Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11852. 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 16-Nov-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\yts15\Desktop\Transition States\ex3\endo\endo_TS_optTS _PM6_2.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 -0.68111 0.78947 0. C -1.56403 1.77301 -0.29829 C -2.7045 1.5366 -1.17257 C -2.91148 0.1897 -1.68793 C -1.9341 -0.83137 -1.31926 C -0.8734 -0.54463 -0.52706 H -3.62016 3.45722 -0.83134 H 0.18119 0.96625 0.63854 H -1.44286 2.78157 0.09779 C -3.64511 2.51953 -1.37498 C -4.0515 -0.15342 -2.37211 H -2.09357 -1.83455 -1.71249 H -0.13998 -1.30544 -0.26002 H -4.65401 0.56083 -2.91569 H -4.34485 2.51656 -2.20507 H -4.24874 -1.17398 -2.66771 S -5.49846 0.27057 -0.4877 O -5.19161 1.69136 -0.41453 O -5.24115 -0.79139 0.42414 Add virtual bond connecting atoms O18 and C10 Dist= 3.78D+00. Add virtual bond connecting atoms O18 and H15 Dist= 4.05D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3549 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4473 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0874 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4563 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4569 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3754 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4607 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3731 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3546 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0892 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.09 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0842 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0857 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.0 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.081 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0807 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.1457 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4554 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4232 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.1576 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8693 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.972 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6428 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2704 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0825 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.2738 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5219 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.7609 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.5092 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.6831 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4371 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.5722 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.0462 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3813 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8068 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6976 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.4949 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9076 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.4572 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 99.3348 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.6145 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 97.7662 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 123.2417 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 121.5883 calculate D2E/DX2 analytically ! ! A26 A(14,11,16) 112.6247 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 131.1568 calculate D2E/DX2 analytically ! ! A28 A(10,18,17) 122.8969 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 114.626 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.463 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3136 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 178.9257 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2976 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.1734 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8804 