Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9404. 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 13-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 TS be rny pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 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 -2.7465 1.09456 -0.46909 C -1.60509 1.54871 0.10263 C -0.60137 0.63303 0.63881 C -0.86542 -0.79438 0.52644 C -2.09474 -1.21992 -0.12739 C -3.00013 -0.32438 -0.59155 H 1.23507 0.56157 1.78292 H -3.50296 1.77941 -0.85249 H -1.40487 2.61479 0.19991 C 0.60227 1.1091 1.0951 C 0.0956 -1.71637 0.87455 H -2.26347 -2.29353 -0.21796 H -3.92803 -0.63855 -1.06356 H 0.00989 -2.76271 0.6027 S 1.98762 0.15512 -0.61684 O 1.4476 -1.19518 -0.50989 O 3.25446 0.64885 -0.18424 H 0.88741 -1.51799 1.58885 H 0.84073 2.16371 1.08514 Add virtual bond connecting atoms O16 and C11 Dist= 3.79D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.355 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4466 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4606 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.456 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3724 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.456 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3765 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3554 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0845 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.004 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0847 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4582 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4268 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8088 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4945 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6967 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5772 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3765 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0358 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.494 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4809 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6537 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3154 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6989 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4829 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6466 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1074 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.242 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1296 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0171 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8532 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.2381 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.9156 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7166 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 121.8483 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.0136 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 123.6201 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 97.5314 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5303 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 85.1175 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8295 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7742 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1877 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9767 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8712 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0822 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.275 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6243 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7817 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.319 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5423 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.6615 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.3816 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.4992 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.9416 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 172.8465 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.0918 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.1869 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 159.1048 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 0.7734 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.0671 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 173.6016 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.8699 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.8488 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -173.7929 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.9258 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.4919 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -63.0838 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 25.7025 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.2373 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 108.6454 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -162.5682 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.2794 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.8252 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4689 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4265 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 57.6673 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -178.7911 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -65.6572 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 102.3517 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 -2.746496 1.094559 -0.469092 2 6 0 -1.605087 1.548708 0.102626 3 6 0 -0.601367 0.633027 0.638813 4 6 0 -0.865417 -0.794380 0.526444 5 6 0 -2.094742 -1.219917 -0.127390 6 6 0 -3.000132 -0.324382 -0.591552 7 1 0 1.235074 0.561573 1.782918 8 1 0 -3.502964 1.779407 -0.852494 9 1 0 -1.404865 2.614787 0.199908 10 6 0 0.602274 1.109096 1.095096 11 6 0 0.095601 -1.716365 0.874550 12 1 0 -2.263469 -2.293531 -0.217961 13 1 0 -3.928025 -0.638548 -1.063557 14 1 0 0.009886 -2.762705 0.602697 15 16 0 1.987623 0.155118 -0.616843 16 8 0 1.447597 -1.195183 -0.509887 17 8 0 3.254460 0.648851 -0.184236 18 1 0 0.887410 -1.517989 1.588846 19 1 0 0.840729 2.163705 1.085141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354964 0.000000 3 C 2.458057 1.460624 0.000000 4 C 2.845635 2.493350 1.455967 0.000000 5 C 2.428650 2.820985 2.500127 1.455960 0.000000 6 C 1.446624 2.436493 2.860857 2.455162 1.355419 7 H 4.605271 3.444464 2.164855 2.798106 4.232099 8 H 1.090072 2.137151 3.457954 3.934781 3.391874 9 H 2.135094 1.089072 2.183030 3.466994 3.909988 10 C 3.696100 2.459817 1.372439 2.469960 3.767316 11 C 4.217130 3.761503 2.461906 1.376514 2.459257 12 H 3.431550 3.911399 3.472951 2.180858 1.090559 13 H 2.180151 3.397074 3.947356 3.454266 2.139001 14 H 4.860541 4.631036 3.450497 2.155522 2.709738 15 S 4.828692 3.920114 2.916837 3.216907 4.335434 16 O 4.778598 4.150059 2.976595 2.566059 3.563016 17 O 6.024224 4.950478 3.942723 4.422824 5.666523 18 H 4.926032 4.222087 2.783144 2.173640 3.453628 19 H 4.053011 2.706580 2.149843 3.460252 4.640702 6 7 8 9 10 6 C 0.000000 7 H 4.935584 0.000000 8 H 2.178729 5.556754 0.000000 9 H 3.436568 3.700120 2.491471 0.000000 10 C 4.228117 1.083197 4.592973 2.664033 0.000000 11 C 3.697382 2.704169 5.305919 4.633079 2.878991 12 H 2.135367 4.939123 4.304394 5.000340 4.638370 13 H 1.087416 6.016669 2.464088 4.306608 5.313911 14 H 4.053623 3.734278 5.923553 5.575050 3.947686 15 S 5.010814 2.547624 5.730654 4.269195 2.400000 16 O 4.532908 2.896258 5.785639 4.812091 2.932617 17 O 6.342950 2.820502 6.883858 5.071664 2.980370 18 H 4.614306 2.117336 6.009022 4.925801 2.688246 19 H 4.873817 1.791432 4.771769 2.455566 1.081277 11 12 13 14 15 11 C 0.000000 12 H 2.663064 0.000000 13 H 4.594292 2.494944 0.000000 14 H 1.084472 2.462061 4.774473 0.000000 15 S 3.050647 4.922070 5.985345 3.729935 0.000000 16 O 2.004043 3.881185 5.432652 2.400413 1.458211 17 O 4.085788 6.253502 7.349741 4.773389 1.426814 18 H 1.084681 3.714035 5.567501 1.814347 2.979064 19 H 3.956578 5.585792 5.933847 5.019220 2.871678 16 17 18 19 16 O 0.000000 17 O 2.602165 0.000000 18 H 2.196063 3.666325 0.000000 19 H 3.767563 3.119647 3.716284 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.746496 -1.094559 -0.469092 2 6 0 1.605087 -1.548708 0.102626 3 6 0 0.601367 -0.633027 0.638813 4 6 0 0.865417 0.794380 0.526444 5 6 0 2.094742 1.219917 -0.127390 6 6 0 3.000132 0.324382 -0.591552 7 1 0 -1.235074 -0.561573 1.782918 8 1 0 3.502964 -1.779407 -0.852494 9 1 0 1.404865 -2.614787 0.199908 10 6 0 -0.602274 -1.109096 1.095096 11 6 0 -0.095601 1.716365 0.874550 12 1 0 2.263469 2.293531 -0.217961 13 1 0 3.928025 0.638548 -1.063557 14 1 0 -0.009886 2.762705 0.602697 15 16 0 -1.987623 -0.155118 -0.616843 16 8 0 -1.447597 1.195183 -0.509887 17 8 0 -3.254460 -0.648850 -0.184236 18 1 0 -0.887410 1.517989 1.588846 19 1 0 -0.840729 -2.163705 1.085141 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0153400 0.6905175 0.5924328 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.190125071230 -2.068417297879 -0.886455325231 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 3.033174539553 -2.926634239697 0.193935120010 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 1.136418859471 -1.196247668093 1.207181706024 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 1.635401409657 1.501160574589 0.994835070197 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 3.958489096720 2.305308649824 -0.240732126172 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 5.669428011304 0.612992526023 -1.117871187464 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 -2.333951671470 -1.061218707660 3.369226823289 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 6.619642244497 -3.362592653862 -1.610980104032 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 2.654809521320 -4.941231534547 0.377771457670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.138133114509 -2.095887390839 2.069431615115 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.180659183487 3.243459968822 1.652660075412 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.277337192323 4.334145039135 -0.411886511753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.422891742216 1.206679989148 -2.009831370817 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 H14 Shell 14 S 6 bf 38 - 38 -0.018681040597 5.220755988799 1.138932357008 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.756063079171 -0.293129879991 -1.165664251091 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.735561489441 2.258569068957 -0.963546702822 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 O17 Shell 17 SP 6 bf 52 - 55 -6.150038190359 -1.226149708998 -0.348155497922 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 H18 Shell 18 S 6 bf 56 - 56 -1.676961393740 2.868583859845 3.002483893227 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.588748029049 -4.088809517174 2.050619391462 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4524081380 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) = -0.355650397967E-02 A.U. after 22 cycles NFock= 21 Conv=0.73D-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=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.96D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.30D-03 Max=9.01D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.44D-04 Max=5.76D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.51D-05 Max=8.60D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.88D-05 Max=2.81D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.74D-06 Max=9.15D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.49D-06 Max=2.69D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.07D-07 Max=6.27D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.65D-07 Max=1.26D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.45D-08 Max=3.37D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.93D-09 Max=5.14D-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 -- -1.17042 -1.10101 -1.08263 -1.01656 -0.99020 Alpha occ. eigenvalues -- -0.90390 -0.84754 -0.77476 -0.75055 -0.71701 Alpha occ. eigenvalues -- -0.63540 -0.61216 -0.59180 -0.56564 -0.54696 Alpha occ. eigenvalues -- -0.54126 -0.52939 -0.51824 -0.51246 -0.49642 Alpha occ. eigenvalues -- -0.48085 -0.45681 -0.44753 -0.43498 -0.42972 Alpha occ. eigenvalues -- -0.39925 -0.37764 -0.34510 -0.31038 Alpha virt. eigenvalues -- -0.03520 -0.01744 0.02054 0.03128 0.04156 Alpha virt. eigenvalues -- 0.08919 0.09997 0.14102 0.14234 0.15921 Alpha virt. eigenvalues -- 0.16792 0.18101 0.18663 0.19130 0.20455 Alpha virt. eigenvalues -- 0.20631 0.20964 0.21163 0.21435 0.22156 Alpha virt. eigenvalues -- 0.22335 0.22477 0.23717 0.27462 0.28422 Alpha virt. eigenvalues -- 0.28977 0.29572 0.32654 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17042 -1.10101 -1.08263 -1.01656 -0.99020 1 1 C 1S 0.00672 0.27179 -0.19541 0.37674 -0.14088 2 1PX -0.00464 -0.07968 0.04664 -0.01867 0.09284 3 1PY 0.00184 0.05804 -0.03847 0.06049 0.10551 4 1PZ 0.00200 0.04001 -0.02414 0.00987 -0.04581 5 2 C 1S 0.01757 0.29544 -0.18341 0.15798 -0.36673 6 1PX -0.00927 0.00412 -0.02418 0.15966 0.05044 7 1PY 0.00752 0.10738 -0.05843 0.02060 -0.01227 8 1PZ 0.00307 -0.00229 0.01007 -0.07883 -0.02453 9 3 C 1S 0.06086 0.37338 -0.14684 -0.26412 -0.32807 10 1PX -0.02723 0.03625 -0.05410 0.15109 0.04120 11 1PY 0.00751 0.04754 -0.00033 -0.07094 0.18922 12 1PZ -0.00136 -0.03214 0.02120 -0.06494 -0.00467 13 4 C 1S 0.04336 0.37702 -0.13235 -0.29988 0.26659 14 1PX -0.02030 0.00897 -0.05725 0.17289 0.04870 15 1PY -0.01099 -0.05481 0.03365 -0.02656 0.20916 16 1PZ 0.00159 -0.02361 0.01860 -0.07362 -0.03522 17 5 C 1S 0.01056 0.29816 -0.17706 0.12037 0.39344 18 1PX -0.00652 -0.03367 -0.00604 0.14331 -0.02154 19 1PY -0.00445 -0.09725 0.06329 -0.08588 0.00354 20 1PZ 0.00225 0.01586 0.00064 -0.07158 0.01119 21 6 C 1S 0.00564 0.26681 -0.19031 0.35333 0.20130 22 1PX -0.00409 -0.09488 0.05637 -0.03543 -0.05582 23 1PY -0.00084 -0.02153 0.01837 -0.06349 0.12944 24 1PZ 0.00173 0.04782 -0.02923 0.01811 0.02905 25 7 H 1S 0.05110 0.06318 -0.01182 -0.13361 -0.09762 26 8 H 1S 0.00115 0.07802 -0.06028 0.14541 -0.05760 27 9 H 1S 0.00666 0.08988 -0.05636 0.04266 -0.16911 28 10 C 1S 0.08313 0.17237 -0.04743 -0.29113 -0.31341 29 1PX -0.01459 0.08822 -0.03001 -0.06916 -0.10634 30 1PY 0.02672 0.04837 0.00266 -0.06654 0.00898 31 1PZ -0.02409 -0.03419 0.00875 0.01694 0.04110 32 11 C 1S 0.03798 0.20587 -0.01177 -0.36135 0.29186 33 1PX -0.00873 0.05325 -0.04590 -0.05299 0.08724 34 1PY -0.02398 -0.07820 0.00593 0.08576 -0.00939 35 1PZ -0.00524 -0.03062 -0.00657 0.00471 -0.03592 36 12 H 1S 0.00296 0.09309 -0.05347 0.02472 0.18149 37 13 H 1S 0.00086 0.07550 -0.05784 0.13428 0.08130 38 14 H 1S 0.00871 0.06941 -0.00420 -0.12819 0.13969 39 15 S 1S 0.62237 -0.02184 0.05071 0.03790 -0.00980 40 1PX -0.15883 0.18034 0.26891 -0.00400 -0.03740 41 1PY 0.11398 0.12904 0.30872 0.08934 0.01626 42 1PZ 0.12545 -0.01011 -0.04370 -0.04287 -0.01230 43 1D 0 -0.05502 0.00165 -0.01142 -0.01100 -0.00259 44 1D+1 -0.02873 0.01879 0.02640 -0.00227 -0.00438 45 1D-1 -0.00791 0.00939 0.01677 0.00118 0.00206 46 1D+2 0.00771 -0.03101 -0.06789 -0.01787 0.00376 47 1D-2 0.07627 -0.00418 0.00946 0.01043 0.00574 48 16 O 1S 0.39473 0.24161 0.57955 0.14575 0.03240 49 1PX -0.10523 0.01484 -0.05196 -0.07042 0.02200 50 1PY -0.20907 -0.06569 -0.16982 -0.05212 0.01773 51 1PZ 0.00884 0.01554 -0.01416 -0.05395 0.01968 52 17 O 1S 0.48921 -0.28319 -0.46209 -0.03927 0.04958 53 1PX 0.23907 -0.08303 -0.12430 -0.01061 0.00356 54 1PY 0.11983 -0.02695 -0.02228 0.01166 0.00925 55 1PZ -0.06803 0.03631 0.04755 -0.00838 -0.00826 56 18 H 1S 0.02999 0.08164 0.01073 -0.15898 0.08874 57 19 H 1S 0.02994 0.05240 -0.02340 -0.09704 -0.13999 6 7 8 9 10 O O O O O Eigenvalues -- -0.90390 -0.84754 -0.77476 -0.75055 -0.71701 1 1 C 1S 0.31596 0.25581 0.11510 0.12818 -0.20383 2 1PX -0.07777 0.18178 0.14349 -0.00453 -0.05685 3 1PY -0.16079 0.09888 0.16767 -0.11933 0.13252 4 1PZ 0.03858 -0.09346 -0.07033 -0.00058 0.02846 5 2 C 1S 0.26598 -0.21135 -0.29913 -0.01973 0.13342 6 1PX 0.18168 0.11189 0.03094 0.14987 -0.20593 7 1PY -0.02921 -0.04714 0.19675 -0.05631 0.03291 8 1PZ -0.08987 -0.06178 -0.01113 -0.08319 0.10220 9 3 C 1S -0.15958 -0.15819 0.18665 -0.16675 0.14131 10 1PX 0.14322 -0.23994 0.01179 -0.05174 0.11372 11 1PY 0.04264 -0.04443 0.32366 0.06354 -0.11376 12 1PZ -0.05897 0.10713 0.00609 0.00229 -0.07530 13 4 C 1S 0.09142 -0.21083 0.23564 0.11230 -0.16888 14 1PX -0.15022 -0.18194 -0.09569 0.07523 -0.12698 15 1PY 0.13230 0.10032 -0.27681 0.10803 -0.07066 16 1PZ 0.06514 0.08355 0.05791 -0.02737 0.07219 17 5 C 1S -0.29904 -0.16524 -0.27995 0.08647 -0.11152 18 1PX -0.13738 0.16504 -0.07074 -0.13354 0.20938 19 1PY 0.04383 -0.01895 -0.18620 0.06525 -0.06059 20 1PZ 0.06753 -0.08922 0.03939 0.07251 -0.10861 21 6 C 1S -0.24209 0.31856 0.08994 -0.15485 0.20052 22 1PX 0.04285 0.12925 