0.01 0.10 8 1 0.17 0.00 -0.37 -0.04 0.00 0.09 -0.05 0.00 0.10 9 1 -0.05 0.01 0.12 0.23 -0.01 -0.49 -0.04 -0.01 0.08 10 1 0.08 -0.01 -0.14 0.06 0.01 -0.12 -0.05 0.00 0.09 11 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 0.00 -0.01 0.01 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 -0.02 -0.07 0.01 0.01 -0.02 0.00 0.00 -0.01 14 6 -0.01 -0.01 0.01 0.02 0.01 -0.05 0.00 0.04 0.04 15 1 -0.02 0.03 -0.01 0.23 0.07 -0.29 -0.29 -0.19 0.47 16 1 -0.05 -0.02 0.14 -0.10 -0.02 0.15 0.28 0.09 -0.62 17 1 -0.31 0.08 0.43 -0.23 0.11 0.45 -0.15 0.05 0.24 18 1 0.41 -0.08 -0.52 0.20 -0.09 -0.27 0.13 -0.04 -0.18 19 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 19 20 21 A A A Frequencies -- 813.7925 822.3763 855.4530 Red. masses -- 1.2853 5.2334 2.8851 Frc consts -- 0.5015 2.0853 1.2439 IR Inten -- 51.7228 5.3744 28.6226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 2 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 3 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 4 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 5 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 6 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 7 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 8 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 10 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 11 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 12 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 13 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 14 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 15 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 16 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 17 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 18 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 19 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 22 23 24 A A A Frequencies -- 893.3512 897.8424 945.4744 Red. masses -- 4.4553 1.6005 1.5382 Frc consts -- 2.0950 0.7602 0.8101 IR Inten -- 84.3343 16.3301 6.3020 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.07 0.04 0.00 -0.06 -0.04 0.02 0.00 2 6 -0.06 0.09 -0.07 0.04 0.00 -0.07 -0.03 0.04 -0.05 3 6 -0.04 0.06 0.05 -0.03 0.00 0.06 0.02 0.00 0.01 4 6 0.02 -0.05 0.00 0.04 0.01 -0.08 0.03 0.02 -0.02 5 6 -0.06 -0.12 0.03 -0.04 0.04 0.11 -0.02 -0.10 -0.03 6 6 -0.04 -0.01 0.00 -0.03 0.00 0.07 -0.03 -0.02 0.01 7 1 -0.21 -0.10 0.26 -0.16 -0.01 0.32 -0.01 -0.03 -0.11 8 1 -0.25 0.07 0.09 -0.22 0.00 0.42 -0.10 0.04 0.12 9 1 0.03 -0.13 -0.33 0.31 0.04 -0.53 -0.08 -0.09 0.02 10 1 -0.08 0.06 -0.08 0.20 -0.03 -0.33 -0.02 0.06 -0.18 11 8 -0.10 0.29 -0.03 0.02 -0.05 0.01 0.01 -0.02 0.00 12 8 0.19 -0.09 0.06 -0.04 0.02 -0.01 -0.01 0.01 0.00 13 6 0.06 0.11 0.02 0.00 -0.03 0.00 0.06 -0.04 0.06 14 6 0.10 -0.07 0.04 -0.02 -0.01 0.00 0.05 0.11 0.05 15 1 -0.14 -0.12 0.31 -0.15 0.07 0.06 0.46 -0.40 0.05 16 1 0.03 -0.09 0.35 0.10 0.02 -0.02 -0.42 -0.05 -0.18 17 1 -0.05 0.17 0.30 -0.03 -0.06 -0.10 -0.24 -0.12 -0.20 18 1 -0.05 0.10 0.16 0.08 0.04 -0.08 0.17 0.38 -0.02 19 16 -0.01 -0.09 -0.05 0.00 0.02 0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 955.6266 962.5796 985.6935 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0114 1.4693 3.7761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 2 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 3 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 4 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 5 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 6 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 7 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 8 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 