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4528 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2542 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 2.3513 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.7687 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.3943 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.9769 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.6147 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.4228 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0133 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.9757 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -5.5294 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 162.1705 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -110.8171 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.6982 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -25.6019 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 61.4104 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0762 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) -179.7214 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.0524 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 7.15 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 25.633 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -173.8064 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -161.5304 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -0.9697 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8583 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4459 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.3528 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.343 calculate D2E/DX2 analytically ! ! D35 D(3,10,18,17) -40.0575 calculate D2E/DX2 analytically ! ! D36 D(7,10,18,17) -164.3224 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,10) 100.8888 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) 134.0702 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 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 -0.681115 0.789474 0.000000 2 6 0 -1.564034 1.773009 -0.298285 3 6 0 -2.704505 1.536602 -1.172568 4 6 0 -2.911485 0.189704 -1.687931 5 6 0 -1.934099 -0.831368 -1.319263 6 6 0 -0.873401 -0.544631 -0.527060 7 1 0 -3.620165 3.457223 -0.831340 8 1 0 0.181187 0.966249 0.638537 9 1 0 -1.442864 2.781572 0.097793 10 6 0 -3.645108 2.519534 -1.374978 11 6 0 -4.051499 -0.153417 -2.372112 12 1 0 -2.093568 -1.834550 -1.712491 13 1 0 -0.139985 -1.305440 -0.260016 14 1 0 -4.654008 0.560826 -2.915691 15 1 0 -4.344846 2.516565 -2.205075 16 1 0 -4.248740 -1.173982 -2.667708 17 16 0 -5.498462 0.270572 -0.487702 18 8 0 -5.191613 1.691361 -0.414533 19 8 0 -5.241151 -0.791394 0.424144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354939 0.000000 3 C 2.455040 1.456342 0.000000 4 C 2.860662 2.500719 1.456906 0.000000 5 C 2.436709 2.821724 2.494459 1.460749 0.000000 6 C 1.447274 2.429149 2.846252 2.457775 1.354579 7 H 4.055370 2.710793 2.154914 3.451472 4.633886 8 H 1.087448 2.138760 3.454363 3.947163 3.396887 9 H 2.135013 1.090302 2.180712 3.473246 3.911866 10 C 3.697151 2.459154 1.375449 2.462570 3.762871 11 C 4.227937 3.768204 2.471733 1.373123 2.459978 12 H 3.437026 3.910865 3.468346 2.183391 1.089235 13 H 2.179242 3.392083 3.935317 3.457688 2.136725 14 H 4.933296 4.227072 2.791268 2.163680 3.447418 15 H 4.611738 3.452773 2.171892 2.781410 4.219599 16 H 4.868241 4.637517 3.459389 2.146591 2.700602 17 S 4.869697 4.215794 3.142940 2.852988 3.822362 18 O 4.618423 3.630359 2.604664 3.012557 4.218305 19 O 4.844891 4.540843 3.795211 3.294049 3.738671 6 7 8 9 10 6 C 0.000000 7 H 4.863346 0.000000 8 H 2.180259 4.776585 0.000000 9 H 3.431961 2.461794 2.495064 0.000000 10 C 4.217871 1.084170 4.594287 2.662254 0.000000 11 C 3.695615 3.949272 5.313501 4.638919 2.881683 12 H 2.134934 5.577615 4.306544 5.000913 4.634570 13 H 1.089973 5.926299 2.463964 4.304554 5.306548 14 H 4.606580 3.715167 6.014650 4.931962 2.688534 15 H 4.923168 1.815805 5.565481 3.714153 1.085681 16 H 4.046155 5.021495 5.927571 5.582772 3.959493 17 S 4.696519 3.714947 5.831877 4.805809 3.046311 