0.06705 -0.04870 0.07500 23 1PY -0.20951 -0.12520 -0.23008 -0.04938 0.11630 24 1PZ -0.02341 -0.06822 -0.03360 0.02518 -0.03888 25 7 H 1S -0.12578 0.21356 -0.07117 0.10316 -0.18458 26 8 H 1S 0.16001 0.17148 0.06369 0.10109 -0.17527 27 9 H 1S 0.11148 -0.08105 -0.25465 0.00314 0.06951 28 10 C 1S -0.32142 0.33671 -0.16507 0.09820 -0.24759 29 1PX -0.04154 -0.08771 0.06399 -0.15492 0.12847 30 1PY -0.00210 0.00652 0.15693 -0.00297 0.03383 31 1PZ 0.01266 0.05242 -0.02819 0.01527 -0.11275 32 11 C 1S 0.38287 0.25368 -0.15228 -0.07596 0.21874 33 1PX 0.01071 -0.10307 0.04551 0.13810 -0.12527 34 1PY 0.00594 0.03894 -0.18529 -0.04264 0.09335 35 1PZ 0.00112 0.05598 0.00175 -0.00208 0.10920 36 12 H 1S -0.12397 -0.06398 -0.24653 0.06181 -0.06237 37 13 H 1S -0.11605 0.20295 0.04460 -0.11003 0.16160 38 14 H 1S 0.17773 0.12476 -0.17671 -0.05705 0.13559 39 15 S 1S -0.04123 0.00746 0.03966 0.43659 0.28329 40 1PX -0.04135 0.04139 0.00330 0.07473 0.00190 41 1PY 0.01326 -0.04923 0.01477 -0.03128 -0.00092 42 1PZ -0.01169 0.06425 -0.02099 -0.00770 -0.03835 43 1D 0 -0.00203 0.01102 -0.00307 0.00741 0.00031 44 1D+1 -0.00437 0.00649 -0.00018 0.00648 0.00159 45 1D-1 0.00407 0.00185 0.00014 -0.00295 0.00669 46 1D+2 0.00669 0.00541 0.00049 -0.00956 0.00303 47 1D-2 0.00511 -0.00898 0.00375 -0.00727 -0.00234 48 16 O 1S 0.05102 -0.03837 -0.06980 -0.43048 -0.26728 49 1PX 0.04101 0.05012 -0.01770 -0.09733 -0.04961 50 1PY 0.04234 0.02356 -0.05809 -0.25922 -0.13804 51 1PZ 0.04317 0.07275 -0.02773 -0.05416 0.02202 52 17 O 1S 0.06889 -0.03690 -0.02254 -0.43092 -0.26496 53 1PX -0.00692 0.01445 0.00755 0.19908 0.14079 54 1PY 0.00708 -0.01322 0.01041 0.05826 0.06614 55 1PZ -0.00739 0.02444 -0.01358 -0.05178 -0.07039 56 18 H 1S 0.16607 0.18606 -0.07718 -0.08733 0.18386 57 19 H 1S -0.14149 0.16264 -0.17443 0.06983 -0.15461 11 12 13 14 15 O O O O O Eigenvalues -- -0.63540 -0.61216 -0.59180 -0.56564 -0.54696 1 1 C 1S 0.02996 -0.03072 0.18228 0.00328 -0.02954 2 1PX 0.27629 -0.11807 0.11929 0.01187 0.10773 3 1PY -0.17771 -0.27819 -0.12950 -0.00203 -0.09860 4 1PZ 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0.82393 26 8 H 1S 0.85958 27 9 H 1S 0.84003 28 10 C 1S 1.12768 29 1PX 1.08600 30 1PY 1.17132 31 1PZ 1.16255 32 11 C 1S 1.13794 33 1PX 0.95213 34 1PY 1.06816 35 1PZ 0.90994 36 12 H 1S 0.85832 37 13 H 1S 0.84603 38 14 H 1S 0.85325 39 15 S 1S 1.88313 40 1PX 0.80076 41 1PY 0.82683 42 1PZ 0.82588 43 1D 0 0.07415 44 1D+1 0.05239 45 1D-1 0.04523 46 1D+2 0.09519 47 1D-2 0.20517 48 16 O 1S 1.88490 49 1PX 1.61485 50 1PY 1.50718 51 1PZ 1.62134 52 17 O 1S 1.87458 53 1PX 1.49249 54 1PY 1.62077 55 1PZ 1.63709 56 18 H 1S 0.85554 57 19 H 1S 0.82483 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260578 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793173 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.161497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.064465 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.225873 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 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 0.823927 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859581 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840034 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.547560 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.068171 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858322 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846029 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.853248 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808737 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628275 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624925 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855536 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.824834 Mulliken charges: 1 1 C -0.055236 2 C -0.260578 3 C 0.206827 4 C -0.161497 5 C -0.064465 6 C -0.225873 7 H 0.176073 8 H 0.140419 9 H 0.159966 10 C -0.547560 11 C -0.068171 12 H 0.141678 13 H 0.153971 14 H 0.146752 15 S 1.191263 16 O -0.628275 17 O -0.624925 18 H 0.144464 19 H 0.175166 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085184 2 C -0.100612 3 C 0.206827 4 C -0.161497 5 C 0.077213 6 C -0.071902 10 C -0.196321 11 C 0.223046 15 S 1.191263 16 O -0.628275 17 O -0.624925 APT charges: 1 1 C -0.055236 2 C -0.260578 3 C 0.206827 4 C -0.161497 5 C -0.064465 6 C -0.225873 7 H 0.176073 8 H 0.140419 9 H 0.159966 10 C -0.547560 11 C -0.068171 12 H 0.141678 13 H 0.153971 14 H 0.146752 15 S 1.191263 16 O -0.628275 17 O -0.624925 18 H 0.144464 19 H 0.175166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085184 2 C -0.100612 3 C 0.206827 4 C -0.161497 5 C 0.077213 6 C -0.071902 10 C -0.196321 11 C 0.223046 15 S 1.191263 16 O -0.628275 17 O -0.624925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4868 Y= 0.7136 Z= -0.5267 Tot= 2.6402 N-N= 3.374524081380D+02 E-N=-6.034262225346D+02 KE=-3.431254569945D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170422 -0.901229 2 O -1.101011 -1.064852 3 O -1.082632 -0.909739 4 O -1.016557 -1.013759 5 O -0.990202 -1.003147 6 O -0.903897 -0.908362 7 O -0.847540 -0.860542 8 O -0.774761 -0.776519 9 O -0.750552 -0.651178 10 O -0.717011 -0.690079 11 O -0.635403 -0.620700 12 O -0.612162 -0.578207 13 O -0.591802 -0.608623 14 O -0.565637 -0.452009 15 O -0.546960 -0.407732 16 O -0.541259 -0.436452 17 O -0.529386 -0.525364 18 O -0.518244 -0.431598 19 O -0.512457 -0.528379 20 O -0.496425 -0.472593 21 O -0.480845 -0.444223 22 O -0.456814 -0.436942 23 O -0.447531 -0.340449 24 O -0.434976 -0.429504 25 O -0.429720 -0.288288 26 O -0.399249 -0.383927 27 O -0.377643 -0.365157 28 O -0.345104 -0.287813 29 O -0.310376 -0.338906 30 V -0.035195 -0.290383 31 V -0.017435 -0.168652 32 V 0.020542 -0.145280 33 V 0.031280 -0.252839 34 V 0.041564 -0.204989 35 V 0.089189 -0.176523 36 V 0.099972 -0.099864 37 V 0.141018 -0.213586 38 V 0.142345 -0.210128 39 V 0.159213 -0.224038 40 V 0.167924 -0.197444 41 V 0.181006 -0.222628 42 V 0.186625 -0.205004 43 V 0.191302 -0.215197 44 V 0.204551 -0.220714 45 V 0.206312 -0.235846 46 V 0.209639 -0.256895 47 V 0.211628 -0.242000 48 V 0.214348 -0.238750 49 V 0.221557 -0.221166 50 V 0.223355 -0.212047 51 V 0.224770 -0.223845 52 V 0.237169 -0.256630 53 V 0.274620 -0.063021 54 V 0.284218 -0.119554 55 V 0.289768 -0.096900 56 V 0.295721 -0.102120 57 V 0.326535 -0.035546 Total kinetic energy from orbitals=-3.431254569945D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 129.828 15.561 106.915 -17.355 -1.708 38.747 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 0.000012169 -0.000002088 0.000001483 2 6 -0.000017181 0.000014514 -0.000012211 3 6 0.000005943 0.000002840 0.000007279 4 6 -0.000012234 -0.000014627 0.000009632 5 6 -0.000018984 0.000004166 0.000001295 6 6 0.000001534 0.000000443 0.000006287 7 1 0.000000888 -0.000011018 0.000004996 8 1 0.000000928 -0.000002054 0.000001168 9 1 0.000003563 -0.000010251 -0.000007102 10 6 0.002556909 -0.001728329 -0.003146990 11 6 0.000502579 0.000188391 -0.000514750 12 1 0.000001864 0.000001256 -0.000005632 13 1 -0.000000332 0.000000172 0.000002970 14 1 0.000002877 0.000003137 -0.000008388 15 16 -0.002564444 0.001717718 0.003163145 16 8 -0.000474452 -0.000172035 0.000496874 17 8 0.000004157 0.000011491 -0.000002780 18 1 -0.000002620 0.000007015 0.000004283 19 1 -0.000003164 -0.000010741 -0.000001558 ------------------------------------------------------------------- Cartesian Forces: Max 0.003163145 RMS 0.000837897 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 0.012093146 RMS 0.002414907 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 --- -0.08268 0.00701 0.00843 0.00903 0.01118 Eigenvalues --- 0.01644 0.01982 0.02270 0.02291 0.02451 Eigenvalues --- 0.02537 0.02796 0.03045 0.03273 0.04317 Eigenvalues --- 0.04949 0.06417 0.07039 0.07889 0.08449 Eigenvalues --- 0.10270 0.10708 0.10927 0.10958 0.11180 Eigenvalues --- 0.11213 0.14185 0.14844 0.15029 0.16482 Eigenvalues --- 0.19962 0.23681 0.25814 0.26250 0.26373 Eigenvalues --- 0.26662 0.27392 0.27502 0.27953 0.28059 Eigenvalues --- 0.29309 0.40535 0.41574 0.42467 0.45487 Eigenvalues --- 0.49586 0.61796 0.63765 0.66957 0.70753 Eigenvalues --- 0.85586 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71283 -0.30715 -0.25873 0.21330 0.18633 A28 R7 D30 R9 D26 1 -0.16312 0.15653 0.14090 0.14007 0.13600 RFO step: Lambda0=9.193535423D-04 Lambda=-1.29346309D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02732429 RMS(Int)= 0.00036864 Iteration 2 RMS(Cart)= 0.00051661 RMS(Int)= 0.00015984 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00015984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56051 0.00031 0.00000 -0.00139 -0.00139 2.55912 R2 2.73372 0.00054 0.00000 0.00267 0.00267 2.73639 R3 2.05994 0.00000 0.00000 0.00018 0.00018 2.06011 R4 2.76018 -0.00019 0.00000 0.00096 0.00096 2.76114 R5 2.05805 -0.00001 0.00000 0.00037 0.00037 2.05842 R6 2.75138 -0.00203 0.00000 0.00649 0.00649 2.75787 R7 2.59353 0.00059 0.00000 -0.00087 -0.00087 2.59266 R8 2.75137 -0.00031 0.00000 0.00556 0.00556 2.75693 R9 2.60123 -0.00215 0.00000 -0.01190 -0.01190 2.58933 R10 2.56137 0.00022 0.00000 -0.00249 -0.00249 2.55888 R11 2.06086 0.00000 0.00000 0.00016 0.00016 2.06102 R12 2.05492 0.00000 0.00000 0.00051 0.00051 2.05543 R13 2.04695 0.00001 0.00000 0.00368 0.00368 2.05062 R14 2.04332 -0.00001 0.00000 0.00244 0.00244 2.04576 R15 2.04935 0.00000 0.00000 -0.00165 -0.00165 2.04771 R16 3.78709 -0.00417 0.00000 0.13789 0.13789 3.92498 R17 2.04975 0.00000 0.00000 -0.00180 -0.00180 2.04795 R18 2.75562 0.00042 0.00000 -0.00864 -0.00864 2.74698 R19 2.69629 0.00001 0.00000 0.00227 0.00227 2.69856 A1 2.10851 0.00010 0.00000 0.00023 0.00023 2.10874 A2 2.12048 -0.00005 0.00000 0.00067 0.00067 2.12115 A3 2.05419 -0.00005 0.00000 -0.00089 -0.00089 2.05330 A4 2.12192 -0.00062 0.00000 0.00066 0.00066 2.12259 A5 2.11842 0.00033 0.00000 0.00002 0.00002 2.11844 A6 2.04266 0.00030 0.00000 -0.00067 -0.00067 2.04199 A7 2.05066 0.00032 0.00000 0.00033 0.00033 2.05099 A8 2.10279 0.00223 0.00000 -0.00006 -0.00006 2.10273 A9 2.12326 -0.00271 0.00000 -0.00058 -0.00058 2.12268 A10 2.06499 0.00103 0.00000 -0.00291 -0.00291 2.06208 A11 2.10659 -0.00582 0.00000 0.00387 0.00386 2.11045 A12 2.10282 0.00464 0.00000 -0.00025 -0.00025 2.10257 A13 2.12313 -0.00087 0.00000 0.00081 0.00082 2.12395 A14 2.04391 0.00043 0.00000 -0.00203 -0.00203 2.04188 A15 2.11607 0.00043 0.00000 0.00123 0.00123 2.11730 A16 2.09666 0.00001 0.00000 0.00093 0.00093 2.09758 A17 2.05979 0.00000 0.00000 -0.00140 -0.00140 2.05839 A18 2.12674 0.00000 0.00000 0.00047 0.00047 2.12721 A19 2.15091 -0.00001 0.00000 -0.00434 -0.00443 2.14649 A20 2.12783 0.00000 0.00000 -0.00138 -0.00146 2.12636 A21 1.94982 0.00001 0.00000 -0.00177 -0.00186 1.94796 A22 2.12665 0.00128 0.00000 0.00493 0.00463 2.13128 A23 1.69321 -0.00937 0.00000 -0.02291 -0.02273 1.67047 A24 2.15758 -0.00053 0.00000 0.00763 0.00665 2.16423 A25 1.70224 0.00729 0.00000 0.02294 0.02298 1.72523 A26 1.98148 -0.00022 0.00000 -0.00240 -0.00262 1.97886 A27 1.48558 0.00016 0.00000 -0.05003 -0.04989 1.43569 A28 2.24850 0.00003 0.00000 -0.00185 -0.00185 2.24665 A29 2.14281 -0.01209 0.00000 -0.01405 -0.01405 2.12876 D1 -0.02073 -0.00048 0.00000 0.00047 0.00047 -0.02026 D2 -3.14119 -0.00091 0.00000 -0.00022 -0.00022 -3.14141 D3 3.12189 0.00009 0.00000 0.00040 0.00040 3.12229 D4 0.00143 -0.00035 0.00000 -0.00030 -0.00030 0.00114 D5 0.00480 0.00036 0.00000 0.00033 0.00033 0.00513 D6 -3.13504 0.00046 0.00000 0.00052 0.00052 -3.13451 D7 -3.13778 -0.00018 0.00000 0.00040 0.00040 -3.13738 D8 0.00557 -0.00008 0.00000 0.00059 0.00059 0.00616 D9 0.00946 -0.00026 0.00000 -0.00007 -0.00007 0.00939 D10 3.03096 -0.00187 0.00000 -0.00298 -0.00297 3.02799 D11 3.13080 0.00016 0.00000 0.00061 0.00061 3.13140 D12 -0.13089 -0.00146 0.00000 -0.00230 -0.00230 -0.13319 D13 0.01643 0.00110 0.00000 -0.00112 -0.00112 0.01531 D14 3.01674 0.00029 0.00000 0.00453 0.00453 3.02127 D15 -3.00357 0.00237 0.00000 0.00178 0.00178 -3.00179 D16 -0.00326 0.00156 0.00000 0.00743 0.00743 0.00417 D17 2.77690 0.00073 0.00000 -0.00611 -0.00610 2.77081 D18 0.01350 0.00073 0.00000 0.01925 0.01924 0.03274 D19 -0.48986 -0.00073 0.00000 -0.00907 -0.00906 -0.49892 D20 3.02992 -0.00073 0.00000 0.01629 0.01628 3.04620 D21 -0.03264 -0.00124 0.00000 0.00197 0.00196 -0.03067 D22 3.12150 -0.00083 0.00000 0.00094 0.00093 3.12243 D23 -3.03326 0.00044 0.00000 -0.00402 -0.00401 -3.03727 D24 0.12088 0.00086 0.00000 -0.00505 -0.00504 0.11584 D25 -2.90583 0.00363 0.00000 0.00981 0.00985 -2.89598 D26 -1.10102 0.00654 0.00000 0.02360 0.02364 -1.07738 D27 0.44859 0.00047 0.00000 -0.05107 -0.05116 0.39744 D28 0.09141 0.00249 0.00000 0.01538 0.01543 0.10684 D29 1.89622 0.00540 0.00000 0.02917 0.02922 1.92544 D30 -2.83735 -0.00067 0.00000 -0.04550 -0.04558 -2.88293 D31 0.02233 0.00050 0.00000 -0.00153 -0.00153 0.02080 D32 -3.12109 0.00040 0.00000 -0.00174 -0.00174 -3.12282 D33 -3.13232 0.00007 0.00000 -0.00048 -0.00048 -3.13280 D34 0.00744 -0.00003 0.00000 -0.00069 -0.00068 0.00676 D35 1.00649 -0.00063 0.00000 -0.01269 -0.01204 0.99445 D36 -3.12049 0.00016 0.00000 -0.00768 -0.00758 -3.12807 D37 -1.14593 -0.00031 0.00000 -0.01631 -0.01706 -1.16300 D38 1.78637 0.00000 0.00000 0.02820 0.02820 1.81457 Item Value Threshold Converged? Maximum Force 0.012093 0.000450 NO RMS Force 0.002415 0.000300 NO Maximum Displacement 0.120799 0.001800 NO RMS Displacement 0.027559 0.001200 NO Predicted change in Energy=-1.954859D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737157 1.094150 -0.475400 2 6 0 -1.591808 1.541787 0.091814 3 6 0 -0.595245 0.621369 0.634579 4 6 0 -0.871936 -0.807999 0.533557 5 6 0 -2.109503 -1.225195 -0.116657 6 6 0 -3.004737 -0.324581 -0.586806 7 1 0 1.238411 0.541204 1.780085 8 1 0 -3.487897 1.782539 -0.863950 9 1 0 -1.381366 2.606854 0.180436 10 6 0 0.613737 1.090080 1.082908 11 6 0 0.072069 -1.734825 0.890402 12 1 0 -2.288519 -2.297948 -0.198243 13 1 0 -3.936262 -0.632101 -1.056646 14 1 0 -0.016661 -2.780599 0.620826 15 16 0 1.980004 0.203966 -0.601257 16 8 0 1.475256 -1.157251 -0.527854 17 8 0 3.243075 0.712775 -0.171148 18 1 0 0.892147 -1.533923 1.569799 19 1 0 0.854481 2.145528 1.077582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354229 0.000000 3 C 2.458326 1.461131 0.000000 4 C 2.848722 2.496968 1.459402 0.000000 5 C 2.429405 2.822704 2.503423 1.458905 0.000000 6 C 1.448036 2.437257 2.862212 2.457183 1.354101 7 H 4.604139 3.444062 2.163539 2.797810 4.233948 8 H 1.090165 2.136960 3.458517 3.937914 3.391884 9 H 2.134610 1.089269 2.183205 3.470653 3.911910 10 C 3.695516 2.459825 1.371979 2.472188 3.770343 11 C 4.214293 3.760640 2.462194 1.370215 2.456246 12 H 3.432844 3.913196 3.476087 2.182244 1.090643 13 H 2.180744 3.397237 3.948903 3.456846 2.138315 14 H 4.859680 4.630763 3.450845 2.151804 2.709825 15 S 4.802070 3.876591 2.886767 3.231940 4.359060 16 O 4.776608 4.132272 2.966768 2.599592 3.608905 17 O 6.000100 4.912484 3.923041 4.443273 5.692871 18 H 4.925592 4.220718 2.780693 2.170887 3.456783 19 H 4.051791 2.705655 2.149655 3.464072 4.644693 6 7 8 9 10 6 C 0.000000 7 H 4.935185 0.000000 8 H 2.179496 5.556061 0.000000 9 H 3.437630 3.699867 2.491527 0.000000 10 C 4.228778 1.085144 4.592729 2.663738 0.000000 11 C 3.692921 2.707803 5.303108 4.633216 2.882802 12 H 2.134977 4.941032 4.304886 5.002339 4.641462 13 H 1.087685 6.016721 2.463463 4.306819 5.314706 14 H 4.052036 3.735433 5.922522 5.575035 3.948807 15 S 5.012705 2.516839 5.697266 4.205202 2.342711 16 O 4.557098 2.875313 5.778253 4.778121 2.896077 17 O 6.346970 2.802753 6.850573 5.009651 2.937419 18 H 4.615101 2.114301 6.008897 4.923944 2.683275 19 H 4.874954 1.792977 4.770487 2.452897 1.082569 11 12 13 14 15 11 C 0.000000 12 H 2.659818 0.000000 13 H 4.590612 2.495388 0.000000 14 H 1.083600 2.462756 4.774226 0.000000 15 S 3.102285 4.964099 5.992379 3.793123 0.000000 16 O 2.077011 3.946623 5.462594 2.486069 1.453640 17 O 4.144021 6.297914 7.357696 4.843219 1.428016 18 H 1.083730 3.718379 5.570012 1.811266 2.986164 19 H 3.962870 5.590228 5.934760 5.023369 2.802671 16 17 18 19 16 O 0.000000 17 O 2.597965 0.000000 18 H 2.209536 3.688552 0.000000 19 H 3.724397 3.052456 3.712419 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.717597 -1.140544 -0.449620 2 6 0 1.563650 -1.555424 0.125024 3 6 0 0.582871 -0.605955 0.646064 4 6 0 0.885124 0.815760 0.514816 5 6 0 2.130850 1.196783 -0.141987 6 6 0 3.010566 0.270477 -0.591037 7 1 0 -1.250692 -0.468545 1.786269 8 1 0 3.456506 -1.850381 -0.821916 9 1 0 1.334143 -2.614424 0.236157 10 6 0 -0.634906 -1.043331 1.102190 11 6 0 -0.042726 1.766694 0.849936 12 1 0 2.329064 2.264178 -0.246308 13 1 0 3.948089 0.551194 -1.065702 14 1 0 0.065002 2.804676 0.558086 15 16 0 -1.982774 -0.169549 -0.603111 16 8 0 -1.453962 1.183743 -0.558097 17 8 0 -3.255319 -0.646439 -0.164437 18 1 0 -0.867218 1.595086 1.532017 19 1 0 -0.894405 -2.094201 1.119135 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0140662 0.6914416 0.5923772 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 337.3956774921 