11 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 12 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 13 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 14 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 15 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 16 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 17 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 18 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1040.5485 1058.0049 1106.3710 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8825 0.8355 1.2930 IR Inten -- 122.5042 19.8826 4.0102 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.01 0.00 0.00 -0.10 0.13 -0.05 2 6 0.01 -0.01 0.01 0.01 -0.02 0.01 0.01 0.06 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.02 -0.03 0.01 4 6 0.02 0.00 -0.04 0.00 0.00 0.01 0.01 0.04 0.01 5 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.03 -0.06 0.01 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.16 -0.02 7 1 0.01 0.02 0.00 0.01 0.04 0.02 -0.04 0.34 -0.02 8 1 0.04 -0.01 -0.01 0.03 -0.01 -0.02 0.49 0.18 0.27 9 1 0.07 0.02 -0.07 -0.01 0.00 -0.01 0.53 0.07 0.28 10 1 0.01 -0.02 0.03 0.00 0.01 0.00 0.07 -0.29 0.03 11 8 -0.03 0.05 0.01 -0.02 0.03 0.02 0.00 0.00 0.00 12 8 0.07 -0.03 0.02 0.04 -0.02 0.01 0.01 0.00 0.00 13 6 -0.01 -0.02 0.01 -0.08 0.01 0.09 -0.01 0.01 -0.01 14 6 -0.08 -0.01 0.09 0.02 0.01 -0.03 0.00 -0.02 -0.01 15 1 0.43 0.20 -0.55 -0.11 -0.06 0.15 -0.06 0.02 0.02 16 1 0.31 0.08 -0.54 -0.11 -0.02 0.13 0.05 0.00 0.05 17 1 0.06 -0.04 -0.11 0.38 -0.10 -0.47 0.05 0.02 0.02 18 1 0.07 -0.02 -0.10 0.43 -0.16 -0.56 -0.02 -0.05 -0.01 19 16 -0.03 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1166.9188 1178.5380 1194.4456 Red. masses -- 1.3701 11.5493 1.0587 Frc consts -- 1.0992 9.4514 0.8900 IR Inten -- 11.9871 266.7625 1.8193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 0.01 0.01 3 6 -0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 0.03 -0.01 4 6 0.02 0.08 0.02 0.01 0.02 0.01 -0.01 -0.04 -0.01 5 6 0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.13 0.53 0.07 0.05 0.21 0.02 0.14 0.63 0.08 8 1 -0.28 -0.13 -0.15 -0.18 -0.07 -0.10 -0.27 -0.05 -0.14 9 1 0.29 0.02 0.15 0.11 0.02 0.06 -0.24 -0.08 -0.12 10 1 -0.34 0.45 -0.17 -0.13 0.19 -0.07 0.36 -0.48 0.18 11 8 0.00 0.01 0.00 0.11 -0.30 -0.01 0.00 0.00 0.00 12 8 -0.02 0.01 -0.01 0.47 -0.18 0.16 0.00 0.00 0.00 13 6 0.00 -0.05 0.01 0.04 -0.05 -0.06 0.01 0.00 0.00 14 6 0.01 -0.05 0.00 0.01 0.00 -0.04 0.00 0.01 0.00 15 1 -0.04 0.05 -0.01 -0.11 -0.12 0.20 0.03 -0.03 0.01 16 1 0.18 0.01 0.07 0.03 0.01 0.25 -0.02 -0.01 0.00 17 1 -0.16 -0.07 -0.08 -0.18 -0.02 0.14 -0.03 0.00 -0.01 18 1 0.02 0.05 -0.01 -0.19 0.09 0.24 0.00 0.04 0.01 19 16 0.01 -0.01 0.00 -0.29 0.24 -0.07 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1271.4451 1301.9224 1322.5741 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0053 27.1040 23.0356 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.01 0.00 -0.01 0.01 -0.06 0.01 2 6 0.00 0.03 0.00 -0.03 0.03 -0.02 -0.04 0.00 -0.02 3 6 0.06 -0.07 0.04 0.03 -0.04 0.02 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 -0.03 0.05 -0.03 0.02 -0.03 -0.06 -0.02 5 6 -0.01 0.03 -0.01 0.03 0.02 0.01 0.02 0.04 0.01 6 6 -0.01 0.03 0.00 0.00 -0.04 0.00 0.02 0.02 0.01 7 1 -0.03 -0.08 -0.02 0.02 0.16 0.01 0.08 0.23 0.04 8 1 -0.57 -0.11 -0.29 -0.12 0.00 -0.06 0.21 0.05 0.11 9 1 0.60 0.19 0.30 -0.06 -0.01 -0.03 0.07 0.05 0.04 10 1 0.05 -0.05 0.03 -0.13 0.15 -0.06 -0.08 0.14 -0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.03 -0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.01 14 6 -0.01 0.03 