18 O 4.864080 2.400301 5.522837 3.937532 2.000001 19 O 4.476932 4.717476 5.704123 5.224900 4.092241 11 12 13 14 15 11 C 0.000000 12 H 2.663607 0.000000 13 H 4.592173 2.491210 0.000000 14 H 1.081036 3.706935 5.559853 0.000000 15 H 2.691237 4.923728 6.005983 2.103680 0.000000 16 H 1.080664 2.448174 4.764046 1.798693 3.720672 17 S 2.413394 4.186281 5.590074 2.586983 3.053635 18 O 2.921503 4.869767 5.875682 2.796948 2.145697 19 O 3.105050 3.944701 5.172447 3.650717 4.319577 16 17 18 19 16 H 0.000000 17 S 2.898442 0.000000 18 O 3.765103 1.455387 0.000000 19 O 3.269679 1.423181 2.621050 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 -2.750612 0.230716 -0.796540 2 6 0 -1.867693 1.214250 -0.498255 3 6 0 -0.727222 0.977843 0.376028 4 6 0 -0.520242 -0.369055 0.891391 5 6 0 -1.497628 -1.390127 0.522723 6 6 0 -2.558326 -1.103389 -0.269480 7 1 0 0.188439 2.898464 0.034800 8 1 0 -3.612914 0.407491 -1.435077 9 1 0 -1.988862 2.222813 -0.894333 10 6 0 0.213382 1.960775 0.578438 11 6 0 0.619772 -0.712176 1.575572 12 1 0 -1.338160 -2.393309 0.915951 13 1 0 -3.291742 -1.864198 -0.536524 14 1 0 1.222281 0.002067 2.119151 15 1 0 0.913120 1.957806 1.408535 16 1 0 0.817013 -1.732741 1.871168 17 16 0 2.066735 -0.288188 -0.308838 18 8 0 1.759886 1.132602 -0.382007 19 8 0 1.809424 -1.350153 -1.220684 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6509373 0.8062018 0.6941544 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.197903120058 0.435989424327 -1.505242389466 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 -3.529427554471 2.294600805230 -0.941565429918 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 -1.374249812076 1.847855788177 0.710590002719 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 -0.983114924387 -0.697412657152 1.684484931742 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.830107266051 -2.626958643908 0.987803377783 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 -4.834535862207 -2.085103747740 -0.509243333868 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 0.356097713260 5.477303056792 0.065762533847 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 -6.827417661567 0.770046163071 -2.711902445181 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.758405200271 4.200508719424 -1.690044377180 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 0.403232715479 3.705327637356 1.093089469277 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.171199163466 -1.345817908537 2.977399647065 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 -2.528754996581 -4.522697959619 1.730896605565 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 -6.220491598018 -3.522824055598 -1.013883359298 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 2.309776498711 0.003905473185 4.004615088653 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 H15 Shell 15 S 6 bf 39 - 39 1.725545898870 3.699716714576 2.661745463007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.543930160331 -3.274406351207 3.535995133042 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 S17 Shell 17 SPD 6 bf 41 - 49 3.905563155350 -0.544595489080 -0.583619175006 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 O18 Shell 18 SP 6 bf 50 - 53 3.325703242909 2.140306756446 -0.721888546423 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.419315339778 -2.551420271678 -2.306758390373 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.1121943997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.489411730035E-02 A.U. after 22 cycles NFock= 21 Conv=0.84D-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=1.42D-02 Max=1.24D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.37D-03 Max=9.61D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.23D-03 Max=1.35D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.18D-04 Max=5.42D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.14D-05 Max=7.69D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.04D-05 Max=3.35D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.81D-06 Max=1.11D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.32D-06 