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 TS berny pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.013286 0.000026 0.005452 Ang= 1.65 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) = -0.372391243474E-02 A.U. after 16 cycles NFock= 15 Conv=0.32D-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 -0.000090032 -0.000129396 -0.000044608 2 6 0.000139098 -0.000036945 0.000106823 3 6 -0.000480008 -0.000175879 -0.000046380 4 6 -0.000585617 0.000562347 -0.000283990 5 6 0.000164290 -0.000015902 0.000151580 6 6 -0.000061554 0.000167780 -0.000031220 7 1 -0.000078403 0.000016940 0.000186352 8 1 0.000002249 0.000000991 -0.000000894 9 1 -0.000002693 -0.000001888 -0.000001872 10 6 0.000356767 0.000008557 -0.000068999 11 6 0.000712257 -0.000118971 -0.000334565 12 1 -0.000000701 0.000002295 -0.000002891 13 1 0.000005989 -0.000000391 -0.000002841 14 1 -0.000118792 -0.000168230 0.000174227 15 16 0.000154709 0.000466400 -0.000239005 16 8 -0.000200807 -0.000667450 0.000199246 17 8 0.000090900 0.000012814 0.000025382 18 1 0.000065145 -0.000016848 0.000092300 19 1 -0.000072797 0.000093775 0.000121356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712257 RMS 0.000225559 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 0.000796135 RMS 0.000178893 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 --- -0.08319 0.00700 0.00838 0.00902 0.01118 Eigenvalues --- 0.01657 0.01953 0.02275 0.02286 0.02462 Eigenvalues --- 0.02601 0.02784 0.03047 0.03263 0.04318 Eigenvalues --- 0.04949 0.06415 0.07040 0.07889 0.08454 Eigenvalues --- 0.10272 0.10712 0.10941 0.10996 0.11188 Eigenvalues --- 0.11215 0.14184 0.14844 0.15028 0.16482 Eigenvalues --- 0.19973 0.23693 0.25815 0.26250 0.26373 Eigenvalues --- 0.26661 0.27393 0.27502 0.27954 0.28059 Eigenvalues --- 0.29293 0.40534 0.41579 0.42470 0.45486 Eigenvalues --- 0.49616 0.61837 0.63765 0.66972 0.70758 Eigenvalues --- 0.85904 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.71269 -0.30640 -0.25656 0.21079 0.18879 A28 R7 D30 D26 R9 1 -0.16231 0.15580 0.14105 0.13935 0.13736 RFO step: Lambda0=2.508642862D-07 Lambda=-9.43196501D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00288750 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55912 0.00007 0.00000 0.00009 0.00009 2.55921 R2 2.73639 -0.00014 0.00000 -0.00011 -0.00011 2.73628 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76114 -0.00010 0.00000 -0.00010 -0.00010 2.76103 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75787 -0.00011 0.00000 -0.00018 -0.00018 2.75769 R7 2.59266 0.00030 0.00000 -0.00015 -0.00015 2.59251 R8 2.75693 -0.00012 0.00000 -0.00047 -0.00047 2.75646 R9 2.58933 0.00080 0.00000 0.00080 0.00080 2.59013 R10 2.55888 0.00009 0.00000 0.00019 0.00019 2.55907 R11 2.06102 0.00000 0.00000 -0.00001 -0.00001 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.05062 0.00007 0.00000 -0.00013 -0.00013 2.05050 R14 2.04576 0.00007 0.00000 0.00005 0.00005 2.04581 R15 2.04771 0.00013 0.00000 0.00034 0.00034 2.04804 R16 3.92498 -0.00001 0.00000 -0.00159 -0.00159 3.92339 R17 2.04795 0.00010 0.00000 0.00042 0.00042 2.04838 R18 2.74698 0.00054 0.00000 0.00079 0.00079 2.74777 R19 2.69856 0.00009 0.00000 -0.00025 -0.00025 2.69831 A1 2.10874 -0.00003 0.00000 0.00006 0.00006 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05330 0.00002 0.00000 0.00002 0.00002 2.05332 A4 2.12259 0.00002 0.00000 -0.00013 -0.00013 2.12246 A5 2.11844 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04210 A7 2.05099 0.00002 0.00000 -0.00002 -0.00002 2.05096 A8 2.10273 -0.00006 0.00000 0.00039 0.00039 2.10312 A9 2.12268 0.00005 0.00000 -0.00025 -0.00025 2.12243 A10 2.06208 -0.00001 0.00000 0.00027 0.00027 2.06235 A11 2.11045 0.00019 0.00000 -0.00042 -0.00042 2.11003 A12 2.10257 -0.00017 0.00000 0.00045 0.00045 2.10302 A13 2.12395 0.00003 0.00000 -0.00014 -0.00014 2.12381 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04207 A15 2.11730 -0.00002 0.00000 -0.00004 -0.00004 2.11726 A16 2.09758 -0.00003 0.00000 -0.00001 -0.00001 2.09757 A17 2.05839 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12721 0.00001 0.00000 -0.00005 -0.00005 2.12716 A19 2.14649 -0.00007 0.00000 0.00007 0.00007 2.14655 A20 2.12636 -0.00005 0.00000 -0.00009 -0.00009 2.12627 A21 1.94796 0.00003 0.00000 -0.00001 -0.00001 1.94795 A22 2.13128 -0.00004 0.00000 0.00015 0.00014 2.13142 A23 1.67047 0.00063 0.00000 0.00272 0.00272 1.67319 A24 2.16423 0.00002 0.00000 0.00001 0.00001 2.16424 A25 1.72523 -0.00034 0.00000 0.00292 0.00291 1.72814 A26 1.97886 -0.00002 0.00000 -0.00078 -0.00078 1.97808 A27 1.43569 -0.00003 0.00000 -0.00156 -0.00156 1.43413 A28 2.24665 -0.00005 0.00000 0.00008 0.00008 2.24673 A29 2.12876 0.00054 0.00000 -0.00076 -0.00076 2.12801 D1 -0.02026 0.00004 0.00000 0.00012 0.00012 -0.02013 D2 -3.14141 0.00007 0.00000 0.00006 0.00006 -3.14135 D3 3.12229 -0.00001 0.00000 0.00004 0.00004 3.12233 D4 0.00114 0.00003 0.00000 -0.00002 -0.00002 0.00111 D5 0.00513 -0.00003 0.00000 -0.00025 -0.00025 0.00488 D6 -3.13451 -0.00003 0.00000 -0.00024 -0.00024 -3.13476 D7 -3.13738 0.00001 0.00000 -0.00017 -0.00017 -3.13755 D8 0.00616 0.00001 0.00000 -0.00017 -0.00017 0.00599 D9 0.00939 0.00002 0.00000 0.00058 0.00058 0.00997 D10 3.02799 0.00014 0.00000 0.00170 0.00170 3.02969 D11 3.13140 -0.00001 0.00000 0.00064 0.00064 3.13204 D12 -0.13319 0.00011 0.00000 0.00176 0.00176 -0.13142 D13 0.01531 -0.00009 0.00000 -0.00112 -0.00112 0.01419 D14 3.02127 0.00001 0.00000 0.00139 0.00139 3.02266 D15 -3.00179 -0.00020 0.00000 -0.00231 -0.00231 -3.00410 D16 0.00417 -0.00010 0.00000 0.00021 0.00021 0.00438 D17 2.77081 -0.00022 0.00000 0.00099 0.00099 2.77179 D18 0.03274 0.00007 0.00000 0.00107 0.00107 0.03381 D19 -0.49892 -0.00010 0.00000 0.00218 0.00218 -0.49674 D20 3.04620 0.00019 0.00000 0.00226 0.00226 3.04846 D21 -0.03067 0.00010 0.00000 0.00104 0.00104 -0.02963 D22 3.12243 0.00006 0.00000 0.00068 0.00068 3.12311 D23 -3.03727 -0.00002 0.00000 -0.00139 -0.00139 -3.03866 D24 0.11584 -0.00006 0.00000 -0.00175 -0.00176 0.11408 D25 -2.89598 -0.00040 0.00000 -0.00802 -0.00802 -2.90400 D26 -1.07738 -0.00040 0.00000 -0.00262 -0.00262 -1.08000 D27 0.39744 -0.00001 0.00000 -0.00268 -0.00268 0.39475 D28 0.10684 -0.00029 0.00000 -0.00546 -0.00546 0.10138 D29 1.92544 -0.00029 0.00000 -0.00007 -0.00006 1.92537 D30 -2.88293 0.00010 0.00000 -0.00013 -0.00013 -2.88306 D31 0.02080 -0.00004 0.00000 -0.00035 -0.00036 0.02044 D32 -3.12282 -0.00004 0.00000 -0.00036 -0.00036 -3.12318 D33 -3.13280 0.00000 0.00000 0.00003 0.00003 -3.13278 D34 0.00676 0.00000 0.00000 0.00002 0.00002 0.00678 D35 0.99445 -0.00006 0.00000 -0.00422 -0.00422 0.99023 D36 -3.12807 -0.00003 0.00000 -0.00271 -0.00271 -3.13078 D37 -1.16300 -0.00002 0.00000 -0.00392 -0.00392 -1.16692 D38 1.81457 0.00002 0.00000 0.00429 0.00429 1.81886 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.011455 0.001800 NO RMS Displacement 0.002890 0.001200 NO Predicted change in Energy=-4.590558D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737719 1.094520 -0.475307 2 6 0 -1.592591 1.542415 0.092265 3 6 0 -0.595739 0.622063 0.634466 4 6 0 -0.871527 -0.807268 0.531811 5 6 0 -2.108947 -1.224759 -0.117935 6 6 0 -3.004703 -0.324201 -0.587482 7 1 0 1.236966 0.540514 1.781223 8 1 0 -3.488718 1.782822 -0.863500 9 1 0 -1.382659 2.607512 0.181492 10 6 0 0.612328 1.090663 1.085125 11 6 0 0.072954 -1.733774 0.889855 12 1 0 -2.287537 -2.297528 -0.200148 13 1 0 -3.936130 -0.631908 -1.057351 14 1 0 -0.017881 -2.780944 0.625733 15 16 0 1.981693 0.200395 -0.604588 16 8 0 1.479007 -1.161777 -0.526591 17 8 0 3.244190 0.712542 -0.177209 18 1 0 0.893181 -1.531869 1.569132 19 1 0 0.851920 2.146413 1.083036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354277 0.000000 3 C 2.458230 1.461076 0.000000 4 C 2.848466 2.496826 1.459309 0.000000 5 C 2.429429 2.822775 2.503329 1.458656 0.000000 6 C 1.447976 2.437288 2.862112 2.456951 1.354200 7 H 4.604017 3.444238 2.163448 2.797014 4.232980 8 H 1.090161 2.136956 3.458409 3.937657 3.391928 9 H 2.134647 1.089250 2.183217 3.470547 3.911963 10 C 3.695644 2.459983 1.371898 2.471866 3.770129 11 C 4.214593 3.760798 2.462182 1.370640 2.456710 12 H 3.432836 3.913261 3.476028 2.182138 1.090635 13 H 2.180714 3.397274 3.948784 3.456584 2.138357 14 H 4.860970 4.632032 3.451731 2.152424 2.710591 15 S 4.805105 3.880996 2.890712 3.232283 4.359040 16 O 4.782707 4.138882 2.972323 2.602095 3.611700 17 O 6.001501 4.914851 3.925819 4.444284 5.693218 18 H 4.925555 4.220357 2.780270 2.171469 3.457352 19 H 4.052213 2.705934 2.149553 3.463864 4.644768 6 7 8 9 10 6 C 0.000000 7 H 4.934597 0.000000 8 H 2.179450 5.556076 0.000000 9 H 3.437629 3.700548 2.491507 0.000000 10 C 4.228755 1.085076 4.592908 2.664086 0.000000 11 C 3.693425 2.705891 5.303414 4.633287 2.882100 12 H 2.135034 4.939882 4.304895 5.002386 4.641226 13 H 1.087665 6.016061 2.463468 4.306830 5.314689 14 H 4.053218 3.733882 5.923890 5.576327 3.949372 15 S 5.013945 2.522379 5.700571 4.210820 2.350079 16 O 4.561677 2.877913 5.784674 4.785191 2.902110 17 O 6.347585 2.809627 6.851901 5.012715 2.943325 18 H 4.615511 2.111383 6.008819 4.923359 2.681569 19 H 4.875255 1.792942 4.770990 2.453312 1.082598 11 12 13 14 15 11 C 0.000000 12 H 2.660421 0.000000 13 H 4.591129 2.495384 0.000000 14 H 1.083778 2.463150 4.775332 0.000000 15 S 3.101235 4.962813 5.993192 3.794782 0.000000 16 O 2.076171 3.947575 5.466824 2.488017 1.454059 17 O 4.144856 6.297702 7.357934 4.846676 1.427882 18 H 1.083954 3.719349 5.570510 1.811139 2.985072 19 H 3.962318 5.590292 5.935128 5.024393 2.812730 16 17 18 19 16 O 0.000000 17 O 2.598271 0.000000 18 H 2.207309 3.689761 0.000000 19 H 3.732058 3.060582 3.710492 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719664 -1.138145 -0.451654 2 6 0 1.566847 -1.555115 0.123861 3 6 0 0.585120 -0.607311 0.645996 4 6 0 0.884775 0.814808 0.514220 5 6 0 2.129417 1.198156 -0.142732 6 6 0 3.010344 0.273320 -0.592738 7 1 0 -1.246733 -0.471639 1.788980 8 1 0 3.459338 -1.846712 -0.824838 9 1 0 1.339123 -2.614504 0.234781 10 6 0 -0.630893 -1.046339 1.104985 11 6 0 -0.044362 1.764099 0.852163 12 1 0 2.325928 2.265879 -0.246829 13 1 0 3.947086 0.555723 -1.067900 14 1 0 0.064099 2.803947 0.566634 15 16 0 -1.984095 -0.168376 -0.604077 16 8 0 -1.458814 1.186550 -0.553628 17 8 0 -3.255242 -0.650508 -0.167522 18 1 0 -0.868295 1.589920 1.534624 19 1 0 -0.888057 -2.097771 1.124386 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0116559 0.6907946 0.5919408 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 337.3170742032 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 TS berny pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000712 -0.000184 -0.000423 Ang= -0.10 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) = -0.372762288225E-02 A.U. after 14 cycles NFock= 13 Conv=0.78D-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 0.000000877 0.000001047 0.000001481 2 6 -0.000002427 0.000003154 -0.000005112 3 6 0.000043325 0.000000033 -0.000014116 4 6 -0.000010997 -0.000023092 0.000023291 5 6 0.000000047 0.000005318 -0.000000515 6 6 0.000001647 -0.000000481 -0.000000060 7 1 0.000008135 0.000007474 -0.000029756 8 1 0.000000266 0.000000008 0.000000085 9 1 0.000000468 0.000000034 -0.000000166 10 6 0.000007706 -0.000031108 -0.000014610 11 6 0.000049970 0.000000991 -0.000033286 12 1 -0.000000516 0.000000270 0.000000151 13 1 -0.000000132 -0.000000267 0.000000363 14 1 -0.000023902 0.000002642 -0.000007256 15 16 -0.000053834 0.000031679 0.000061872 16 8 -0.000005985 0.000028195 0.000041338 17 8 -0.000018242 -0.000000975 0.000000356 18 1 -0.000014727 -0.000000183 0.000004399 19 1 0.000018319 -0.000024740 -0.000028459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061872 RMS 0.000019839 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 0.000283189 RMS 0.000065706 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 --- -0.07958 0.00416 0.00722 0.00896 0.01114 Eigenvalues --- 0.01662 0.01707 0.02190 0.02280 0.02383 Eigenvalues --- 0.02633 0.02771 0.03046 0.03258 0.04320 Eigenvalues --- 0.04951 0.06450 0.07042 0.07894 0.08470 Eigenvalues --- 0.10280 0.10720 0.10945 0.11121 0.11210 Eigenvalues --- 0.11324 0.14187 0.14844 0.15027 0.16482 Eigenvalues --- 0.20019 0.23800 0.25832 0.26251 0.26374 Eigenvalues --- 0.26663 0.27397 0.27502 0.27960 0.28059 Eigenvalues --- 0.29271 0.40535 0.41586 0.42518 0.45485 Eigenvalues --- 0.49681 0.62017 0.63765 0.66994 0.70780 Eigenvalues --- 0.86927 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73063 -0.29335 -0.24994 0.21313 0.16625 A28 R7 D30 R9 R6 1 -0.16322 0.15399 0.13877 0.13798 -0.13527 RFO step: Lambda0=5.154144841D-07 Lambda=-1.00850099D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143733 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55921 0.00001 0.00000 -0.00004 -0.00004 2.55917 R2 2.73628 0.00002 0.00000 0.00005 0.00005 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76103 0.00000 0.00000 0.00005 0.00005 2.76109 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75769 -0.00005 0.00000 0.00015 0.00015 2.75784 R7 2.59251 -0.00001 0.00000 -0.00010 -0.00010 2.59241 R8 2.75646 -0.00001 0.00000 0.00011 0.00011 2.75657 R9 2.59013 -0.00007 0.00000 -0.00024 -0.00024 2.58990 R10 2.55907 0.00001 0.00000 -0.00005 -0.00005 2.55901 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05050 R14 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04580 R15 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R16 3.92339 -0.00011 0.00000 0.00295 0.00295 3.92635 R17 2.04838 -0.00001 0.00000 -0.00007 -0.00007 2.04830 R18 2.74777 0.00000 0.00000 -0.00025 -0.00025 2.74752 R19 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.10880 0.00000 0.00000 -0.00001 -0.00001 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12246 -0.00002 0.00000 0.00001 0.00001 2.12247 A5 2.11845 0.00001 0.00000 0.00000 0.00000 2.11846 A6 2.04210 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.05096 0.00001 0.00000 0.00003 0.00003 2.05100 A8 2.10312 0.00006 0.00000 -0.00008 -0.00008 2.10304 A9 2.12243 -0.00007 0.00000 0.00006 0.00006 2.12249 A10 2.06235 0.00003 0.00000 -0.00011 -0.00011 2.06224 A11 2.11003 -0.00017 0.00000 0.00017 0.00017 2.11020 A12 2.10302 0.00014 0.00000 -0.00002 -0.00002 2.10301 A13 2.12381 -0.00002 0.00000 0.00005 0.00005 2.12386 A14 2.04207 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00002 0.00002 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.14655 0.00002 0.00000 0.00010 0.00010 2.14666 A20 2.12627 0.00001 0.00000 0.00013 0.00013 2.12641 A21 1.94795 -0.00001 0.00000 -0.00002 -0.00002 1.94793 A22 2.13142 0.00002 0.00000 -0.00032 -0.00032 2.13110 A23 1.67319 -0.00026 0.00000 -0.00013 -0.00013 1.67306 A24 2.16424 -0.00002 0.00000 0.00031 0.00031 2.16455 A25 1.72814 0.00022 0.00000 0.00185 0.00185 1.72999 A26 1.97808 0.00001 0.00000 0.00005 0.00005 1.97813 A27 1.43413 0.00001 0.00000 -0.00193 -0.00192 1.43220 A28 2.24673 0.00001 0.00000 0.00034 0.00034 2.24707 A29 2.12801 -0.00028 0.00000 0.00029 0.00029 2.12829 D1 -0.02013 -0.00001 0.00000 -0.00014 -0.00014 -0.02027 D2 -3.14135 -0.00003 0.00000 -0.00022 -0.00022 -3.14158 D3 3.12233 0.00000 0.00000 -0.00004 -0.00004 3.12229 D4 0.00111 -0.00001 0.00000 -0.00012 -0.00012 0.00099 D5 0.00488 0.00001 0.00000 -0.00006 -0.00006 0.00482 D6 -3.13476 0.00001 0.00000 -0.00001 -0.00001 -3.13477 D7 -3.13755 -0.00001 0.00000 -0.00016 -0.00016 -3.13771 D8 0.00599 0.00000 0.00000 -0.00011 -0.00011 0.00588 D9 0.00997 -0.00001 0.00000 0.00029 0.00029 0.01026 D10 3.02969 -0.00005 0.00000 0.00035 0.00035 3.03005 D11 3.13204 0.00001 0.00000 0.00037 0.00037 3.13241 D12 -0.13142 -0.00004 0.00000 0.00044 0.00044 -0.13099 D13 0.01419 0.00003 0.00000 -0.00024 -0.00024 0.01395 D14 3.02266 0.00000 0.00000 0.00014 0.00014 3.02280 D15 -3.00410 0.00007 0.00000 -0.00030 -0.00030 -3.00439 D16 0.00438 0.00004 0.00000 0.00008 0.00008 0.00446 D17 2.77179 0.00004 0.00000 0.00064 0.00064 2.77244 D18 0.03381 -0.00001 0.00000 -0.00003 -0.00003 0.03378 D19 -0.49674 0.00000 0.00000 0.00071 0.00071 -0.49603 D20 3.04846 -0.00005 0.00000 0.00004 0.00004 3.04850 D21 -0.02963 -0.00004 0.00000 0.00006 0.00006 -0.02957 D22 3.12311 -0.00002 0.00000 0.00002 0.00002 3.12314 D23 -3.03866 0.00002 0.00000 -0.00033 -0.00033 -3.03899 D24 0.11408 0.00003 0.00000 -0.00037 -0.00037 0.11372 D25 -2.90400 0.00010 0.00000 -0.00073 -0.00073 -2.90473 D26 -1.08000 0.00019 0.00000 0.00133 0.00133 -1.07867 D27 0.39475 0.00003 0.00000 -0.00107 -0.00107 0.39368 D28 0.10138 0.00006 0.00000 -0.00035 -0.00035 0.10103 D29 1.92537 0.00015 0.00000 0.00171 0.00171 1.92709 D30 -2.88306 -0.00001 0.00000 -0.00069 -0.00069 -2.88375 D31 0.02044 0.00002 0.00000 0.00010 0.00010 0.02054 D32 -3.12318 0.00001 0.00000 0.00005 0.00005 -3.12313 D33 -3.13278 0.00000 0.00000 0.00013 0.00013 -3.13264 D34 0.00678 0.00000 0.00000 0.00008 0.00008 0.00687 D35 0.99023 -0.00002 0.00000 -0.00327 -0.00327 0.98696 D36 -3.13078 -0.00002 0.00000 -0.00321 -0.00321 -3.13399 D37 -1.16692 -0.00002 0.00000 -0.00353 -0.00353 -1.17045 D38 1.81886 -0.00002 0.00000 0.00362 0.00362 1.82247 