0.00 0.03 0.00 0.01 -0.02 0.02 0.00 15 1 0.11 -0.13 0.01 -0.33 0.51 -0.10 0.11 -0.16 0.02 16 1 -0.05 0.01 0.00 -0.57 -0.16 -0.36 0.10 0.04 0.07 17 1 0.10 0.04 0.03 0.15 0.04 0.09 0.52 0.14 0.33 18 1 -0.01 -0.08 -0.01 0.01 0.09 0.01 0.12 0.61 -0.01 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.6661 1382.1696 1448.0720 Red. masses -- 1.9049 1.9546 6.5201 Frc consts -- 2.0749 2.2000 8.0554 IR Inten -- 7.1970 14.5348 16.7473 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.01 -0.04 0.14 -0.02 -0.07 0.18 -0.03 2 6 0.10 -0.06 0.05 0.05 0.02 0.03 0.22 -0.06 0.12 3 6 -0.08 0.06 -0.05 0.07 -0.07 0.03 -0.25 0.28 -0.12 4 6 0.04 0.09 0.03 0.04 0.09 0.02 -0.11 -0.35 -0.06 5 6 -0.08 -0.09 -0.04 0.06 0.01 0.03 0.18 0.15 0.09 6 6 -0.04 0.07 -0.02 0.01 -0.14 0.01 0.00 -0.19 0.00 7 1 -0.08 -0.42 -0.04 -0.09 -0.15 -0.05 -0.15 -0.39 -0.08 8 1 -0.13 -0.09 -0.06 -0.48 -0.10 -0.25 -0.02 -0.05 -0.02 9 1 0.21 0.01 0.11 -0.45 -0.13 -0.22 -0.07 0.02 -0.04 10 1 0.28 -0.36 0.14 -0.14 0.09 -0.07 -0.29 0.25 -0.14 11 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.04 -0.07 -0.01 -0.06 -0.05 -0.03 0.05 -0.01 0.02 14 6 0.06 -0.04 0.02 -0.08 0.02 -0.04 0.05 0.02 0.03 15 1 -0.13 0.23 -0.02 0.04 -0.17 0.03 0.06 -0.04 0.00 16 1 -0.11 -0.07 -0.09 0.24 0.10 0.15 -0.22 -0.09 -0.10 17 1 0.27 0.03 0.20 0.29 0.03 0.17 -0.22 -0.02 -0.09 18 1 0.06 0.45 -0.02 -0.01 0.20 -0.02 0.02 0.12 0.02 19 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1572.7095 1651.0791 1658.8017 Red. masses -- 8.3353 9.6260 9.8552 Frc consts -- 12.1471 15.4607 15.9773 IR Inten -- 140.3485 98.4778 18.0721 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 2 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 3 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 4 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 5 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 6 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 7 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 8 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 11 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 13 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 14 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 15 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 16 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 17 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 18 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 19 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1734.2729 2707.7884 2709.9246 Red. masses -- 9.6140 1.0962 1.0939 Frc consts -- 17.0369 4.7356 4.7331 IR Inten -- 48.6777 34.7107 63.7121 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.39 -0.07 0.20 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.25 0.04 -0.01 0.00 -0.01 0.00 0.00 0.00 8 1 0.11 -0.14 0.05 0.01 -0.05 0.00 0.00 0.00 0.00 9 1 -0.04 -0.18 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.01 10 1 0.02 -0.27 0.01 0.00 0.00 0.00 0.01 0.01 0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 -0.02 -0.01 0.05 -0.05 0.05 -0.01 0.01 -0.01 14 6 0.02 -0.01 0.01 0.00 -0.01 -0.01 -0.03 -0.07 -0.04 15 1 0.02 -0.01 -0.01 0.07 0.06 0.07 0.49 0.40 0.53 16 1 0.00 -0.02 0.00 -0.02 0.08 0.00 -0.16 0.52 -0.03 17 1 0.01 -0.02 0.00 -0.03 0.59 -0.14 0.00 -0.09 0.02 18 1 -0.01 -0.01 0.01 -0.59 0.08 -0.49 0.08 -0.01 0.07 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2743.8965 2746.8360 2756.4935 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5797 50.2007 71.9115 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 2 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 6 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 