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.008285 0.001800 NO RMS Displacement 0.001436 0.001200 NO Predicted change in Energy=-2.465654D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737248 1.094589 -0.475538 2 6 0 -1.591939 1.542149 0.091884 3 6 0 -0.595464 0.621527 0.634392 4 6 0 -0.871669 -0.807813 0.531882 5 6 0 -2.109331 -1.224884 -0.117807 6 6 0 -3.004768 -0.324084 -0.587414 7 1 0 1.237280 0.539502 1.781081 8 1 0 -3.487971 1.783084 -0.863923 9 1 0 -1.381496 2.607185 0.180708 10 6 0 0.612565 1.089892 1.085238 11 6 0 0.072181 -1.734636 0.890286 12 1 0 -2.288304 -2.297601 -0.199925 13 1 0 -3.936348 -0.631515 -1.057173 14 1 0 -0.019687 -2.781841 0.626653 15 16 0 1.980956 0.201913 -0.604272 16 8 0 1.480907 -1.161021 -0.525143 17 8 0 3.242980 0.716927 -0.179012 18 1 0 0.892915 -1.533093 1.568998 19 1 0 0.852532 2.145552 1.083112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354256 0.000000 3 C 2.458245 1.461103 0.000000 4 C 2.848580 2.496940 1.459387 0.000000 5 C 2.429445 2.822789 2.503365 1.458716 0.000000 6 C 1.448004 2.437285 2.862122 2.457017 1.354171 7 H 4.604054 3.444295 2.163463 2.797038 4.233041 8 H 1.090162 2.136950 3.458433 3.937773 3.391933 9 H 2.134635 1.089255 2.183234 3.470656 3.911983 10 C 3.695577 2.459904 1.371846 2.471930 3.770176 11 C 4.214603 3.760859 2.462262 1.370513 2.456643 12 H 3.432850 3.913279 3.476076 2.182170 1.090640 13 H 2.180728 3.397264 3.948799 3.456651 2.138337 14 H 4.860727 4.631938 3.451738 2.152125 2.710157 15 S 4.803633 3.878975 2.889343 3.232315 4.359226 16 O 4.783624 4.138868 2.972089 2.603204 3.613836 17 O 5.999473 4.912313 3.924841 4.445282 5.693998 18 H 4.925740 4.220602 2.780494 2.171496 3.457425 19 H 4.052213 2.705932 2.149580 3.463970 4.644855 6 7 8 9 10 6 C 0.000000 7 H 4.934625 0.000000 8 H 2.179472 5.556126 0.000000 9 H 3.437639 3.700607 2.491513 0.000000 10 C 4.228734 1.085079 4.592835 2.663949 0.000000 11 C 3.693355 2.706043 5.303422 4.633366 2.882357 12 H 2.135002 4.939967 4.304890 5.002409 4.641314 13 H 1.087671 6.016094 2.463468 4.306831 5.314676 14 H 4.052807 3.734165 5.923627 5.576288 3.949729 15 S 5.013423 2.521295 5.698832 4.208041 2.348499 16 O 4.563510 2.875726 5.785523 4.784448 2.900682 17 O 6.347035 2.810031 6.849197 5.008817 2.942195 18 H 4.615599 2.111685 6.009018 4.923636 2.681916 19 H 4.875297 1.792928 4.770984 2.453225 1.082592 11 12 13 14 15 11 C 0.000000 12 H 2.660335 0.000000 13 H 4.591054 2.495348 0.000000 14 H 1.083781 2.462589 4.774873 0.000000 15 S 3.102797 4.963633 5.992847 3.797439 0.000000 16 O 2.077735 3.950257 5.469011 2.491079 1.453926 17 O 4.148195 6.299438 7.357460 4.851337 1.427862 18 H 1.083915 3.719370 5.570583 1.811139 2.986165 19 H 3.962573 5.590406 5.935174 5.024771 2.810398 16 17 18 19 16 O 0.000000 17 O 2.598345 0.000000 18 H 2.206716 3.693363 0.000000 19 H 3.730250 3.057478 3.710815 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718282 -1.140236 -0.450740 2 6 0 1.565007 -1.555362 0.125138 3 6 0 0.584385 -0.605968 0.646534 4 6 0 0.885504 0.815785 0.513271 5 6 0 2.130638 1.197039 -0.144102 6 6 0 3.010538 0.270800 -0.593144 7 1 0 -1.247351 -0.467161 1.789359 8 1 0 3.457138 -1.849968 -0.823335 9 1 0 1.335993 -2.614393 0.236870 10 6 0 -0.631892 -1.043333 1.106254 11 6 0 -0.042280 1.766460 0.850523 12 1 0 2.328316 2.264440 -0.249327 13 1 0 3.947617 0.551693 -1.068550 14 1 0 0.067972 2.805931 0.564295 15 16 0 -1.983580 -0.168617 -0.603498 16 8 0 -1.459919 1.186809 -0.553502 17 8 0 -3.254641 -0.652229 -0.168398 18 1 0 -0.866813 1.594029 1.532642 19 1 0 -0.890206 -2.094455 1.126824 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0110356 0.6909508 0.5919749 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 337.3171284030 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 TS berny pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000589 -0.000010 0.000198 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) = -0.372768017456E-02 A.U. after 13 cycles NFock= 12 Conv=0.96D-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 0.000000786 -0.000000748 -0.000004530 2 6 0.000002403 -0.000000937 0.000001209 3 6 -0.000013342 -0.000001920 -0.000008508 4 6 -0.000013176 0.000010644 0.000023198 5 6 0.000001630 -0.000001243 -0.000003925 6 6 -0.000000373 0.000000553 -0.000000390 7 1 -0.000007303 0.000000479 0.000016814 8 1 -0.000000509 -0.000000119 0.000000651 9 1 -0.000002526 0.000000215 0.000005219 10 6 0.000004649 0.000008202 0.000002395 11 6 -0.000009163 -0.000014503 0.000027264 12 1 -0.000000828 -0.000000108 0.000002695 13 1 -0.000000057 0.000000247 -0.000000275 14 1 0.000021784 0.000002540 -0.000024188 15 16 0.000037165 -0.000012903 -0.000037206 16 8 -0.000014945 -0.000007678 -0.000018459 17 8 0.000003587 0.000002443 0.000009998 18 1 -0.000005939 0.000006529 0.000006274 19 1 -0.000003843 0.000008307 0.000001765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037206 RMS 0.000011535 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 0.000118300 RMS 0.000024731 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 --- -0.08655 0.00610 0.00742 0.00893 0.01115 Eigenvalues --- 0.01645 0.01933 0.02250 0.02277 0.02416 Eigenvalues --- 0.02565 0.02780 0.03045 0.03266 0.04315 Eigenvalues --- 0.04950 0.06450 0.07047 0.07905 0.08472 Eigenvalues --- 0.10282 0.10720 0.10945 0.11126 0.11211 Eigenvalues --- 0.11339 0.14187 0.14844 0.15028 0.16482 Eigenvalues --- 0.20026 0.23905 0.25851 0.26251 0.26376 Eigenvalues --- 0.26672 0.27400 0.27502 0.27962 0.28059 Eigenvalues --- 0.29345 0.40539 0.41586 0.42548 0.45487 Eigenvalues --- 0.49691 0.62082 0.63765 0.66995 0.70786 Eigenvalues --- 0.87163 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.73768 -0.28386 -0.23990 0.21159 0.17416 A28 R7 D30 R9 R6 1 -0.15939 0.15271 0.14086 0.13706 -0.13449 RFO step: Lambda0=5.732089837D-08 Lambda=-2.67172739D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064858 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55917 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00000 0.00000 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75784 0.00002 0.00000 -0.00001 -0.00001 2.75783 R7 2.59241 0.00001 0.00000 0.00001 0.00001 2.59243 R8 2.75657 0.00000 0.00000 -0.00001 -0.00001 2.75656 R9 2.58990 0.00003 0.00000 0.00005 0.00005 2.58994 R10 2.55901 0.00000 0.00000 0.00001 0.00001 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05050 0.00001 0.00000 -0.00001 -0.00001 2.05049 R14 2.04580 0.00001 0.00000 0.00000 0.00000 2.04581 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92635 0.00004 0.00000 -0.00053 -0.00053 3.92582 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74752 0.00001 0.00000 0.00003 0.00003 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12247 0.00001 0.00000 0.00001 0.00001 2.12248 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04209 0.00000 0.00000 -0.00001 -0.00001 2.04208 A7 2.05100 0.00000 0.00000 -0.00002 -0.00002 2.05098 A8 2.10304 -0.00002 0.00000 -0.00001 -0.00001 2.10302 A9 2.12249 0.00002 0.00000 0.00003 0.00003 2.12252 A10 2.06224 -0.00001 0.00000 0.00002 0.00002 2.06225 A11 2.11020 0.00006 0.00000 -0.00005 -0.00005 2.11015 A12 2.10301 -0.00005 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00001 0.00000 0.00000 0.00000 2.12387 A14 2.04203 0.00000 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14666 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A20 2.12641 0.00000 0.00000 -0.00004 -0.00004 2.12637 A21 1.94793 0.00000 0.00000 0.00003 0.00003 1.94797 A22 2.13110 -0.00001 0.00000 0.00011 0.00011 2.13121 A23 1.67306 0.00010 0.00000 -0.00003 -0.00003 1.67303 A24 2.16455 0.00000 0.00000 -0.00017 -0.00017 2.16438 A25 1.72999 -0.00009 0.00000 -0.00104 -0.00104 1.72895 A26 1.97813 0.00000 0.00000 0.00010 0.00010 1.97823 A27 1.43220 0.00000 0.00000 0.00077 0.00077 1.43297 A28 2.24707 0.00000 0.00000 -0.00013 -0.00013 2.24694 A29 2.12829 0.00012 0.00000 -0.00004 -0.00004 2.12825 D1 -0.02027 0.00001 0.00000 0.00014 0.00014 -0.02013 D2 -3.14158 0.00001 0.00000 0.00024 0.00024 -3.14134 D3 3.12229 0.00000 0.00000 0.00004 0.00004 3.12234 D4 0.00099 0.00000 0.00000 0.00014 0.00014 0.00113 D5 0.00482 0.00000 0.00000 0.00003 0.00003 0.00485 D6 -3.13477 0.00000 0.00000 -0.00003 -0.00003 -3.13480 D7 -3.13771 0.00000 0.00000 0.00013 0.00013 -3.13758 D8 0.00588 0.00000 0.00000 0.00007 0.00007 0.00595 D9 0.01026 0.00000 0.00000 -0.00023 -0.00023 0.01003 D10 3.03005 0.00001 0.00000 -0.00026 -0.00026 3.02978 D11 3.13241 0.00000 0.00000 -0.00032 -0.00032 3.13209 D12 -0.13099 0.00001 0.00000 -0.00035 -0.00035 -0.13134 D13 0.01395 -0.00001 0.00000 0.00015 0.00015 0.01410 D14 3.02280 -0.00001 0.00000 -0.00029 -0.00029 3.02251 D15 -3.00439 -0.00002 0.00000 0.00019 0.00019 -3.00421 D16 0.00446 -0.00002 0.00000 -0.00026 -0.00026 0.00420 D17 2.77244 -0.00002 0.00000 -0.00029 -0.00029 2.77214 D18 0.03378 0.00000 0.00000 -0.00017 -0.00017 0.03361 D19 -0.49603 -0.00001 0.00000 -0.00033 -0.00033 -0.49636 D20 3.04850 0.00001 0.00000 -0.00021 -0.00021 3.04829 D21 -0.02957 0.00001 0.00000 0.00001 0.00001 -0.02956 D22 3.12314 0.00001 0.00000 0.00006 0.00006 3.12319 D23 -3.03899 0.00000 0.00000 0.00046 0.00046 -3.03853 D24 0.11372 0.00000 0.00000 0.00050 0.00050 0.11422 D25 -2.90473 -0.00001 0.00000 0.00100 0.00100 -2.90372 D26 -1.07867 -0.00006 0.00000 -0.00025 -0.00025 -1.07892 D27 0.39368 0.00000 0.00000 0.00066 0.00066 0.39434 D28 0.10103 -0.00001 0.00000 0.00055 0.00055 0.10158 D29 1.92709 -0.00006 0.00000 -0.00070 -0.00070 1.92639 D30 -2.88375 0.00001 0.00000 0.00021 0.00021 -2.88354 D31 0.02054 0.00000 0.00000 -0.00011 -0.00011 0.02044 D32 -3.12313 0.00000 0.00000 -0.00005 -0.00005 -3.12318 D33 -3.13264 0.00000 0.00000 -0.00016 -0.00016 -3.13280 D34 0.00687 0.00000 0.00000 -0.00010 -0.00010 0.00677 D35 0.98696 0.00001 0.00000 0.00161 0.00161 0.98857 D36 -3.13399 0.00001 0.00000 0.00148 0.00148 -3.13251 D37 -1.17045 0.00002 0.00000 0.00175 0.00175 -1.16870 D38 1.82247 -0.00002 0.00000 -0.00216 -0.00216 1.82031 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003313 0.001800 NO RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-1.049261D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737387 1.094534 -0.475519 2 6 0 -1.592166 1.542205 0.091996 3 6 0 -0.595567 0.621689 0.634461 4 6 0 -0.871706 -0.807667 0.532060 5 6 0 -2.109310 -1.224866 -0.117644 6 6 0 -3.004775 -0.324161 -0.587387 7 1 0 1.237182 0.540001 1.781133 8 1 0 -3.488177 1.782957 -0.863901 9 1 0 -1.381924 2.607264 0.181010 10 6 0 0.612489 1.090187 1.085114 11 6 0 0.072413 -1.734388 0.890119 12 1 0 -2.288237 -2.297601 -0.199618 13 1 0 -3.936296 -0.631686 -1.057198 14 1 0 -0.018877 -2.781472 0.625810 15 16 0 1.981421 0.201528 -0.604379 16 8 0 1.480089 -1.160995 -0.526034 17 8 0 3.243526 0.715174 -0.177673 18 1 0 0.892993 -1.532733 1.568982 19 1 0 0.852400 2.145860 1.082696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848570 2.496922 1.459382 0.000000 5 C 2.429438 2.822777 2.503367 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457016 1.354174 7 H 4.604040 3.444243 2.163446 2.797105 4.233098 8 H 1.090162 2.136951 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695574 2.459900 1.371852 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370539 2.456646 12 H 3.432846 3.913267 3.476071 2.182159 1.090639 13 H 2.180726 3.397263 3.948814 3.456650 2.138341 14 H 4.860724 4.631887 3.451688 2.152211 2.710287 15 S 4.804291 3.879804 2.890005 3.232692 4.359540 16 O 4.782997 4.138598 2.972046 2.602949 3.613121 17 O 6.000329 4.913310 3.925167 4.444986 5.693875 18 H 4.925665 4.220515 2.780409 2.171426 3.457356 19 H 4.052146 2.705880 2.149563 3.463966 4.644818 6 7 8 9 10 6 C 0.000000 7 H 4.934659 0.000000 8 H 2.179468 5.556092 0.000000 9 H 3.437635 3.700499 2.491510 0.000000 10 C 4.228740 1.085075 4.592826 2.663947 0.000000 11 C 3.693352 2.706185 5.303404 4.633344 2.882347 12 H 2.135007 4.940034 4.304890 5.002397 4.641320 13 H 1.087670 6.016132 2.463468 4.306829 5.314677 14 H 4.052877 3.734252 5.923621 5.576219 3.949598 15 S 5.013860 2.521730 5.699541 4.209096 2.349058 16 O 4.562681 2.876700 5.784865 4.784433 2.901093 17 O 6.347389 2.809452 6.850320 5.010334 2.942383 18 H 4.615536 2.111800 6.008941 4.923544 2.681887 19 H 4.875242 1.792946 4.770906 2.453189 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774963 0.000000 15 S 3.102516 4.963814 5.993218 3.796425 0.000000 16 O 2.077455 3.949519 5.468046 2.489897 1.453939 17 O 4.146865 6.299023 7.357815 4.849267 1.427872 18 H 1.083915 3.719300 5.570524 1.811196 2.985939 19 H 3.962548 5.590373 5.935109 5.024587 2.810932 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.207252 3.691733 0.000000 19 H 3.730589 3.058247 3.710818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718727 -1.139555 -0.451123 2 6 0 1.565607 -1.555286 0.124633 3 6 0 0.584631 -0.606429 0.646347 4 6 0 0.885374 0.815464 0.513797 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271630 -0.592920 7 1 0 -1.247191 -0.468841 1.789149 8 1 0 3.457821 -1.848897 -0.823985 9 1 0 1.337023 -2.614436 0.236105 10 6 0 -0.631598 -1.044391 1.105647 11 6 0 -0.042903 1.765689 0.851066 12 1 0 2.327794 2.264906 -0.248016 13 1 0 3.947522 0.553021 -1.068227 14 1 0 0.066552 2.805178 0.564601 15 16 0 -1.983942 -0.168571 -0.603791 16 8 0 -1.459305 1.186499 -0.553982 17 8 0 -3.254971 -0.651246 -0.167524 18 1 0 -0.867272 1.592679 1.533236 19 1 0 -0.889625 -2.095599 1.125477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113417 0.6908565 0.5919438 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 337.3160163745 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 TS berny pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000195 0.000002 -0.000050 Ang= -0.02 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) = -0.372778217451E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 -0.000000859 -0.000001277 -0.000000390 2 6 0.000001122 -0.000000209 0.000000734 3 6 -0.000001903 -0.000001959 -0.000002121 4 6 -0.000006570 0.000006329 0.000000090 5 6 0.000002036 -0.000000629 0.000001936 6 6 -0.000000489 0.000001901 -0.000000463 7 1 -0.000000276 0.000000580 -0.000000888 8 1 0.000000025 -0.000000004 0.000000007 9 1 -0.000000007 -0.000000032 -0.000000071 10 6 0.000004202 -0.000002417 -0.000000879 11 6 0.000012588 -0.000000534 -0.000009969 12 1 -0.000000056 0.000000048 0.000000010 13 1 0.000000062 -0.000000004 -0.000000003 14 1 -0.000001903 -0.000001188 0.000001934 15 16 -0.000001486 0.000008232 0.000003112 16 8 -0.000005203 -0.000008298 0.000004834 17 8 -0.000000475 0.000000085 0.000000381 18 1 -0.000001036 0.000000176 0.000002384 19 1 0.000000227 -0.000000801 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012588 RMS 0.000003275 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 0.000017396 RMS 0.000003561 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 --- -0.08429 0.00558 0.00733 0.00880 0.01112 Eigenvalues --- 0.01664 0.01876 0.02239 0.02280 0.02422 Eigenvalues --- 0.02590 0.02777 0.03045 0.03256 0.04298 Eigenvalues --- 0.04950 0.06444 0.07037 0.07902 0.08475 Eigenvalues --- 0.10284 0.10721 0.10945 0.11134 0.11211 Eigenvalues --- 0.11406 0.14187 0.14844 0.15027 0.16482 Eigenvalues --- 0.20036 0.23923 0.25855 0.26251 0.26376 Eigenvalues --- 0.26672 0.27400 0.27501 0.27965 0.28059 Eigenvalues --- 0.29334 0.40539 0.41589 0.42555 0.45486 Eigenvalues --- 0.49706 0.62120 0.63765 0.67000 0.70790 Eigenvalues --- 0.87392 Eigenvectors required to have negative eigenvalues: R16 D19 D17 R18 D27 1 -0.72559 -0.29232 -0.24865 0.21232 0.16577 A28 R7 R9 R6 D30 1 -0.16525 0.15295 0.13627 -0.13389 0.13210 RFO step: Lambda0=4.065311199D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00001 0.00001 2.75784 R7 2.59243 0.00000 0.00000 -0.00002 -0.00002 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92582 -0.00001 0.00000 0.00014 0.00014 3.92596 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74755 0.00001 0.00000 -0.00001 -0.00001 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10302 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00001 0.00001 2.14664 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A23 1.67303 -0.00001 0.00000 0.00003 0.00003 1.67306 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72895 0.00001 0.00000 0.00005 0.00005 1.72900 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43297 0.00000 0.00000 -0.00007 -0.00007 1.43290 A28 2.24694 0.00000 0.00000 0.00003 0.00003 2.24696 A29 2.12825 -0.00002 0.00000 0.00000 0.00000 2.12825 D1 -0.02013 0.00000 0.00000 0.00000 0.00000 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01003 0.00000 0.00000 0.00001 0.00001 0.01004 D10 3.02978 0.00000 0.00000 0.00003 0.00003 3.02982 D11 3.13209 0.00000 0.00000 0.00001 0.00001 3.13210 D12 -0.13134 0.00000 0.00000 0.00004 0.00004 -0.13130 D13 0.01410 0.00000 0.00000 -0.00002 -0.00002 0.01408 D14 3.02251 0.00000 0.00000 -0.00001 -0.00001 3.02249 D15 -3.00421 0.00000 0.00000 -0.00004 -0.00004 -3.00425 D16 0.00420 0.00000 0.00000 -0.00004 -0.00004 0.00416 D17 2.77214 0.00000 0.00000 0.00009 0.00009 2.77223 D18 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D19 -0.49636 0.00000 0.00000 0.00011 0.00011 -0.49625 D20 3.04829 0.00000 0.00000 0.00000 0.00000 3.04829 D21 -0.02956 0.00000 0.00000 0.00002 0.00002 -0.02954 D22 3.12319 0.00000 0.00000 0.00002 0.00002 3.12321 D23 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03853 D24 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D25 -2.90372 0.00000 0.00000 -0.00005 -0.00005 -2.90377 D26 -1.07892 0.00001 0.00000 0.00004 0.00004 -1.07888 D27 0.39434 0.00000 0.00000 -0.00003 -0.00003 0.39432 D28 0.10158 0.00000 0.00000 -0.00004 -0.00004 0.10154 D29 1.92639 0.00001 0.00000 0.00005 0.00005 1.92643 D30 -2.88354 0.00000 0.00000 -0.00002 -0.00002 -2.88356 D31 0.02044 0.00000 0.00000 0.00000 0.00000 0.02043 D32 -3.12318 0.00000 0.00000 0.00000 0.00000 -3.12318 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98857 0.00000 0.00000 -0.00015 -0.00015 0.98842 D36 -3.13251 0.00000 0.00000 -0.00014 -0.00014 -3.13265 D37 -1.16870 0.00000 0.00000 -0.00015 -0.00015 -1.16884 D38 1.82031 0.00000 0.00000 0.00013 0.00013 1.82045 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy= 6.075547D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9925 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8319 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6102 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1095 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8575 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0614 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3442 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1034 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7399 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.278 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6106 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7703 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3412 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5747 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5939 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4556 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5252 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.808 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1769 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1283 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2405 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8321 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9255 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4395 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6539 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6938 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9458 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0952 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5444 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3711 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8173 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5942 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.82 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3738 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2147 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.171 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.641 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4799 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9613 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) 104.2963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.737387 1.094534 -0.475519 2 6 0 -1.592166 1.542205 0.091996 3 6 0 -0.595567 0.621689 0.634461 4 6 0 -0.871706 -0.807667 0.532060 5 6 0 -2.109310 -1.224866 -0.117644 6 6 0 -3.004775 -0.324161 -0.587387 7 1 0 1.237182 0.540001 1.781133 8 1 0 -3.488177 1.782957 -0.863901 9 1 0 -1.381924 2.607264 0.181010 10 6 0 0.612489 1.090187 1.085114 11 6 0 0.072413 -1.734388 0.890119 12 1 0 -2.288237 -2.297601 -0.199618 13 1 0 -3.936296 -0.631686 -1.057198 14 1 0 -0.018877 -2.781472 0.625810 15 16 0 1.981421 0.201528 -0.604379 16 8 0 1.480089 -1.160995 -0.526034 17 8 0 3.243526 0.715174 -0.177673 18 1 0 0.892993 -1.532733 1.568982 19 1 0 0.852400 2.145860 1.082696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848570 2.496922 1.459382 0.000000 5 C 2.429438 2.822777 2.503367 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457016 1.354174 7 H 4.604040 3.444243 2.163446 2.797105 4.233098 8 H 1.090162 2.136951 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695574 2.459900 1.371852 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370539 2.456646 12 H 3.432846 3.913267 3.476071 2.182159 1.090639 13 H 2.180726 3.397263 3.948814 3.456650 2.138341 14 H 4.860724 4.631887 3.451688 2.152211 2.710287 15 S 4.804291 3.879804 2.890005 3.232692 4.359540 16 O 4.782997 4.138598 2.972046 2.602949 3.613121 17 O 6.000329 4.913310 3.925167 4.444986 5.693875 18 H 4.925665 4.220515 2.780409 2.171426 3.457356 19 H 4.052146 2.705880 2.149563 3.463966 4.644818 6 7 8 9 10 6 C 0.000000 7 H 4.934659 0.000000 8 H 2.179468 5.556092 0.000000 9 H 3.437635 3.700499 2.491510 0.000000 10 C 4.228740 1.085075 4.592826 2.663947 0.000000 11 C 3.693352 2.706185 5.303404 4.633344 2.882347 12 H 2.135007 4.940034 4.304890 5.002397 4.641320 13 H 1.087670 6.016132 2.463468 4.306829 5.314677 14 H 4.052877 3.734252 5.923621 5.576219 3.949598 15 S 5.013860 2.521730 5.699541 4.209096 2.349058 16 O 4.562681 2.876700 5.784865 4.784433 2.901093 17 O 6.347389 2.809452 6.850320 5.010334 2.942383 18 H 4.615536 2.111800 6.008941 4.923544 2.681887 19 H 4.875242 1.792946 4.770906 2.453189 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774963 0.000000 15 S 3.102516 4.963814 5.993218 3.796425 0.000000 16 O 2.077455 3.949519 5.468046 2.489897 1.453939 17 O 4.146865 6.299023 7.357815 4.849267 1.427872 18 H 1.083915 3.719300 5.570524 1.811196 2.985939 19 H 3.962548 5.590373 5.935109 5.024587 2.810932 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.207252 3.691733 0.000000 19 H 3.730589 3.058247 3.710818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718727 -1.139555 -0.451123 2 6 0 1.565607 -1.555286 0.124633 3 6 0 0.584631 -0.606429 0.646347 4 6 0 0.885374 0.815464 0.513797 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271630 -0.592920 7 1 0 -1.247191 -0.468841 1.789149 8 1 0 3.457821 -1.848897 -0.823985 9 1 0 1.337023 -2.614436 0.236105 10 6 0 -0.631598 -1.044391 1.105647 11 6 0 -0.042903 1.765689 0.851066 12 1 0 2.327794 2.264906 -0.248016 13 1 0 3.947522 0.553021 -1.068227 14 1 0 0.066552 2.805178 0.564601 15 16 0 -1.983942 -0.168571 -0.603791 16 8 0 -1.459305 1.186499 -0.553982 17 8 0 -3.254971 -0.651246 -0.167524 18 1 0 -0.867272 1.592679 1.533236 19 1 0 -0.889625 -2.095599 1.125477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113417 0.6908565 0.5919438 ********************************************************************** 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 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 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 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 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 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15302 -0.36895 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 7 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06749 0.38694 -0.10600 -0.27090 -0.31983 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00787 0.04435 0.00588 -0.07191 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 13 4 C 1S 0.04703 0.38665 -0.09378 -0.29622 0.27742 14 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31333 -0.14636 0.12573 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 19 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16339 0.35598 0.19455 22 1PX -0.00475 -0.10053 0.04688 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.05520 0.06382 -0.00560 -0.13606 -0.09489 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 C 1S 0.09248 0.17710 -0.02936 -0.29950 -0.30796 29 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10422 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 31 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 32 11 C 1S 0.03903 0.20251 0.00423 -0.35199 0.29781 33 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 34 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01651 35 1PZ -0.00396 -0.02787 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 39 15 S 1S 0.62413 -0.03483 0.04120 0.03670 -0.00784 40 1PX -0.15322 0.15557 0.28715 -0.00746 -0.03910 41 1PY 0.12469 0.09537 0.32012 0.08975 0.01915 42 1PZ 0.11731 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0.82142 26 8 H 1S 0.85873 27 9 H 1S 0.83941 28 10 C 1S 1.12853 29 1PX 1.08292 30 1PY 1.17446 31 1PZ 1.15755 32 11 C 1S 1.13750 33 1PX 0.96649 34 1PY 1.06761 35 1PZ 0.91755 36 12 H 1S 0.85668 37 13 H 1S 0.84551 38 14 H 1S 0.85223 39 15 S 1S 1.88047 40 1PX 0.80203 41 1PY 0.82766 42 1PZ 0.81834 43 1D 0 0.07276 44 1D+1 0.05374 45 1D-1 0.04770 46 1D+2 0.09634 47 1D-2 0.20282 48 16 O 1S 1.88482 49 1PX 1.62246 50 1PY 1.50554 51 1PZ 1.62598 52 17 O 1S 1.87490 53 1PX 1.49497 54 1PY 1.62549 55 1PZ 1.63783 56 18 H 1S 0.85241 57 19 H 1S 0.82331 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055100 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259798 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795486 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142556 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069774 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845514 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852235 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801851 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638806 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633182 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852406 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055100 2 C -0.259798 3 C 0.204514 4 C -0.142556 5 C -0.069774 6 C -0.221143 7 H 0.178583 8 H 0.141273 9 H 0.160587 10 C -0.543461 11 C -0.089145 12 H 0.143322 13 H 0.154486 14 H 0.147765 15 S 1.198149 16 O -0.638806 17 O -0.633182 18 H 0.147594 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099211 3 C 0.204514 4 C -0.142556 5 C 0.073548 6 C -0.066657 10 C -0.188186 11 C 0.206214 15 S 1.198149 16 O -0.638806 17 O -0.633182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373160163745D+02 E-N=-6.031488322370D+02 KE=-3.430471331503D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101675 -1.079845 3 O -1.080562 -0.893065 4 O -1.018450 -1.014050 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848906 -0.859793 8 O -0.775896 -0.777238 9 O -0.747677 -0.660448 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578996 13 O -0.593757 -0.609627 14 O -0.561411 -0.453687 15 O -0.544897 -0.420808 16 O -0.540172 -0.425707 17 O -0.531518 -0.525534 18 O -0.518624 -0.427110 19 O -0.513119 -0.530803 20 O -0.496814 -0.469511 21 O -0.481656 -0.445771 22 O -0.457806 -0.442640 23 O -0.443670 -0.332509 24 O -0.436215 -0.436624 25 O -0.427615 -0.277547 26 O -0.401412 -0.384028 27 O -0.380389 -0.366194 28 O -0.343876 -0.288711 29 O -0.312835 -0.335547 30 V -0.038823 -0.289051 31 V -0.013121 -0.177995 32 V 0.022819 -0.163618 33 V 0.030636 -0.238921 34 V 0.040733 -0.195663 35 V 0.088662 -0.205864 36 V 0.100918 -0.068894 37 V 0.138643 -0.214490 38 V 0.140114 -0.210251 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179584 -0.216213 42 V 0.185503 -0.207823 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209841 -0.244579 47 V 0.210876 -0.255889 48 V 0.212360 -0.238423 49 V 0.219695 -0.221974 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279216 -0.063812 54 V 0.288618 -0.119637 55 V 0.294512 -0.095717 56 V 0.299856 -0.102749 57 V 0.331063 -0.035810 Total kinetic energy from orbitals=-3.430471331503D+01 1|1| IMPERIAL COLLEGE-CHWS-275|FTS|RPM6|ZDO|C8H8O2S1|KSG115|13-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint inte gral=grid=ultrafine pop=full||Title Card Required||0,1|C,-2.737386945, 1.0945337596,-0.4755185805|C,-1.5921660144,1.5422051089,0.0919960711|C ,-0.5955671845,0.6216889262,0.6344613305|C,-0.871705848,-0.8076667469, 0.5320604547|C,-2.1093100122,-1.2248662561,-0.1176439001|C,-3.00477539 68,-0.3241606216,-0.5873867996|H,1.237182157,0.5400006669,1.7811325767 |H,-3.4881767032,1.7829567118,-0.8639013778|H,-1.3819240273,2.60726426 19,0.1810096679|C,0.6124894848,1.0901866277,1.0851136957|C,0.072412735 5,-1.7343876388,0.8901185215|H,-2.2882372132,-2.2976005333,-0.19961779 9|H,-3.936296046,-0.631685642,-1.0571983539|H,-0.0188770345,-2.7814720 231,0.6258097353|S,1.9814205864,0.2015277715,-0.6043791627|O,1.4800885 219,-1.1609945761,-0.5260339067|O,3.2435257858,0.7151737976,-0.1776731 338|H,0.8929929954,-1.532732702,1.5689822725|H,0.8524001585,2.14586010 78,1.0826956882||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD =2.530e-009|RMSF=3.275e-006|Dipole=-1.1055761,-0.2418787,-0.1456266|PG =C01 [X(C8H8O2S1)]||@ TO ERR IS HUMAN - AND TO BLAME IT ON A COMPUTER IS EVEN MORE SO. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:05:14 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 TS berny pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.737386945,1.0945337596,-0.4755185805 C,0,-1.5921660144,1.5422051089,0.0919960711 C,0,-0.5955671845,0.6216889262,0.6344613305 C,0,-0.871705848,-0.8076667469,0.5320604547 C,0,-2.1093100122,-1.2248662561,-0.1176439001 C,0,-3.0047753968,-0.3241606216,-0.5873867996 H,0,1.237182157,0.5400006669,1.7811325767 H,0,-3.4881767032,1.7829567118,-0.8639013778 H,0,-1.3819240273,2.6072642619,0.1810096679 C,0,0.6124894848,1.0901866277,1.0851136957 C,0,0.0724127355,-1.7343876388,0.8901185215 H,0,-2.2882372132,-2.2976005333,-0.199617799 H,0,-3.936296046,-0.631685642,-1.0571983539 H,0,-0.0188770345,-2.7814720231,0.6258097353 S,0,1.9814205864,0.2015277715,-0.6043791627 O,0,1.4800885219,-1.1609945761,-0.5260339067 O,0,3.2435257858,0.7151737976,-0.1776731338 H,0,0.8929929954,-1.532732702,1.5689822725 H,0,0.8524001585,2.1458601078,1.0826956882 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0775 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8244 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5296 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.646 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3786 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0023 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4944 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1583 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9029 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9991 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.183 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9393 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.9925 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 121.8319 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.6102 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 122.1095 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.8575 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 124.0099 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 99.0614 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3442 calculate D2E/DX2 analytically ! ! A27 A(16,11,18) 82.1034 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7399 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9397 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.1535 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9856 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.8966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0646 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.278 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.6106 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.7703 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.3412 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.5747 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 173.5939 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.4556 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -7.5252 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.808 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 173.1769 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -172.1283 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2405 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 158.8321 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) 1.9255 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -28.4395 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 174.6539 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -1.6938 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 178.9458 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -174.0952 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 6.5444 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -166.3711 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) -61.8173 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 22.5942 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 