7 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 8 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 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 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 15 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 16 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 17 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 18 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.2404 2765.5652 2776.0044 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7464 4.8424 4.7895 IR Inten -- 225.1561 209.4648 111.8843 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 7 1 -0.19 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 8 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 14 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 15 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 16 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 17 1 0.07 -0.69 0.19 0.02 -0.22 0.06 0.02 -0.17 0.05 18 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 19 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 8 and mass 15.99491 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 1 and mass 1.00783 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 16 and mass 31.97207 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.279242612.385083048.92610 X 0.99981 0.00228 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00497 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01135 0.69084 0.59193 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.6 (Joules/Mol) 82.76782 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.13 155.07 227.81 314.09 (Kelvin) 344.27 419.83 437.39 500.73 603.77 628.11 644.96 704.12 803.15 1018.00 1025.39 1075.49 1170.86 1183.21 1230.80 1285.33 1291.79 1360.33 1374.93 1384.94 1418.19 1497.12 1522.23 1591.82 1678.93 1695.65 1718.54 1829.32 1873.17 1902.89 1956.25 1988.63 2083.45 2262.78 2375.53 2386.64 2495.23 3895.90 3898.97 3947.85 3952.08 3965.97 3972.80 3979.03 3994.05 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139343 Sum of electronic and thermal Free Energies= 0.092077 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.478 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.262 27.866 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.309 Vibration 4 0.621 1.893 2.570 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.464 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856842D-44 -44.067099 -101.468245 Total V=0 0.400001D+17 16.602061 38.227658 Vib (Bot) 0.104589D-57 -57.980515 -133.505071 Vib (Bot) 1 0.312111D+01 0.494309 1.138190 Vib (Bot) 2 0.213935D+01 0.330281 0.760500 Vib (Bot) 3 0.190121D+01 0.279029 0.642488 Vib (Bot) 4 0.127746D+01 0.106348 0.244875 Vib (Bot) 5 0.906724D+00 -0.042525 -0.097917 Vib (Bot) 6 0.819726D+00 -0.086331 -0.198785 Vib (Bot) 7 0.654723D+00 -0.183943 -0.423544 Vib (Bot) 8 0.624167D+00 -0.204699 -0.471337 Vib (Bot) 9 0.530813D+00 -0.275058 -0.633345 Vib (Bot) 10 0.418538D+00 -0.378265 -0.870986 Vib (Bot) 11 0.397066D+00 -0.401137 -0.923653 Vib (Bot) 12 0.383093D+00 -0.416696 -0.959477 Vib (Bot) 13 0.338980D+00 -0.469826 -1.081815 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276862 Vib (V=0) 0.488253D+03 2.688645 6.190833 Vib (V=0) 1 0.366091D+01 0.563589 1.297711 Vib (V=0) 2 0.269700D+01 0.430881 0.992140 Vib (V=0) 3 0.246585D+01 0.391967 0.902538 Vib (V=0) 4 0.187183D+01 0.272266 0.626915 Vib (V=0) 5 0.153545D+01 0.186235 0.428821 Vib (V=0) 6 0.146018D+01 0.164407 0.378562 Vib (V=0) 7 0.132381D+01 0.121825 0.280513 Vib (V=0) 8 0.129974D+01 0.113857 0.262164 Vib (V=0) 