5.82 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) 110.3738 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -165.2147 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 1.171 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -178.945 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.4961 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) 56.641 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) -179.4799 calculate D2E/DX2 analytically ! ! D37 D(18,11,16,15) -66.9613 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) 104.2963 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 -2.737387 1.094534 -0.475519 2 6 0 -1.592166 1.542205 0.091996 3 6 0 -0.595567 0.621689 0.634461 4 6 0 -0.871706 -0.807667 0.532060 5 6 0 -2.109310 -1.224866 -0.117644 6 6 0 -3.004775 -0.324161 -0.587387 7 1 0 1.237182 0.540001 1.781133 8 1 0 -3.488177 1.782957 -0.863901 9 1 0 -1.381924 2.607264 0.181010 10 6 0 0.612489 1.090187 1.085114 11 6 0 0.072413 -1.734388 0.890119 12 1 0 -2.288237 -2.297601 -0.199618 13 1 0 -3.936296 -0.631686 -1.057198 14 1 0 -0.018877 -2.781472 0.625810 15 16 0 1.981421 0.201528 -0.604379 16 8 0 1.480089 -1.160995 -0.526034 17 8 0 3.243526 0.715174 -0.177673 18 1 0 0.892993 -1.532733 1.568982 19 1 0 0.852400 2.145860 1.082696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354258 0.000000 3 C 2.458257 1.461105 0.000000 4 C 2.848570 2.496922 1.459382 0.000000 5 C 2.429438 2.822777 2.503367 1.458710 0.000000 6 C 1.448000 2.437283 2.862137 2.457016 1.354174 7 H 4.604040 3.444243 2.163446 2.797105 4.233098 8 H 1.090162 2.136951 3.458442 3.937761 3.391928 9 H 2.134634 1.089255 2.183228 3.470636 3.911970 10 C 3.695574 2.459900 1.371852 2.471953 3.770184 11 C 4.214586 3.760835 2.462246 1.370539 2.456646 12 H 3.432846 3.913267 3.476071 2.182159 1.090639 13 H 2.180726 3.397263 3.948814 3.456650 2.138341 14 H 4.860724 4.631887 3.451688 2.152211 2.710287 15 S 4.804291 3.879804 2.890005 3.232692 4.359540 16 O 4.782997 4.138598 2.972046 2.602949 3.613121 17 O 6.000329 4.913310 3.925167 4.444986 5.693875 18 H 4.925665 4.220515 2.780409 2.171426 3.457356 19 H 4.052146 2.705880 2.149563 3.463966 4.644818 6 7 8 9 10 6 C 0.000000 7 H 4.934659 0.000000 8 H 2.179468 5.556092 0.000000 9 H 3.437635 3.700499 2.491510 0.000000 10 C 4.228740 1.085075 4.592826 2.663947 0.000000 11 C 3.693352 2.706185 5.303404 4.633344 2.882347 12 H 2.135007 4.940034 4.304890 5.002397 4.641320 13 H 1.087670 6.016132 2.463468 4.306829 5.314677 14 H 4.052877 3.734252 5.923621 5.576219 3.949598 15 S 5.013860 2.521730 5.699541 4.209096 2.349058 16 O 4.562681 2.876700 5.784865 4.784433 2.901093 17 O 6.347389 2.809452 6.850320 5.010334 2.942383 18 H 4.615536 2.111800 6.008941 4.923544 2.681887 19 H 4.875242 1.792946 4.770906 2.453189 1.082594 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591050 2.495359 0.000000 14 H 1.083780 2.462815 4.774963 0.000000 15 S 3.102516 4.963814 5.993218 3.796425 0.000000 16 O 2.077455 3.949519 5.468046 2.489897 1.453939 17 O 4.146865 6.299023 7.357815 4.849267 1.427872 18 H 1.083915 3.719300 5.570524 1.811196 2.985939 19 H 3.962548 5.590373 5.935109 5.024587 2.810932 16 17 18 19 16 O 0.000000 17 O 2.598283 0.000000 18 H 2.207252 3.691733 0.000000 19 H 3.730589 3.058247 3.710818 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.718727 -1.139555 -0.451123 2 6 0 1.565607 -1.555286 0.124633 3 6 0 0.584631 -0.606429 0.646347 4 6 0 0.885374 0.815464 0.513797 5 6 0 2.130393 1.197395 -0.143387 6 6 0 3.010544 0.271630 -0.592920 7 1 0 -1.247191 -0.468841 1.789149 8 1 0 3.457821 -1.848897 -0.823985 9 1 0 1.337023 -2.614436 0.236105 10 6 0 -0.631598 -1.044391 1.105647 11 6 0 -0.042903 1.765689 0.851066 12 1 0 2.327794 2.264906 -0.248016 13 1 0 3.947522 0.553021 -1.068227 14 1 0 0.066552 2.805178 0.564601 15 16 0 -1.983942 -0.168571 -0.603791 16 8 0 -1.459305 1.186499 -0.553982 17 8 0 -3.254971 -0.651246 -0.167524 18 1 0 -0.867272 1.592679 1.533236 19 1 0 -0.889625 -2.095599 1.125477 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113417 0.6908565 0.5919438 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 5.137649264075 -2.153446037589 -0.852498817377 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 2.958568244791 -2.939064161672 0.235522882789 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 1.104791560428 -1.145985615345 1.221418396715 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 1.673114727258 1.541002864956 0.970935187873 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 4.025860121140 2.262748814789 -0.270962378614 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 5.689104613214 0.513305684731 -1.120456245751 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 -2.356850282607 -0.885981585574 3.381000721615 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 6.534334771433 -3.493909014568 -1.557105079463 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 2.526607828456 -4.940568568009 0.446172974937 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -1.193546782688 -1.973613674380 2.089370111093 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -0.081074187387 3.336668895891 1.608282167953 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 4.398893651163 4.280051828962 -0.468681736164 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 7.459735743480 1.045058447062 -2.018656842642 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 H14 Shell 14 S 6 bf 38 - 38 0.125764594679 5.301017455973 1.066942123895 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 S15 Shell 15 SPD 6 bf 39 - 47 -3.749106556685 -0.318552590100 -1.140998872245 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O16 Shell 16 SP 6 bf 48 - 51 -2.757687349913 2.242158580603 -1.046874447109 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 O17 Shell 17 SP 6 bf 52 - 55 -6.151004266549 -1.230676910661 -0.316575202187 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 H18 Shell 18 S 6 bf 56 - 56 -1.638907051284 3.009727923636 2.897395378008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 -1.681146781643 -3.960109033691 2.126843782005 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3160163745 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\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylene-so2 TS berny pm6.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) = -0.372778217138E-02 A.U. after 2 cycles NFock= 1 Conv=0.28D-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 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31284 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 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21088 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 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 -1.10168 -1.08056 -1.01845 -0.99243 1 1 C 1S 0.00815 0.29041 -0.16789 0.37551 -0.14888 2 1PX -0.00532 -0.08267 0.03733 -0.01595 0.09562 3 1PY 0.00230 0.06404 -0.03370 0.06206 0.10134 4 1PZ 0.00229 0.04143 -0.01940 0.00851 -0.04709 5 2 C 1S 0.02044 0.31354 -0.15229 0.15302 -0.36895 6 1PX -0.01011 0.00934 -0.02580 0.16206 0.04618 7 1PY 0.00878 0.11234 -0.04611 0.01500 -0.01341 8 1PZ 0.00328 -0.00476 0.01082 -0.07968 -0.02225 9 3 C 1S 0.06749 0.38694 -0.10600 -0.27090 -0.31983 10 1PX -0.02935 0.04239 -0.05035 0.15110 0.04395 11 1PY 0.00787 0.04435 0.00588 -0.07191 0.19086 12 1PZ -0.00165 -0.03435 0.01765 -0.06425 -0.00616 13 4 C 1S 0.04703 0.38665 -0.09378 -0.29622 0.27742 14 1PX -0.02075 0.01402 -0.05371 0.17129 0.05059 15 1PY -0.01161 -0.05883 0.02784 -0.02852 0.20613 16 1PZ 0.00198 -0.02346 0.01597 -0.07351 -0.03552 17 5 C 1S 0.01235 0.31333 -0.14636 0.12573 0.39194 18 1PX -0.00714 -0.03504 -0.00819 0.14048 -0.02506 19 1PY -0.00487 -0.10196 0.05335 -0.09071 0.00508 20 1PZ 0.00258 0.01688 0.00183 -0.06991 0.01298 21 6 C 1S 0.00692 0.28449 -0.16339 0.35598 0.19455 22 1PX -0.00475 -0.10053 0.04688 -0.03777 -0.05233 23 1PY -0.00079 -0.01983 0.01453 -0.06051 0.13276 24 1PZ 0.00206 0.05062 -0.02433 0.01931 0.02719 25 7 H 1S 0.05520 0.06382 -0.00560 -0.13606 -0.09489 26 8 H 1S 0.00148 0.08376 -0.05254 0.14490 -0.06084 27 9 H 1S 0.00777 0.09560 -0.04690 0.04019 -0.16973 28 10 C 1S 0.09248 0.17710 -0.02936 -0.29950 -0.30796 29 1PX -0.01508 0.09345 -0.01913 -0.07318 -0.10422 30 1PY 0.02791 0.04498 0.00930 -0.06395 0.01429 31 1PZ -0.02721 -0.03524 0.00458 0.01835 0.03989 32 11 C 1S 0.03903 0.20251 0.00423 -0.35199 0.29781 33 1PX -0.00704 0.05692 -0.03669 -0.04906 0.08985 34 1PY -0.02376 -0.08028 0.00042 0.08843 -0.01651 35 1PZ -0.00396 -0.02787 -0.00591 0.00473 -0.03659 36 12 H 1S 0.00348 0.09744 -0.04401 0.02714 0.18068 37 13 H 1S 0.00115 0.08087 -0.05037 0.13529 0.07828 38 14 H 1S 0.00919 0.06776 0.00092 -0.12346 0.14048 39 15 S 1S 0.62413 -0.03483 0.04120 0.03670 -0.00784 40 1PX -0.15322 0.15557 0.28715 -0.00746 -0.03910 41 1PY 0.12469 0.09537 0.32012 0.08975 0.01915 42 1PZ 0.11731 -0.01004 -0.05770 -0.04703 -0.01498 43 1D 0 -0.05505 0.00333 -0.01128 -0.01131 -0.00327 44 1D+1 -0.02966 0.01633 0.02716 -0.00320 -0.00484 45 1D-1 -0.01114 0.00664 0.01362 0.00006 0.00207 46 1D+2 0.00545 -0.02479 -0.07262 -0.01774 0.00298 47 1D-2 0.07479 -0.00616 0.00818 0.01074 0.00621 48 16 O 1S 0.40301 0.17226 0.59208 0.15134 0.03339 49 1PX -0.10522 0.01916 -0.04834 -0.06495 0.01665 50 1PY -0.21446 -0.04576 -0.17578 -0.05216 0.01446 51 1PZ 0.01634 0.01604 -0.00723 -0.04666 0.01550 52 17 O 1S 0.47652 -0.24403 -0.49700 -0.03439 0.04954 53 1PX 0.23622 -0.07413 -0.13657 -0.01029 0.00386 54 1PY 0.11709 -0.02569 -0.02515 0.01212 0.00986 55 1PZ -0.06831 0.03243 0.05104 -0.00947 -0.00913 56 18 H 1S 0.03051 0.07831 0.01719 -0.15477 0.09021 57 19 H 1S 0.03373 0.05443 -0.01882 -0.10068 -0.13833 6 7 8 9 10 O O O O O Eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 1 1 C 1S 0.30818 0.26574 0.10561 0.14540 -0.19176 2 1PX -0.08557 0.18384 0.14761 0.00134 -0.05211 3 1PY -0.16064 0.08743 0.17028 -0.11662 0.12763 4 1PZ 0.04254 -0.09418 -0.07207 -0.00368 0.02523 5 2 C 1S 0.26834 -0.20911 -0.29715 -0.04865 0.12729 6 1PX 0.17806 0.11895 0.02563 0.16422 -0.19338 7 1PY -0.03351 -0.05227 0.20079 -0.04618 0.03842 8 1PZ -0.08746 -0.06514 -0.00814 -0.09061 0.09389 9 3 C 1S -0.15307 -0.16656 0.20026 -0.16261 0.13015 10 1PX 0.14889 -0.23833 0.02314 -0.05170 0.10686 11 1PY 0.04239 -0.03093 0.31807 0.09735 -0.10792 12 1PZ -0.06094 0.10571 0.00151 0.00068 -0.07646 13 4 C 1S 0.10517 -0.20156 0.22713 0.13987 -0.15582 14 1PX -0.14443 -0.18321 -0.10338 0.08941 -0.12489 15 1PY 0.13547 0.11250 -0.28260 0.08296 -0.06003 16 1PZ 0.06294 0.08343 0.06119 -0.03755 0.06835 17 5 C 1S -0.29640 -0.17197 -0.28256 0.08110 -0.10916 18 1PX -0.14321 0.15736 -0.06829 -0.15534 0.19428 19 1PY 0.05003 -0.02312 -0.18796 0.05888 -0.06537 20 1PZ 0.07047 -0.08486 0.03766 0.08280 -0.10094 21 6 C 1S -0.25337 0.30968 0.09791 -0.16778 0.18873 22 1PX 0.03509 0.12680 0.06213 -0.05787 0.07495 23 1PY -0.20858 -0.13696 -0.22855 -0.06904 0.10495 24 1PZ -0.01927 -0.06664 -0.03096 0.02954 -0.03903 25 7 H 1S -0.12880 0.21035 -0.07592 0.10791 -0.17718 26 8 H 1S 0.15553 0.17755 0.05646 0.11268 -0.16631 27 9 H 1S 0.11189 -0.08052 -0.25494 -0.02144 0.06552 28 10 C 1S -0.32728 0.32719 -0.16772 0.10095 -0.24095 29 1PX -0.03949 -0.09165 0.07832 -0.16432 0.11443 30 1PY 0.00041 0.01057 0.15467 0.00905 0.03072 31 1PZ 0.01143 0.05288 -0.03180 0.01546 -0.11700 32 11 C 1S 0.37824 0.26299 -0.15397 -0.11639 0.20960 33 1PX 0.01654 -0.09878 0.03094 0.14313 -0.11432 34 1PY 0.00057 0.04045 -0.18318 -0.06415 0.09306 35 1PZ -0.00078 0.05377 0.00329 -0.01970 0.09786 36 12 H 1S -0.12272 -0.06708 -0.24895 0.04956 -0.06185 37 13 H 1S -0.12189 0.19839 0.04967 -0.12427 0.15277 38 14 H 1S 0.17367 0.12866 -0.17568 -0.08340 0.13065 39 15 S 1S -0.03711 0.01418 0.00794 0.41392 0.31697 40 1PX -0.04397 0.04526 -0.00498 0.07479 0.00701 41 1PY 0.01865 -0.04692 0.01637 -0.03753 -0.00532 42 1PZ -0.01788 0.06678 -0.02189 0.00017 -0.04347 43 1D 0 -0.00343 0.01119 -0.00360 0.00861 -0.00013 44 1D+1 -0.00511 0.00717 -0.00103 0.00661 0.00163 45 1D-1 0.00400 0.00232 0.00041 -0.00336 0.00608 46 1D+2 0.00529 0.00477 0.00184 -0.00833 0.00242 47 1D-2 0.00601 -0.00887 0.00420 -0.00765 -0.00220 48 16 O 1S 0.05049 -0.04618 -0.03669 -0.41145 -0.30345 49 1PX 0.03125 0.04679 -0.00922 -0.08625 -0.05599 50 1PY 0.03600 0.02006 -0.03590 -0.24659 -0.16209 51 1PZ 0.03223 0.06667 -0.02040 -0.03961 0.01664 52 17 O 1S 0.06762 -0.04544 0.00981 -0.41213 -0.29641 53 1PX -0.00663 0.01564 -0.00520 0.19167 0.15647 54 1PY 0.00847 -0.01254 0.00732 0.05159 0.06851 55 1PZ -0.00957 0.02528 -0.01154 -0.04636 -0.07750 56 18 H 1S 0.16104 0.18874 -0.07485 -0.11662 0.17107 57 19 H 1S -0.14469 0.15787 -0.17706 0.06745 -0.15042 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 0.03269 -0.03112 0.18268 0.00426 -0.02844 2 1PX 0.27513 -0.12697 0.10998 0.00956 0.16906 3 1PY -0.18980 -0.27659 -0.12774 0.00342 -0.10031 4 1PZ -0.14156 0.06506 -0.05647 -0.09731 -0.02892 5 2 C 1S 0.00753 0.07970 -0.17719 -0.00424 0.00149 6 1PX -0.12527 0.20477 0.06594 -0.09696 -0.06562 7 1PY -0.25010 -0.18299 0.20865 0.02375 -0.07553 8 1PZ 0.05739 -0.09876 -0.03372 -0.08258 0.11038 9 3 C 1S 0.10299 -0.02736 0.21074 0.00371 0.03514 10 1PX -0.15024 -0.07587 -0.14925 -0.06066 0.17247 11 1PY -0.07303 0.27014 -0.03601 -0.01854 0.08694 12 1PZ 0.06406 0.05656 0.06072 -0.23564 0.05458 13 4 C 1S 0.09592 -0.01551 -0.21243 -0.01719 0.06751 14 1PX -0.11851 -0.18831 0.11581 -0.07689 0.14035 15 1PY 0.14140 -0.20250 -0.13188 -0.00399 -0.14858 16 1PZ 0.05576 0.10834 -0.04903 -0.23940 0.02314 17 5 C 1S 0.00205 0.07564 0.17456 0.00557 0.01402 18 1PX -0.00478 0.25132 0.03362 -0.08447 -0.05738 19 1PY 0.27970 0.06209 0.22375 0.04683 0.00831 20 1PZ 0.00071 -0.12403 -0.01627 -0.08630 0.08611 21 6 C 1S 0.04183 -0.02306 -0.19246 -0.01159 -0.01725 22 1PX 0.32493 -0.00226 -0.13979 0.00300 0.14043 23 1PY 0.04234 0.31659 -0.03664 -0.02906 0.02781 24 1PZ 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0.01956 0.00900 44 1D+1 -0.00109 0.00387 0.00299 -0.01030 -0.02040 45 1D-1 -0.00620 0.01343 0.00594 0.00224 -0.00240 46 1D+2 -0.00130 0.00340 0.00630 0.03316 0.04816 47 1D-2 0.00734 0.00049 -0.00743 0.03786 -0.02841 48 16 O 1S -0.01704 -0.02840 -0.01985 0.12514 0.22132 49 1PX -0.02628 0.04995 -0.03854 0.42063 -0.07961 50 1PY -0.04988 -0.03386 0.02352 0.08982 0.47029 51 1PZ -0.11509 0.14721 0.01703 0.27905 0.06447 52 17 O 1S 0.03601 0.03204 -0.02087 -0.06370 -0.31547 53 1PX -0.04660 -0.01051 0.00252 0.27862 0.38454 54 1PY 0.00606 -0.00707 0.03694 -0.20122 0.17806 55 1PZ -0.05933 0.09076 -0.04090 0.17360 -0.19018 56 18 H 1S -0.18783 0.15700 0.12322 -0.08733 0.08498 57 19 H 1S -0.07758 -0.20234 -0.17716 -0.01970 0.04168 16 17 18 19 20 O O O O O Eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 1 1 C 1S -0.02332 0.02695 0.03763 -0.05881 0.00801 2 1PX 0.20302 -0.22862 -0.12249 -0.10159 0.11271 3 1PY 0.01517 0.07472 0.17683 -0.02857 0.30331 4 1PZ -0.07569 0.13370 0.05221 0.03698 0.10510 5 2 C 1S 0.02207 0.06662 0.00118 0.05271 0.06195 6 1PX -0.19073 0.11509 0.05727 0.08160 -0.08317 7 1PY -0.00745 0.43538 -0.00570 -0.11334 -0.10033 8 1PZ 0.12515 -0.02581 -0.03862 -0.04607 0.21006 9 3 C 1S 0.02189 0.05036 -0.03270 0.02936 -0.03619 10 1PX 0.19949 0.19948 -0.21618 -0.09594 0.00941 11 1PY -0.03160 -0.01130 -0.16551 0.11224 -0.15910 12 1PZ -0.06476 -0.05141 0.09514 0.05436 0.16814 13 4 C 1S 0.02508 -0.03890 -0.03186 -0.00671 -0.05852 14 1PX 0.20676 -0.13895 -0.14171 0.08175 0.13450 15 1PY -0.06152 0.03758 0.26098 -0.05181 0.17106 16 1PZ -0.04437 0.09128 0.04451 -0.11529 0.11267 17 5 C 1S 0.02203 -0.06571 -0.00337 -0.07175 0.04170 18 1PX -0.15986 0.05982 0.04452 -0.07652 -0.06095 19 1PY 0.09066 0.44764 -0.00642 -0.10645 0.13164 20 1PZ 0.11883 -0.02128 -0.03986 -0.00670 0.19122 21 6 C 1S -0.02296 -0.03169 0.03747 0.05231 0.02149 22 1PX 0.17134 0.28857 -0.16327 0.09457 0.01680 23 1PY -0.10718 -0.03476 -0.10615 0.05679 -0.30624 24 1PZ -0.05840 -0.13634 0.06925 -0.07941 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-0.00589 -0.02287 -0.00838 0.00145 45 1D-1 0.03561 -0.00643 0.02981 -0.00828 -0.01528 46 1D+2 -0.04121 0.00034 0.02528 0.00631 -0.00606 47 1D-2 -0.03918 -0.00125 -0.06340 -0.01591 0.05733 48 16 O 1S -0.16458 0.02512 0.01460 -0.00384 0.05783 49 1PX -0.19825 -0.01108 -0.20883 -0.02434 0.17641 50 1PY -0.20191 0.03692 0.17312 0.03481 -0.02625 51 1PZ 0.33167 -0.03085 0.28039 -0.05409 -0.05891 52 17 O 1S 0.08896 -0.02425 -0.14030 -0.00533 0.01100 53 1PX -0.13374 0.03734 0.13287 0.00412 0.10335 54 1PY 0.13581 0.01142 0.36543 0.06515 -0.26206 55 1PZ 0.40531 0.00891 0.15475 0.07318 -0.04534 56 18 H 1S 0.11015 -0.09509 -0.11405 -0.27054 0.09133 57 19 H 1S -0.00234 0.02402 -0.09945 -0.26705 -0.26892 21 22 23 24 25 O O O O O Eigenvalues -- -0.48166 -0.45781 -0.44367 -0.43622 -0.42762 1 1 C 1S 0.00770 -0.02965 0.00486 0.01692 -0.00621 2 1PX 0.10790 -0.27343 -0.08997 0.02538 -0.01670 3 1PY -0.15889 0.04002 0.02179 0.30216 -0.04340 4 1PZ 0.29497 0.12311 -0.25727 0.06158 0.02582 5 2 C 1S -0.04255 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0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823308 