9 0.122922D+01 0.089630 0.206380 Vib (V=0) 10 0.115205D+01 0.061473 0.141546 Vib (V=0) 11 0.113848D+01 0.056327 0.129697 Vib (V=0) 12 0.112989D+01 0.053036 0.122120 Vib (V=0) 13 0.110408D+01 0.042999 0.099008 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956979D+06 5.980902 13.771536 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000467 -0.000002776 -0.000000247 2 6 0.000003142 -0.000002553 0.000005643 3 6 -0.000012534 -0.000004681 -0.000011617 4 6 -0.000005165 0.000006752 -0.000002439 5 6 0.000001046 0.000000482 0.000002689 6 6 -0.000000542 0.000002011 -0.000000738 7 1 0.000000700 0.000000114 -0.000000804 8 1 -0.000000013 -0.000000186 -0.000000449 9 1 -0.000000317 0.000000156 0.000000610 10 1 0.000000040 -0.000000047 0.000000353 11 8 -0.000004839 0.000006923 0.000004156 12 8 -0.000003840 0.000000512 0.000002007 13 6 0.000019547 -0.000011079 -0.000015427 14 6 0.000009727 0.000005054 0.000002513 15 1 -0.000002690 -0.000001650 0.000002646 16 1 0.000000067 0.000000780 -0.000001443 17 1 -0.000005753 0.000007423 0.000010601 18 1 0.000001040 0.000001718 0.000005051 19 16 0.000000851 -0.000008955 -0.000003107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019547 RMS 0.000005590 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 0.000021804 RMS 0.000005157 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 --- -0.04916 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02620 0.02789 0.03048 0.03308 0.04257 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11379 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20326 0.24760 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27991 0.28044 Eigenvalues --- 0.31120 0.40350 0.41657 0.43522 0.45661 Eigenvalues --- 0.49730 0.64045 0.64519 0.67272 0.71104 Eigenvalues --- 0.96919 Eigenvectors required to have negative eigenvalues: R13 D27 D29 D22 R14 1 -0.74603 0.32286 0.27507 -0.21023 0.16783 D19 A29 R9 R6 R7 1 -0.16633 -0.15392 0.12892 -0.11368 0.11285 Angle between quadratic step and forces= 72.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010492 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55901 0.00000 0.00000 0.00000 0.00000 2.55901 R2 2.73633 0.00000 0.00000 0.00000 0.00000 2.73633 R3 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R4 2.75658 -0.00001 0.00000 -0.00001 -0.00001 2.75657 R5 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R6 2.75784 -0.00001 0.00000 0.00001 0.00001 2.75785 R7 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R8 2.76110 0.00000 0.00000 0.00000 0.00000 2.76110 R9 2.59241 0.00001 0.00000 -0.00001 -0.00001 2.59240 R10 2.55917 0.00000 0.00000 0.00000 0.00000 2.55917 R11 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R12 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R13 3.92582 -0.00001 0.00000 0.00020 0.00020 3.92602 R14 2.74753 0.00001 0.00000 -0.00001 -0.00001 2.74753 R15 2.69828 0.00000 0.00000 -0.00001 -0.00001 2.69828 R16 2.04803 0.00001 0.00000 0.00002 0.00002 2.04805 R17 2.04829 0.00000 0.00000 0.00001 0.00001 2.04830 R18 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R19 2.04580 0.00000 0.00000 0.00000 0.00000 2.04580 A1 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A2 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A3 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A4 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A5 2.11725 0.00000 0.00000 0.00000 0.00000 2.11725 A6 2.04201 0.00000 0.00000 0.00000 0.00000 2.04202 A7 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A8 2.10294 0.00002 0.00000 0.00005 0.00005 2.10299 A9 2.11020 -0.00002 0.00000 -0.00004 -0.00004 2.11016 A10 2.05097 