Mulliken charges: 1 1 C -0.055100 2 C -0.259798 3 C 0.204514 4 C -0.142556 5 C -0.069774 6 C -0.221143 7 H 0.178583 8 H 0.141273 9 H 0.160587 10 C -0.543461 11 C -0.089145 12 H 0.143322 13 H 0.154486 14 H 0.147765 15 S 1.198149 16 O -0.638806 17 O -0.633182 18 H 0.147594 19 H 0.176692 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086173 2 C -0.099211 3 C 0.204514 4 C -0.142556 5 C 0.073548 6 C -0.066657 10 C -0.188186 11 C 0.206214 15 S 1.198149 16 O -0.638806 17 O -0.633182 APT charges: 1 1 C 0.118595 2 C -0.407804 3 C 0.488928 4 C -0.430145 5 C 0.039186 6 C -0.438993 7 H 0.186820 8 H 0.172898 9 H 0.183926 10 C -0.885580 11 C 0.039384 12 H 0.161256 13 H 0.201005 14 H 0.185739 15 S 1.399851 16 O -0.536319 17 O -0.835902 18 H 0.129419 19 H 0.227720 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291493 2 C -0.223878 3 C 0.488928 4 C -0.430145 5 C 0.200442 6 C -0.237989 10 C -0.471040 11 C 0.354542 15 S 1.399851 16 O -0.536319 17 O -0.835902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8205 Y= 0.5584 Z= -0.3803 Tot= 2.9003 N-N= 3.373160163745D+02 E-N=-6.031488322366D+02 KE=-3.430471331454D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.168736 -0.903631 2 O -1.101675 -1.079845 3 O -1.080562 -0.893065 4 O -1.018450 -1.014050 5 O -0.992433 -1.003332 6 O -0.905683 -0.908851 7 O -0.848906 -0.859793 8 O -0.775896 -0.777238 9 O -0.747677 -0.660448 10 O -0.716777 -0.679376 11 O -0.636858 -0.621374 12 O -0.613533 -0.578996 13 O -0.593757 -0.609627 14 O -0.561411 -0.453687 15 O -0.544897 -0.420808 16 O -0.540172 -0.425707 17 O -0.531518 -0.525534 18 O -0.518624 -0.427110 19 O -0.513119 -0.530803 20 O -0.496814 -0.469511 21 O -0.481656 -0.445771 22 O -0.457806 -0.442640 23 O -0.443670 -0.332509 24 O -0.436215 -0.436624 25 O -0.427615 -0.277547 26 O -0.401412 -0.384028 27 O -0.380389 -0.366194 28 O -0.343876 -0.288711 29 O -0.312835 -0.335547 30 V -0.038823 -0.289051 31 V -0.013121 -0.177995 32 V 0.022819 -0.163618 33 V 0.030636 -0.238921 34 V 0.040733 -0.195663 35 V 0.088662 -0.205864 36 V 0.100918 -0.068894 37 V 0.138643 -0.214490 38 V 0.140114 -0.210251 39 V 0.156065 -0.225794 40 V 0.165490 -0.197082 41 V 0.179584 -0.216213 42 V 0.185503 -0.207823 43 V 0.189862 -0.214366 44 V 0.203148 -0.217395 45 V 0.205690 -0.239004 46 V 0.209841 -0.244579 47 V 0.210876 -0.255889 48 V 0.212360 -0.238423 49 V 0.219695 -0.221974 50 V 0.221229 -0.212581 51 V 0.222686 -0.224491 52 V 0.234456 -0.256055 53 V 0.279216 -0.063812 54 V 0.288618 -0.119637 55 V 0.294512 -0.095717 56 V 0.299856 -0.102749 57 V 0.331063 -0.035810 Total kinetic energy from orbitals=-3.430471331454D+01 Exact polarizability: 159.972 11.122 117.255 -17.454 0.061 47.190 Approx polarizability: 127.264 14.940 106.598 -18.811 -1.835 37.927 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 --- -351.6908 -1.4661 -0.4165 -0.2011 0.2297 0.5209 Low frequencies --- 1.3081 66.1113 96.0089 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2686316 37.4148429 41.2749266 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 -- -351.6908 66.1112 96.0089 Red. masses -- 7.2550 7.5119 5.8483 Frc consts -- 0.5287 0.0193 0.0318 IR Inten -- 33.3607 3.0370 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.11 0.05 0.03 0.22 -0.02 0.22 2 6 0.02 -0.02 -0.02 0.04 0.01 -0.14 0.18 -0.04 0.12 3 6 0.00 -0.02 0.06 0.01 -0.03 -0.12 0.06 -0.05 -0.09 4 6 0.02 0.06 0.06 0.01 -0.01 -0.03 0.02 -0.04 -0.13 5 6 0.05 0.01 -0.01 0.10 0.03 0.16 -0.01 -0.03 -0.17 6 6 0.01 0.01 -0.02 0.16 0.06 0.21 0.11 -0.02 0.03 7 1 -0.04 0.06 -0.07 0.03 -0.11 -0.08 0.01 -0.09 -0.17 8 1 0.00 0.00 -0.03 0.14 0.08 0.04 0.34 -0.01 0.43 9 1 0.00 -0.02 -0.03 0.00 0.01 -0.29 0.24 -0.04 0.21 10 6 0.20 -0.08 0.27 0.02 -0.07 -0.13 0.04 -0.07 -0.15 11 6 0.31 0.10 0.29 -0.03 -0.04 -0.10 0.04 -0.05 -0.03 12 1 0.05 0.01 -0.02 0.12 0.04 0.27 -0.11 -0.03 -0.33 13 1 0.00 -0.03 -0.05 0.23 0.09 0.38 0.11 0.00 0.04 14 1 0.39 0.14 0.47 -0.01 -0.03 -0.07 0.01 -0.05 -0.02 15 16 -0.12 0.04 -0.11 -0.13 -0.06 0.00 -0.13 0.10 0.00 16 8 -0.23 -0.06 -0.24 0.04 -0.11 -0.24 -0.18 0.11 0.17 17 8 -0.02 -0.05 -0.02 -0.12 0.22 0.34 -0.09 -0.04 -0.03 18 1 -0.02 0.04 -0.14 -0.12 -0.06 -0.21 0.12 -0.07 0.06 19 1 0.14 -0.06 0.26 0.04 -0.07 -0.18 0.06 -0.07 -0.18 4 5 6 A A A Frequencies -- 107.7790 158.3496 218.2982 Red. masses -- 4.9992 13.1323 5.5489 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9399 6.9541 38.8349 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.04 0.05 0.05 -0.08 -0.02 -0.01 0.06 2 6 0.13 -0.02 0.16 0.07 0.05 -0.03 -0.03 0.05 0.09 3 6 0.03 -0.08 0.08 0.10 0.04 0.05 -0.05 0.10 -0.06 4 6 -0.06 -0.06 0.06 0.11 0.03 0.01 0.09 0.09 0.07 5 6 -0.17 0.01 -0.11 0.11 0.04 0.02 0.06 0.03 -0.03 6 6 -0.14 0.07 -0.16 0.09 0.05 -0.04 -0.03 -0.02 -0.10 7 1 -0.06 -0.17 -0.05 0.17 0.08 0.15 -0.15 0.08 -0.22 8 1 0.11 0.09 0.08 0.00 0.05 -0.16 -0.01 -0.05 0.16 9 1 0.27 -0.04 0.32 0.07 0.05 -0.05 -0.03 0.06 0.21 10 6 0.03 -0.14 0.02 0.11 0.04 0.13 -0.18 0.13 -0.32 11 6 -0.07 -0.10 0.12 0.07 0.03 -0.05 0.18 0.11 0.22 12 1 -0.29 0.02 -0.22 0.12 0.04 0.06 0.09 0.02 -0.07 13 1 -0.24 0.12 -0.33 0.08 0.04 -0.04 -0.08 -0.08 -0.25 14 1 -0.11 -0.09 0.17 0.04 0.01 -0.13 0.22 0.13 0.33 15 16 0.03 0.01 -0.06 -0.11 -0.14 0.18 -0.01 -0.13 -0.06 16 8 0.16 -0.04 -0.10 0.12 -0.22 0.12 0.04 -0.13 0.09 17 8 -0.03 0.25 0.04 -0.47 0.23 -0.49 -0.04 0.00 0.08 18 1 -0.06 -0.16 0.12 0.11 0.06 0.00 0.12 0.06 0.13 19 1 0.07 -0.15 -0.02 0.16 0.04 0.20 -0.17 0.13 -0.37 7 8 9 A A A Frequencies -- 239.2838 291.8144 304.0019 Red. masses -- 3.7028 10.5482 10.8878 Frc consts -- 0.1249 0.5292 0.5928 IR Inten -- 8.2934 42.1460 109.5469 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.15 0.03 0.01 0.06 0.01 -0.02 -0.01 2 6 0.12 0.00 0.18 0.00 0.00 0.01 0.04 -0.02 0.05 3 6 0.09 0.00 0.13 -0.05 -0.02 -0.06 -0.01 -0.03 -0.03 4 6 0.08 -0.01 0.12 -0.01 -0.02 0.06 -0.04 -0.01 0.02 5 6 0.12 -0.01 0.19 -0.03 0.00 0.01 0.01 -0.03 0.07 6 6 -0.03 -0.01 -0.12 -0.05 0.02 -0.06 -0.04 -0.02 -0.04 7 1 -0.06 -0.04 -0.11 -0.02 -0.23 0.03 -0.02 -0.30 0.02 8 1 -0.13 -0.01 -0.33 0.10 0.02 0.19 0.02 -0.02 0.00 9 1 0.22 0.00 0.38 0.04 0.00 0.04 0.10 -0.03 0.16 10 6 0.00 0.00 -0.08 -0.09 -0.06 -0.19 -0.05 -0.12 -0.18 11 6 -0.03 -0.02 -0.14 0.07 0.05 0.06 0.05 0.07 -0.01 12 1 0.24 -0.01 0.42 -0.07 0.00 -0.03 0.05 -0.03 0.16 13 1 -0.10 0.00 -0.25 -0.12 0.03 -0.18 -0.08 0.00 -0.11 14 1 -0.06 -0.05 -0.28 0.23 0.06 0.18 0.19 0.07 0.04 15 16 -0.08 0.04 -0.04 -0.08 0.16 0.30 0.25 -0.13 0.20 16 8 -0.05 0.03 -0.01 0.26 0.00 -0.39 -0.47 0.19 -0.20 17 8 -0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 0.22 -0.09 18 1 -0.06 0.05 -0.14 -0.05 0.10 -0.09 -0.14 0.14 -0.24 19 1 0.00 0.00 -0.16 -0.11 -0.08 -0.43 0.03 -0.15 -0.34 10 11 12 A A A Frequencies -- 348.0487 419.6481 436.5594 Red. masses -- 2.7378 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6127 4.4550 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.01 -0.07 -0.09 -0.06 0.08 -0.05 0.15 2 6 0.03 -0.03 0.00 -0.03 0.04 0.07 -0.08 0.02 -0.13 3 6 0.05 -0.01 -0.04 0.06 0.15 0.03 0.03 0.07 -0.01 4 6 0.06 -0.02 -0.02 0.00 0.15 -0.06 0.08 0.07 0.14 5 6 0.04 0.01 0.00 0.04 0.01 -0.08 0.06 -0.01 0.05 6 6 0.02 -0.01 -0.03 0.03 -0.10 0.08 -0.07 -0.05 -0.13 7 1 0.14 0.46 0.00 -0.06 -0.31 -0.04 0.08 -0.15 0.11 8 1 0.04 0.00 0.00 -0.20 -0.14 -0.22 0.21 -0.07 0.48 9 1 0.04 -0.03 0.03 -0.12 0.06 0.14 -0.23 0.04 -0.29 10 6 -0.03 0.24 0.01 0.11 -0.08 -0.06 0.08 -0.03 0.02 11 6 -0.10 -0.21 0.11 -0.13 -0.01 0.09 -0.09 -0.01 -0.03 12 1 0.05 0.01 0.03 0.13 -0.02 -0.16 0.08 -0.02 -0.02 13 1 0.01 -0.01 -0.05 0.14 -0.16 0.24 -0.24 -0.07 -0.47 14 1 -0.29 -0.14 0.30 -0.36 0.04 0.22 -0.20 -0.02 -0.09 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 -0.01 0.00 -0.01 16 8 -0.05 0.04 -0.09 0.01 0.00 -0.03 -0.02 0.01 0.00 17 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.06 -0.48 0.10 -0.04 -0.28 0.13 -0.11 -0.07 -0.06 19 1 -0.21 0.29 0.20 0.34 -0.14 -0.22 0.13 -0.04 -0.13 13 14 15 A A A Frequencies -- 448.2690 489.3973 558.2152 Red. masses -- 2.8238 4.8023 6.7801 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6059 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 -0.16 -0.08 0.25 -0.04 -0.13 2 6 -0.02 0.02 -0.06 0.13 -0.14 -0.06 0.12 0.33 -0.05 3 6 0.09 -0.02 0.22 0.18 -0.02 -0.08 -0.15 0.05 0.05 4 6 0.10 -0.03 0.19 -0.15 0.07 0.10 -0.16 0.02 0.06 5 6 -0.07 -0.02 -0.14 -0.18 -0.06 0.07 -0.03 -0.35 0.02 6 6 0.07 0.01 0.08 -0.17 -0.08 0.11 0.24 -0.08 -0.12 7 1 -0.05 -0.02 -0.01 0.28 0.36 -0.13 -0.15 -0.01 0.10 8 1 -0.11 0.02 -0.24 0.18 -0.03 -0.17 0.10 -0.22 -0.05 9 1 -0.16 0.01 -0.39 0.03 -0.11 -0.03 0.13 0.31 0.00 10 6 -0.05 0.04 -0.07 0.14 0.15 -0.09 -0.15 0.00 0.09 11 6 0.03 -0.03 -0.02 -0.07 0.20 0.04 -0.12 0.08 0.09 12 1 -0.30 -0.01 -0.52 -0.11 -0.08 -0.03 -0.01 -0.33 0.05 13 1 0.08 0.03 0.12 -0.18 0.08 0.14 0.18 0.17 -0.07 14 1 -0.05 -0.09 -0.29 0.11 0.16 -0.07 -0.07 0.09 0.12 15 16 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 -0.04 0.02 -0.04 0.02 -0.02 0.01 0.00 0.01 -0.01 17 8 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.07 0.08 0.05 -0.15 0.41 0.00 -0.14 0.10 0.08 19 1 -0.14 0.05 -0.26 -0.03 0.20 0.05 -0.13 0.00 0.11 16 17 18 A A A Frequencies -- 707.5555 712.6898 747.4995 Red. masses -- 1.4219 1.7266 1.1258 Frc consts -- 0.4194 0.5167 0.3706 IR Inten -- 21.3560 0.7097 7.5453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.03 0.00 0.05 0.00 0.00 -0.01 2 6 0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.01 -0.01 3 6 -0.05 0.01 -0.09 0.07 -0.01 0.16 0.03 0.00 0.05 4 6 0.05 0.01 0.11 -0.07 0.00 -0.13 -0.02 -0.01 -0.05 5 6 0.01 0.00 -0.02 0.02 0.00 0.03 -0.01 0.00 -0.01 6 6 0.03 0.00 0.04 -0.01 0.00 -0.03 -0.01 0.00 -0.01 7 1 0.02 0.03 -0.01 -0.23 0.07 -0.29 0.29 -0.19 0.47 8 1 -0.08 -0.01 -0.14 -0.06 0.01 -0.12 0.05 0.00 0.09 9 1 0.05 0.01 0.12 -0.23 -0.01 -0.49 0.04 -0.01 0.08 10 6 0.01 -0.01 0.01 -0.02 0.01 -0.05 0.00 0.04 0.04 11 6 -0.03 -0.02 -0.07 -0.01 0.01 -0.02 0.00 0.00 -0.01 12 1 -0.17 0.00 -0.37 0.04 0.00 0.09 0.05 0.00 0.10 13 1 -0.02 -0.01 -0.08 -0.10 0.00 -0.21 0.05 0.01 0.10 14 1 0.31 0.08 0.43 0.23 0.11 0.45 0.15 0.05 0.24 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 16 8 0.01 0.00 0.03 0.01 -0.01 0.02 0.00 -0.01 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.40 -0.08 -0.52 -0.20 -0.09 -0.27 -0.13 -0.04 -0.18 19 1 0.05 -0.02 0.14 0.10 -0.02 0.15 -0.28 0.09 -0.62 19 20 21 A A A Frequencies -- 813.7905 822.3785 855.4553 Red. masses -- 1.2854 5.2312 2.8850 Frc consts -- 0.5016 2.0845 1.2439 IR Inten -- 51.7058 5.3825 28.6389 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.21 0.22 0.12 0.04 -0.04 -0.02 2 6 0.04 0.01 0.05 -0.09 -0.19 0.07 0.06 -0.14 -0.04 3 6 -0.03 0.00 -0.05 0.09 -0.04 -0.07 -0.07 -0.11 0.04 4 6 -0.01 0.00 -0.05 -0.11 0.02 0.04 -0.01 0.13 0.02 5 6 0.03 0.02 0.06 0.03 -0.22 0.01 0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 0.09 -0.12 0.05 0.01 -0.02 7 1 0.15 -0.08 0.24 0.34 0.16 0.01 -0.10 0.18 -0.15 8 1 -0.21 0.00 -0.47 -0.33 0.12 -0.01 0.12 0.05 -0.04 9 1 -0.11 0.01 -0.21 0.00 -0.21 -0.10 0.17 -0.16 -0.04 10 6 -0.01 -0.01 0.03 0.14 0.01 -0.06 -0.11 -0.09 0.04 11 6 0.02 0.01 0.01 -0.11 0.10 0.07 -0.07 0.12 0.01 12 1 -0.14 0.01 -0.29 -0.14 -0.17 -0.01 0.18 0.08 -0.14 13 1 -0.30 0.00 -0.53 0.19 -0.03 -0.31 0.08 -0.11 -0.05 14 1 -0.09 -0.01 -0.08 -0.08 0.06 -0.07 -0.50 0.13 -0.03 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.12 0.03 17 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.04 -0.02 18 1 0.15 -0.02 0.17 -0.09 0.25 0.12 -0.13 -0.14 -0.11 19 1 -0.11 0.01 -0.15 -0.04 0.06 -0.08 -0.56 0.04 -0.05 22 23 24 A A A Frequencies -- 893.3514 897.8432 945.4776 Red. masses -- 4.4539 1.6007 1.5382 Frc consts -- 2.0943 0.7603 0.8102 IR Inten -- 84.3048 16.3454 6.3013 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 -0.03 0.00 -0.07 -0.03 0.02 -0.01 2 6 0.06 -0.12 0.03 -0.04 -0.04 -0.11 -0.02 0.10 0.03 3 6 -0.02 -0.05 0.00 0.04 -0.01 0.08 0.03 -0.02 0.02 4 6 0.04 0.06 0.05 -0.03 0.00 -0.06 0.02 0.00 -0.01 5 6 0.06 0.09 -0.07 0.04 0.00 0.07 -0.03 -0.04 0.05 6 6 0.01 0.00 -0.07 0.04 0.00 0.06 -0.04 -0.02 0.00 7 1 0.14 -0.12 0.31 -0.15 -0.07 -0.06 0.46 0.40 -0.05 8 1 0.08 0.06 -0.08 0.20 0.03 0.33 -0.02 -0.06 0.18 9 1 -0.03 -0.13 -0.33 0.31 -0.04 0.53 -0.08 0.09 -0.02 10 6 -0.10 -0.07 0.04 -0.02 0.01 0.00 0.05 -0.11 -0.05 11 6 -0.06 0.11 0.02 0.00 0.03 0.00 0.06 0.04 -0.06 12 1 0.25 0.07 0.09 -0.22 0.00 -0.42 -0.10 -0.04 -0.12 13 1 0.21 -0.10 0.26 -0.16 0.01 -0.32 -0.01 0.03 0.11 14 1 0.05 0.17 0.30 -0.03 0.06 0.10 -0.23 0.12 0.20 15 16 0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 0.29 -0.03 0.02 0.05 -0.01 0.01 0.02 0.00 17 8 -0.19 -0.09 0.06 -0.04 -0.02 0.01 -0.01 -0.01 0.00 18 1 0.05 0.10 0.16 0.08 -0.04 0.08 0.17 -0.38 0.02 19 1 -0.03 -0.09 0.35 0.10 -0.02 0.02 -0.42 0.05 0.18 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6936 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0110 1.4699 3.7760 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.03 0.02 0.07 -0.07 0.00 -0.14 2 6 -0.04 0.08 -0.03 -0.03 -0.02 -0.07 0.05 -0.01 0.09 3 6 0.03 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 4 6 -0.03 -0.01 -0.01 0.03 0.01 0.04 0.01 0.00 0.02 5 6 0.03 0.08 -0.07 -0.09 -0.04 -0.10 -0.04 -0.01 -0.07 6 6 0.03 -0.02 0.05 0.02 0.00 0.07 0.06 0.00 0.12 7 1 0.26 0.27 -0.07 -0.07 -0.01 -0.05 0.01 -0.05 0.07 8 1 -0.10 -0.11 -0.01 -0.15 0.04 -0.34 0.30 0.01 0.57 9 1 0.04 0.08 0.23 0.20 -0.02 0.32 -0.18 -0.01 -0.38 10 6 0.02 -0.08 -0.03 0.00 0.01 0.00 -0.01 0.01 0.00 11 6 -0.06 -0.06 0.07 0.04 0.04 -0.05 0.01 0.01 -0.01 12 1 0.21 0.06 0.16 0.23 -0.03 0.55 0.13 -0.01 0.27 13 1 -0.10 -0.15 -0.28 -0.18 0.08 -0.28 -0.23 0.02 -0.43 14 1 0.34 -0.14 -0.21 -0.20 0.10 0.17 -0.04 0.01 0.01 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 0.02 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 17 8 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 18 1 -0.21 0.45 -0.03 0.08 -0.31 -0.06 0.01 -0.05 -0.02 19 1 -0.31 0.04 0.12 0.04 -0.01 0.00 0.06 -0.01 0.02 28 29 30 A A A Frequencies -- 1040.5409 1058.0249 1106.3704 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.5072 19.8693 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.16 0.02 2 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.03 0.06 -0.01 3 6 0.02 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 0.03 -0.01 5 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.10 -0.13 0.05 7 1 0.43 -0.20 0.55 0.11 -0.06 0.15 -0.06 -0.02 -0.02 8 1 0.01 0.02 -0.03 0.00 0.01 0.00 0.07 0.29 -0.03 9 1 0.07 -0.02 0.07 0.01 0.00 -0.01 0.53 -0.07 -0.28 10 6 -0.08 0.01 -0.09 -0.02 0.01 -0.03 0.00 0.02 0.01 11 6 -0.01 0.02 -0.01 0.08 0.01 0.09 -0.01 -0.01 0.01 12 1 0.04 0.01 0.01 -0.03 -0.01 -0.02 0.49 -0.18 -0.27 13 1 0.01 -0.02 0.00 -0.01 0.04 0.02 -0.04 -0.34 0.02 14 1 0.06 0.04 0.11 -0.38 -0.10 -0.47 0.05 -0.02 -0.02 15 16 -0.03 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 16 8 -0.03 -0.05 -0.01 0.02 0.03 0.02 0.00 0.00 0.00 17 8 0.07 0.03 -0.02 -0.04 -0.02 0.01 0.01 0.00 0.00 18 1 0.07 0.02 0.10 -0.43 -0.16 -0.56 -0.02 0.05 0.01 19 1 0.31 -0.08 0.54 0.11 -0.02 0.13 0.05 0.00 -0.05 31 32 33 A A A Frequencies -- 1166.9200 1178.5301 1194.4458 Red. masses -- 1.3700 11.5472 1.0587 Frc consts -- 1.0992 9.4495 0.8900 IR Inten -- 11.9880 266.7601 1.8191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 3 6 -0.02 0.08 0.02 -0.01 0.02 0.01 -0.01 0.04 0.01 4 6 0.05 0.06 -0.04 0.00 0.04 0.01 -0.03 -0.03 0.01 5 6 -0.01 -0.07 0.01 0.00 -0.04 0.00 0.01 -0.01 -0.01 6 6 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.05 -0.01 0.11 -0.12 0.20 0.03 0.03 -0.01 8 1 0.34 0.45 -0.17 0.13 0.19 -0.07 0.36 0.48 -0.18 9 1 -0.29 0.02 0.15 -0.11 0.02 0.07 -0.24 0.08 0.12 10 6 -0.01 -0.05 0.00 -0.01 0.00 -0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 -0.05 -0.06 0.01 0.00 0.00 12 1 0.28 -0.13 -0.15 0.18 -0.07 -0.10 -0.27 0.05 0.14 13 1 -0.13 0.53 0.07 -0.05 0.21 0.02 0.14 -0.63 -0.08 14 1 0.16 -0.07 -0.08 0.18 -0.02 0.14 -0.03 0.00 0.01 15 16 -0.01 -0.01 0.00 0.29 0.24 -0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 -0.30 -0.01 0.00 0.00 0.00 17 8 0.02 0.01 -0.01 -0.47 -0.18 0.16 0.00 0.00 0.00 18 1 -0.02 0.05 -0.01 0.19 0.09 0.24 0.00 -0.04 -0.01 19 1 -0.18 0.01 0.07 -0.03 0.01 0.25 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 1271.4440 1301.9217 1322.5820 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2398 IR Inten -- 1.0050 27.1085 23.0333 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 0.00 -0.04 0.00 -0.02 0.02 0.01 2 6 -0.01 -0.03 0.01 -0.03 0.02 0.01 -0.02 0.04 0.01 3 6 -0.04 0.10 0.03 -0.05 -0.03 0.02 0.03 -0.06 -0.02 4 6 0.06 0.07 -0.04 -0.03 -0.04 0.02 0.04 -0.03 -0.02 5 6 0.00 -0.03 0.00 0.03 0.03 -0.02 0.04 0.00 -0.02 6 6 -0.01 -0.02 0.00 0.01 0.00 -0.01 -0.01 -0.06 0.01 7 1 0.11 0.13 -0.01 0.33 0.51 -0.10 -0.11 -0.16 0.02 8 1 0.05 0.05 -0.03 0.13 0.15 -0.06 0.08 0.14 -0.04 9 1 0.60 -0.19 -0.30 0.06 -0.01 -0.03 -0.07 0.05 0.04 10 6 -0.01 -0.03 0.00 -0.03 0.00 0.01 0.02 0.02 0.00 11 6 -0.01 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.01 12 1 -0.57 0.11 0.29 0.12 0.00 -0.06 -0.21 0.05 0.11 13 1 -0.03 0.08 0.02 -0.02 0.16 0.01 -0.08 0.23 0.04 14 1 0.10 -0.04 -0.03 -0.15 0.04 0.09 -0.52 0.14 0.33 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.08 0.01 -0.01 0.09 0.01 -0.12 0.61 -0.01 19 1 -0.05 -0.01 0.00 0.57 -0.16 -0.36 -0.10 0.04 0.07 37 38 39 A A A Frequencies -- 1359.6750 1382.1730 1448.0936 Red. masses -- 1.9049 1.9546 6.5208 Frc consts -- 2.0749 2.2001 8.0565 IR Inten -- 7.2004 14.5383 16.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.02 0.01 0.14 -0.01 0.00 0.19 0.00 2 6 0.08 -0.09 -0.04 0.06 -0.01 -0.03 0.18 -0.15 -0.09 3 6 -0.04 0.09 0.03 0.04 -0.09 -0.02 -0.11 0.35 0.06 4 6 0.08 0.06 -0.05 0.07 0.07 -0.03 -0.25 -0.28 0.12 5 6 -0.10 -0.06 0.05 0.05 -0.02 -0.03 0.22 0.06 -0.12 6 6 -0.03 0.07 0.01 -0.04 -0.14 0.02 -0.07 -0.18 0.03 7 1 0.13 0.23 -0.02 0.04 0.17 -0.03 0.06 0.04 0.00 8 1 -0.28 -0.36 0.14 -0.14 -0.09 0.07 -0.29 -0.25 0.14 9 1 -0.21 0.01 0.11 -0.45 0.13 0.22 -0.07 -0.02 0.04 10 6 -0.06 -0.04 0.02 -0.08 -0.02 0.04 0.05 -0.02 -0.03 11 6 0.04 -0.07 -0.01 -0.06 0.05 0.03 0.05 0.01 -0.02 12 1 0.13 -0.09 -0.06 -0.48 0.10 0.25 -0.02 0.05 0.02 13 1 0.08 -0.42 -0.04 -0.09 0.15 0.05 -0.15 0.39 0.08 14 1 -0.27 0.03 0.20 0.29 -0.03 -0.17 -0.22 0.02 0.09 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 0.45 -0.02 -0.01 -0.20 0.02 0.02 -0.12 -0.02 19 1 0.11 -0.07 -0.09 0.24 -0.10 -0.15 -0.22 0.09 0.10 40 41 42 A A A Frequencies -- 1572.6916 1651.0686 1658.7901 Red. masses -- 8.3350 9.6259 9.8552 Frc consts -- 12.1463 15.4604 15.9772 IR Inten -- 140.3563 98.4879 18.0632 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.04 0.05 -0.05 0.00 0.02 0.35 0.24 -0.17 2 6 0.17 0.03 -0.08 -0.03 0.02 0.01 -0.32 -0.13 0.16 3 6 -0.31 -0.25 0.13 0.44 0.10 -0.19 -0.21 -0.05 0.09 4 6 -0.24 0.39 0.09 -0.37 0.26 0.15 -0.06 0.09 0.02 5 6 0.15 -0.09 -0.07 -0.04 0.08 0.02 -0.25 0.26 0.13 6 6 -0.07 0.07 0.03 0.10 -0.12 -0.05 0.20 -0.37 -0.10 7 1 0.15 -0.18 0.13 -0.15 0.14 0.05 0.10 -0.07 -0.04 8 1 -0.09 -0.02 0.04 0.05 0.10 -0.02 0.19 -0.03 -0.10 9 1 -0.21 0.11 0.09 0.11 -0.02 -0.05 -0.09 -0.16 0.03 10 6 0.20 0.14 -0.14 -0.32 -0.12 0.15 0.18 0.06 -0.08 11 6 0.15 -0.25 -0.11 0.25 -0.26 -0.11 0.08 -0.08 -0.03 12 1 -0.22 0.01 0.10 -0.07 0.08 0.02 -0.01 0.18 0.00 13 1 -0.07 0.08 0.03 0.06 0.09 -0.03 0.17 -0.10 -0.09 14 1 0.07 -0.18 0.02 -0.08 -0.16 0.08 0.00 -0.05 0.02 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.04 0.05 0.02 0.01 0.00 0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.22 0.06 0.05 0.19 0.07 -0.08 0.06 0.02 -0.03 19 1 0.14 0.10 0.06 0.00 -0.18 -0.04 0.00 0.09 0.03 43 44 45 A A A Frequencies -- 1734.2684 2707.7573 2709.9236 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0370 4.7355 4.7331 IR Inten -- 48.6882 34.7784 63.6496 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.14 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 -0.07 0.20 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 -0.01 0.00 4 6 -0.10 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.25 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 0.28 0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.01 -0.01 -0.07 0.06 0.07 -0.49 0.40 0.53 8 1 -0.02 -0.27 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 9 1 0.04 -0.18 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 10 6 -0.02 -0.01 0.01 0.00 -0.01 -0.01 0.03 -0.07 -0.04 11 6 0.01 -0.02 -0.01 -0.05 -0.05 0.05 0.01 0.01 -0.01 12 1 -0.11 -0.14 0.05 -0.01 -0.05 0.00 0.00 0.00 0.00 13 1 -0.09 -0.25 0.04 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.01 -0.02 0.00 0.03 0.59 -0.14 0.00 -0.09 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.01 0.01 0.59 0.08 -0.49 -0.08 -0.01 0.07 19 1 0.00 -0.02 0.00 0.02 0.08 0.00 0.16 0.52 -0.03 46 47 48 A A A Frequencies -- 2743.8973 2746.8366 2756.4946 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5713 50.1982 71.8282 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.04 -0.03 -0.02 0.02 -0.02 -0.01 2 6 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.01 -0.06 0.01 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 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 0.02 0.01 -0.01 0.01 -0.01 0.00 -0.03 -0.01 0.02 7 1 -0.02 0.01 0.02 0.02 -0.01 -0.02 -0.06 0.06 0.07 8 1 0.35 -0.33 -0.17 -0.45 0.43 0.23 -0.25 0.23 0.12 9 1 0.08 0.34 -0.04 -0.08 -0.35 0.04 0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 0.12 0.67 -0.06 0.11 0.62 -0.06 0.02 0.11 -0.01 13 1 -0.32 -0.09 0.16 -0.06 -0.02 0.03 0.40 0.12 -0.20 14 1 0.00 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.08 0.02 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 0.01 -0.03 0.04 0.01 -0.04 0.05 0.01 -0.04 19 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.02 -0.10 0.00 49 50 51 A A A Frequencies -- 2761.2230 2765.5644 2776.0025 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1401 209.4993 111.9504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.01 0.00 2 6 0.00 -0.01 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 0.00 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 6 6 0.01 0.00 -0.01 -0.05 -0.01 0.03 -0.01 0.00 0.00 7 1 0.03 -0.03 -0.04 0.09 -0.09 -0.10 -0.29 0.28 0.33 8 1 -0.13 0.13 0.07 0.22 -0.21 -0.11 0.08 -0.08 -0.04 9 1 0.04 0.19 -0.02 -0.05 -0.25 0.03 -0.04 -0.17 0.02 10 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.04 0.04 -0.03 11 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 12 1 -0.01 -0.04 0.00 0.05 0.30 -0.03 0.01 0.08 -0.01 13 1 -0.18 -0.05 0.09 0.65 0.19 -0.33 0.11 0.03 -0.05 14 1 0.07 0.69 -0.19 0.02 0.21 -0.06 0.02 0.17 -0.05 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.44 -0.10 0.37 -0.13 -0.03 0.11 -0.10 -0.02 0.09 19 1 0.03 0.11 0.00 0.06 0.23 0.00 -0.19 -0.76 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.282262612.324303048.83860 X 0.99981 -0.00227 -0.01922 Y 0.00237 0.99999 0.00493 Z 0.01921 -0.00498 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): 2.01134 0.69086 0.59194 1 imaginary frequencies ignored. Zero-point vibrational energy 346300.8 (Joules/Mol) 82.76788 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.07 227.83 314.08 (Kelvin) 344.28 419.86 437.39 500.76 603.78 628.11 644.96 704.13 803.15 1018.01 1025.40 1075.48 1170.86 1183.22 1230.81 1285.33 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.64 1718.54 1829.32 1873.17 1902.90 1956.27 1988.64 2083.48 2262.75 2375.52 2386.63 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 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 27.865 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 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 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 0.856611D-44 -44.067216 -101.468516 Total V=0 0.399937D+17 16.601991 38.227498 Vib (Bot) 0.104563D-57 -57.980622 -133.505317 Vib (Bot) 1 0.312123D+01 0.494326 1.138228 Vib (Bot) 2 0.213921D+01 0.330253 0.760436 Vib (Bot) 3 0.190118D+01 0.279024 0.642475 Vib (Bot) 4 0.127735D+01 0.106309 0.244786 Vib (Bot) 5 0.906761D+00 -0.042507 -0.097876 Vib (Bot) 6 0.819716D+00 -0.086337 -0.198797 Vib (Bot) 7 0.654675D+00 -0.183974 -0.423616 Vib (Bot) 8 0.624162D+00 -0.204703 -0.471346 Vib (Bot) 9 0.530767D+00 -0.275096 -0.633432 Vib (Bot) 10 0.418533D+00 -0.378270 -0.870999 Vib (Bot) 11 0.397068D+00 -0.401136 -0.923649 Vib (Bot) 12 0.383091D+00 -0.416698 -0.959482 Vib (Bot) 13 0.338974D+00 -0.469833 -1.081831 Vib (Bot) 14 0.278911D+00 -0.554534 -1.276862 Vib (V=0) 0.488186D+03 2.688585 6.190697 Vib (V=0) 1 0.366103D+01 0.563603 1.297744 Vib (V=0) 2 0.269686D+01 0.430859 0.992089 Vib (V=0) 3 0.246583D+01 0.391963 0.902529 Vib (V=0) 4 0.187172D+01 0.272241 0.626858 Vib (V=0) 5 0.153548D+01 0.186244 0.428842 Vib (V=0) 6 0.146017D+01 0.164405 0.378556 Vib (V=0) 7 0.132377D+01 0.121813 0.280485 Vib (V=0) 8 0.129974D+01 0.113855 0.262161 Vib (V=0) 9 0.122919D+01 0.089618 0.206353 Vib (V=0) 10 0.115205D+01 0.061472 0.141543 Vib (V=0) 11 0.113848D+01 0.056327 0.129698 Vib (V=0) 12 0.112989D+01 0.053035 0.122119 Vib (V=0) 13 0.110407D+01 0.042998 0.099006 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 0.956955D+06 5.980892 13.771512 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000859 -0.000001276 -0.000000390 2 6 0.000001121 -0.000000209 0.000000734 3 6 -0.000001902 -0.000001958 -0.000002121 4 6 -0.000006569 0.000006328 0.000000091 5 6 0.000002035 -0.000000629 0.000001936 6 6 -0.000000489 0.000001900 -0.000000463 7 1 -0.000000276 0.000000580 -0.000000889 8 1 0.000000025 -0.000000004 0.000000007 9 1 -0.000000008 -0.000000032 -0.000000071 10 6 0.000004202 -0.000002417 -0.000000879 11 6 0.000012588 -0.000000534 -0.000009969 12 1 -0.000000056 0.000000048 0.000000010 13 1 0.000000062 -0.000000004 -0.000000003 14 1 -0.000001903 -0.000001188 0.000001934 15 16 -0.000001486 0.000008232 0.000003111 16 8 -0.000005202 -0.000008297 0.000004834 17 8 -0.000000475 0.000000085 0.000000382 18 1 -0.000001036 0.000000176 0.000002385 19 1 0.000000227 -0.000000801 -0.000000638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012588 RMS 0.000003275 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 0.000017396 RMS 0.000003561 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 --- -0.04917 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04258 Eigenvalues --- 0.04717 0.06361 0.07158 0.08028 0.08477 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11380 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 --- 0.31122 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64045 0.64520 0.67272 0.71104 Eigenvalues --- 0.96924 Eigenvectors required to have negative eigenvalues: R16 D19 D17 D27 R18 1 -0.74602 -0.32285 -0.27505 0.21022 0.16784 D30 A28 R7 R6 R9 1 0.16632 -0.15393 0.12894 -0.11368 0.11287 Angle between quadratic step and forces= 97.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006110 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76109 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00002 -0.00002 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58994 0.00000 0.00000 -0.00001 -0.00001 2.58993 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.05049 0.00000 0.00000 -0.00001 -0.00001 2.05049 R14 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R15 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R16 3.92582 -0.00001 0.00000 0.00020 0.00020 3.92602 R17 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74753 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11846 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00000 0.00000 0.00000 0.00000 2.10303 A9 2.12252 0.00000 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00000 0.00000 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12387 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A20 2.12637 0.00000 0.00000 0.00001 0.00001 2.12638 A21 1.94797 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.13121 0.00000 0.00000 0.00000 0.00000 2.13122 A23 1.67303 -0.00001 0.00000 0.00002 0.00002 1.67305 A24 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A25 1.72895 0.00001 0.00000 0.00008 0.00008 1.72903 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.43297 0.00000 0.00000 -0.00009 -0.00009 1.43289 A28 2.24694 0.00000 0.00000 0.00003 0.00003 2.24697 A29 2.12825 -0.00002 0.00000 -0.00002 -0.00002 2.12823 D1 -0.02013 0.00000 0.00000 0.00001 0.00001 -0.02013 D2 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D3 3.12234 0.00000 0.00000 0.00000 0.00000 3.12234 D4 0.00113 0.00000 0.00000 0.00000 0.00000 0.00113 D5 0.00485 0.00000 0.00000 -0.00001 -0.00001 0.00484 D6 -3.13480 0.00000 0.00000 -0.00001 -0.00001 -3.13481 D7 -3.13758 0.00000 0.00000 -0.00001 -0.00001 -3.13759 D8 0.00595 0.00000 0.00000 -0.00001 -0.00001 0.00595 D9 0.01003 0.00000 0.00000 0.00002 0.00002 0.01004 D10 3.02978 0.00000 0.00000 0.00004 0.00004 3.02983 D11 3.13209 0.00000 0.00000 0.00002 0.00002 3.13211 D12 -0.13134 0.00000 0.00000 0.00004 0.00004 -0.13130 D13 0.01410 0.00000 0.00000 -0.00003 -0.00003 0.01407 D14 3.02251 0.00000 0.00000 -0.00002 -0.00002 3.02249 D15 -3.00421 0.00000 0.00000 -0.00006 -0.00006 -3.00427 D16 0.00420 0.00000 0.00000 -0.00005 -0.00005 0.00415 D17 2.77214 0.00000 0.00000 0.00011 0.00011 2.77225 D18 0.03361 0.00000 0.00000 -0.00002 -0.00002 0.03359 D19 -0.49636 0.00000 0.00000 0.00014 0.00014 -0.49622 D20 3.04829 0.00000 0.00000 0.00001 0.00001 3.04830 D21 -0.02956 0.00000 0.00000 0.00003 0.00003 -0.02953 D22 3.12319 0.00000 0.00000 0.00002 0.00002 3.12322 D23 -3.03853 0.00000 0.00000 0.00001 0.00001 -3.03852 D24 0.11422 0.00000 0.00000 0.00001 0.00001 0.11423 D25 -2.90372 0.00000 0.00000 -0.00008 -0.00008 -2.90380 D26 -1.07892 0.00001 0.00000 0.00003 0.00003 -1.07889 D27 0.39434 0.00000 0.00000 -0.00006 -0.00006 0.39428 D28 0.10158 0.00000 0.00000 -0.00006 -0.00006 0.10151 D29 1.92639 0.00001 0.00000 0.00004 0.00004 1.92643 D30 -2.88354 0.00000 0.00000 -0.00005 -0.00005 -2.88359 D31 0.02044 0.00000 0.00000 -0.00001 -0.00001 0.02043 D32 -3.12318 0.00000 0.00000 -0.00001 -0.00001 -3.12319 D33 -3.13280 0.00000 0.00000 0.00000 0.00000 -3.13280 D34 0.00677 0.00000 0.00000 0.00000 0.00000 0.00677 D35 0.98857 0.00000 0.00000 -0.00012 -0.00012 0.98845 D36 -3.13251 0.00000 0.00000 -0.00009 -0.00009 -3.13261 D37 -1.16870 0.00000 0.00000 -0.00011 -0.00011 -1.16881 D38 1.82031 0.00000 0.00000 0.00010 0.00010 1.82042 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy= 8.727212D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0851 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0826 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0838 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0775 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0839 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8244 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5296 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.646 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3786 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0023 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4944 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1583 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9029 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9991 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.183 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9393 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.9925 -DE/DX = 0.0 ! ! A20 A(3,10,19) 121.8319 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.6102 -DE/DX = 0.0 ! ! A22 A(4,11,14) 122.1095 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.8575 -DE/DX = 0.0 ! ! A24 A(4,11,18) 124.0099 -DE/DX = 0.0 ! ! A25 A(14,11,16) 99.0614 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3442 -DE/DX = 0.0 ! ! A27 A(16,11,18) 82.1034 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7399 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9397 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.1535 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 178.8966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0646 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.278 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.6106 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.7703 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.3412 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.5747 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 173.5939 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.4556 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -7.5252 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.808 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 173.1769 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -172.1283 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.2405 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 158.8321 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) 1.9255 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -28.4395 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 174.6539 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -1.6938 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 178.9458 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -174.0952 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 6.5444 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -166.3711 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) -61.8173 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 22.5942 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 5.82 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) 110.3738 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -165.2147 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 1.171 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -178.945 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.4961 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) 56.641 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) -179.4799 -DE/DX = 0.0 ! ! D37 D(18,11,16,15) -66.9613 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 13 16:05:19 2017.