0.00000 0.00000 0.00000 0.00000 2.05097 A11 2.12253 -0.00001 0.00000 -0.00001 -0.00001 2.12252 A12 2.10301 0.00001 0.00000 0.00001 0.00001 2.10303 A13 2.12249 0.00000 0.00000 -0.00001 -0.00001 2.12249 A14 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 A15 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A16 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A17 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A18 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A19 2.12829 -0.00001 0.00000 -0.00006 -0.00006 2.12823 A20 1.67309 -0.00002 0.00000 -0.00004 -0.00004 1.67305 A21 2.13121 0.00001 0.00000 0.00001 0.00001 2.13122 A22 2.16435 0.00000 0.00000 0.00002 0.00002 2.16438 A23 1.72875 0.00001 0.00000 0.00028 0.00028 1.72903 A24 1.43295 0.00001 0.00000 -0.00006 -0.00006 1.43289 A25 1.97828 0.00000 0.00000 -0.00006 -0.00006 1.97823 A26 2.14663 0.00000 0.00000 0.00002 0.00002 2.14664 A27 2.12638 0.00000 0.00000 0.00000 0.00000 2.12638 A28 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A29 2.24697 0.00000 0.00000 0.00000 0.00000 2.24697 D1 -0.02049 0.00000 0.00000 0.00006 0.00006 -0.02043 D2 3.13278 0.00000 0.00000 0.00002 0.00002 3.13280 D3 3.12312 0.00000 0.00000 0.00007 0.00007 3.12319 D4 -0.00679 0.00000 0.00000 0.00002 0.00002 -0.00677 D5 -0.00481 0.00000 0.00000 -0.00003 -0.00003 -0.00484 D6 3.13764 0.00000 0.00000 -0.00005 -0.00005 3.13759 D7 3.13484 0.00000 0.00000 -0.00003 -0.00003 3.13481 D8 -0.00590 0.00000 0.00000 -0.00005 -0.00005 -0.00595 D9 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D10 3.03848 0.00000 0.00000 0.00004 0.00004 3.03852 D11 -3.12321 0.00000 0.00000 -0.00001 -0.00001 -3.12322 D12 -0.11431 0.00000 0.00000 0.00008 0.00008 -0.11423 D13 -0.01407 0.00000 0.00000 0.00000 0.00000 -0.01407 D14 3.00419 0.00000 0.00000 0.00007 0.00007 3.00427 D15 -3.02239 0.00000 0.00000 -0.00010 -0.00010 -3.02249 D16 -0.00413 0.00000 0.00000 -0.00003 -0.00003 -0.00415 D17 -1.92643 0.00000 0.00000 0.00000 0.00000 -1.92643 D18 -0.10182 0.00001 0.00000 0.00031 0.00031 -0.10151 D19 2.88348 0.00000 0.00000 0.00010 0.00010 2.88359 D20 1.07879 0.00000 0.00000 0.00010 0.00010 1.07889 D21 2.90339 0.00001 0.00000 0.00041 0.00041 2.90380 D22 -0.39448 0.00000 0.00000 0.00020 0.00020 -0.39428 D23 -0.01007 0.00000 0.00000 0.00003 0.00003 -0.01004 D24 -3.13215 0.00000 0.00000 0.00004 0.00004 -3.13211 D25 -3.02979 0.00000 0.00000 -0.00004 -0.00004 -3.02983 D26 0.13132 0.00000 0.00000 -0.00003 -0.00003 0.13130 D27 0.49629 0.00000 0.00000 -0.00006 -0.00006 0.49622 D28 -3.04831 0.00000 0.00000 0.00001 0.00001 -3.04830 D29 -2.77226 0.00000 0.00000 0.00001 0.00001 -2.77225 D30 -0.03367 0.00000 0.00000 0.00008 0.00008 -0.03359 D31 0.02015 0.00000 0.00000 -0.00002 -0.00002 0.02013 D32 -3.12234 0.00000 0.00000 0.00000 0.00000 -3.12234 D33 3.14136 0.00000 0.00000 -0.00003 -0.00003 3.14134 D34 -0.00112 0.00000 0.00000 -0.00001 -0.00001 -0.00113 D35 -0.98844 0.00001 0.00000 -0.00001 -0.00001 -0.98845 D36 3.13268 0.00000 0.00000 -0.00007 -0.00007 3.13261 D37 1.16879 0.00000 0.00000 0.00001 0.00001 1.16881 D38 -1.82049 0.00001 0.00000 0.00008 0.00008 -1.82042 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-5.127565D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3542 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0877 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0906 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,13) 1.3705 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4611 -DE/DX = 0.0 ! ! R9 R(4,14) 1.3718 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3543 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0902 -DE/DX = 0.0 ! ! R13 R(11,13) 2.0775 -DE/DX = 0.0 ! ! R14 R(11,19) 1.4539 -DE/DX = 0.0 ! ! R15 R(12,19) 1.4279 -DE/DX = 0.0 ! ! R16 R(13,17) 1.0838 -DE/DX = 0.0 ! ! R17 R(13,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0851 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0826 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.1828 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8779 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.9392 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6888 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.3092 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.9988 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.158 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.4893 -DE/DX = 0.0 ! ! A9 A(4,3,13) 120.9056 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.5119 -DE/DX = 0.0 ! ! A11 A(3,4,14) 121.6122 -DE/DX = 0.0 ! ! A12 A(5,4,14) 120.4937 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6099 -DE/DX = 0.0 ! ! A14 A(4,5,9) 117.002 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.3784 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8244 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.6459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 121.5297 -DE/DX = 0.0 ! ! A19 A(13,11,19) 121.942 -DE/DX = 0.0 ! ! A20 A(3,13,11) 95.861 -DE/DX = 0.0 ! ! A21 A(3,13,17) 122.1093 -DE/DX = 0.0 ! ! A22 A(3,13,18) 124.0084 -DE/DX = 0.0 ! ! A23 A(11,13,17) 99.0499 -DE/DX = 0.0 ! ! A24 A(11,13,18) 82.1021 -DE/DX = 0.0 ! ! A25 A(17,13,18) 113.3472 -DE/DX = 0.0 ! ! A26 A(4,14,15) 122.9926 -DE/DX = 0.0 ! ! A27 A(4,14,16) 121.8326 -DE/DX = 0.0 ! ! A28 A(15,14,16) 111.6104 -DE/DX = 0.0 ! ! A29 A(11,19,12) 128.7418 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1741 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.4952 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 178.9416 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.3891 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2758 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.7734 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.613 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.3378 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.695 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 174.092 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.9468 -DE/DX = 0.0 ! ! D12 D(8,2,3,13) -6.5498 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8064 -DE/DX = 0.0 ! ! D14 D(2,3,4,14) 172.1276 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) -173.1704 -DE/DX = 0.0 ! ! D16 D(13,3,4,14) -0.2364 -DE/DX = 0.0 ! ! D17 D(2,3,13,11) -110.3763 -DE/DX = 0.0 ! ! D18 D(2,3,13,17) -5.8341 -DE/DX = 0.0 ! ! D19 D(2,3,13,18) 165.2115 -DE/DX = 0.0 ! ! D20 D(4,3,13,11) 61.8101 -DE/DX = 0.0 ! ! D21 D(4,3,13,17) 166.3523 -DE/DX = 0.0 ! ! D22 D(4,3,13,18) -22.6022 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.5773 -DE/DX = 0.0 ! ! D24 D(3,4,5,9) -179.4587 -DE/DX = 0.0 ! ! D25 D(14,4,5,6) -173.5942 -DE/DX = 0.0 ! ! D26 D(14,4,5,9) 7.5243 -DE/DX = 0.0 ! ! D27 D(3,4,14,15) 28.4351 -DE/DX = 0.0 ! ! D28 D(3,4,14,16) -174.6552 -DE/DX = 0.0 ! ! D29 D(5,4,14,15) -158.839 -DE/DX = 0.0 ! ! D30 D(5,4,14,16) -1.9292 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.1542 -DE/DX = 0.0 ! ! D32 D(4,5,6,10) -178.8968 -DE/DX = 0.0 ! ! D33 D(9,5,6,1) 179.9869 -DE/DX = 0.0 ! ! D34 D(9,5,6,10) -0.0642 -DE/DX = 0.0 ! ! D35 D(19,11,13,3) -56.6336 -DE/DX = 0.0 ! ! D36 D(19,11,13,17) 179.4893 -DE/DX = 0.0 ! ! D37 D(19,11,13,18) 66.9668 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 21:48:30 2017.