Max=2.15D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=5.07D-07 Max=4.88D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=1.36D-07 Max=1.42D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=2.92D-08 Max=3.20D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.71D-09 Max=5.17D-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 -- -1.16972 -1.09764 -1.08478 -1.01316 -0.98660 Alpha occ. eigenvalues -- -0.90033 -0.84397 -0.77110 -0.75018 -0.71335 Alpha occ. eigenvalues -- -0.63091 -0.60869 -0.58875 -0.56832 -0.54607 Alpha occ. eigenvalues -- -0.53589 -0.52443 -0.51737 -0.50958 -0.49415 Alpha occ. eigenvalues -- -0.47802 -0.45332 -0.44443 -0.43169 -0.42749 Alpha occ. eigenvalues -- -0.39670 -0.37464 -0.34321 -0.30773 Alpha virt. eigenvalues -- -0.02989 -0.01436 0.01918 0.03348 0.04589 Alpha virt. eigenvalues -- 0.09489 0.10300 0.14444 0.14626 0.16299 Alpha virt. eigenvalues -- 0.17264 0.18466 0.18932 0.19590 0.20860 Alpha virt. eigenvalues -- 0.21025 0.21254 0.21626 0.21735 0.22580 Alpha virt. eigenvalues -- 0.22816 0.22959 0.23699 0.27979 0.28958 Alpha virt. eigenvalues -- 0.29501 0.30137 0.33126 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16972 -1.09764 -1.08478 -1.01316 -0.98660 1 1 C 1S 0.01212 -0.21985 -0.23467 0.36248 0.18784 2 1PX 0.00708 -0.07465 -0.06941 0.03491 0.05551 3 1PY -0.00056 0.00519 0.01025 -0.05236 0.13096 4 1PZ 0.00416 -0.05159 -0.05035 0.03978 -0.00155 5 2 C 1S 0.01993 -0.25274 -0.23315 0.13691 0.38567 6 1PX 0.00915 -0.02855 -0.00134 -0.13633 0.02584 7 1PY -0.00686 0.07341 0.07686 -0.10336 0.00988 8 1PZ 0.00584 -0.04052 -0.02642 -0.05896 0.01533 9 3 C 1S 0.06047 -0.33813 -0.21624 -0.28560 0.27697 10 1PX 0.02230 -0.00358 0.05251 -0.16809 -0.03237 11 1PY -0.01613 0.04684 0.05050 -0.04291 0.19465 12 1PZ 0.00345 0.00362 0.01605 -0.08543 -0.09126 13 4 C 1S 0.08227 -0.32857 -0.23232 -0.26326 -0.32211 14 1PX 0.03013 0.01956 0.05391 -0.15071 -0.03465 15 1PY 0.00664 -0.03911 -0.00319 -0.08066 0.18366 16 1PZ -0.00852 0.03598 0.03778 -0.06156 -0.06003 17 5 C 1S 0.02969 -0.24481 -0.24071 0.15755 -0.36408 18 1PX 0.01273 -0.00268 0.01554 -0.15028 -0.04591 19 1PY 0.01270 -0.08756 -0.07497 0.00176 -0.01857 20 1PZ 0.00074 0.02424 0.03217 -0.09806 -0.02374 21 6 C 1S 0.01390 -0.22169 -0.24025 0.37727 -0.14635 22 1PX 0.00791 -0.06408 -0.06069 0.01999 -0.08259 23 1PY 0.00415 -0.05558 -0.05514 0.06430 0.08538 24 1PZ 0.00319 -0.02631 -0.02444 -0.00473 -0.08016 25 7 H 1S 0.00959 -0.06794 -0.02049 -0.12461 0.14491 26 8 H 1S 0.00233 -0.06174 -0.06955 0.13710 0.07569 27 9 H 1S 0.00567 -0.07972 -0.07111 0.03119 0.17896 28 10 C 1S 0.04043 -0.20132 -0.05992 -0.35298 0.30528 29 1PX 0.00188 0.03913 0.05881 0.05032 -0.08532 30 1PY -0.02924 0.08001 0.02370 0.08251 -0.02135 31 1PZ -0.00328 0.01303 0.00196 -0.01318 -0.04221 32 11 C 1S 0.08152 -0.16652 -0.08024 -0.29733 -0.31499 33 1PX 0.00220 0.06682 0.05660 0.06558 0.09918 34 1PY 0.01547 -0.04145 -0.00105 -0.05924 0.02035 35 1PZ -0.03899 0.04524 0.02770 0.04152 0.04606 36 12 H 1S 0.01054 -0.07409 -0.07393 0.04125 -0.16714 37 13 H 1S 0.00282 -0.06288 -0.07203 0.14440 -0.05946 38 14 H 1S 0.03888 -0.07153 -0.01513 -0.13635 -0.09916 39 15 H 1S 0.02376 -0.08596 -0.00641 -0.15694 0.09361 40 16 H 1S 0.02834 -0.05025 -0.03219 -0.10026 -0.14248 41 17 S 1S 0.62358 0.02125 0.07686 0.03918 -0.00984 42 1PX -0.12177 0.02926 -0.00839 0.03331 0.01394 43 1PY 0.00628 -0.27496 0.35034 0.08079 -0.00110 44 1PZ -0.18766 -0.12913 0.08312 -0.04338 -0.04164 45 1D 0 -0.02099 0.02164 -0.03293 -0.01123 0.00002 46 1D+1 0.01216 0.01009 -0.00634 0.00373 0.00388 47 1D-1 0.05917 0.03908 -0.03716 -0.00495 0.00727 48 1D+2 -0.07967 0.00382 -0.02780 -0.01893 -0.00326 49 1D-2 -0.00339 0.02360 -0.02890 -0.00450 -0.00163 50 18 O 1S 0.38411 -0.35107 0.52651 0.14165 0.02949 51 1PX 0.02390 0.00563 0.04591 0.06693 -0.02962 52 1PY -0.22905 0.08860 -0.16322 -0.06588 0.02138 53 1PZ -0.00740 -0.03978 0.01895 -0.03858 0.00653 54 19 O 1S 0.49484 0.38754 -0.37291 -0.03093 0.05444 55 1PX 0.03299 0.03459 -0.02450 0.00767 0.00762 56 1PY 0.22226 0.08620 -0.05977 0.00850 0.01159 57 1PZ 0.16157 0.08427 -0.07997 -0.01279 -0.00127 6 7 8 9 10 O O O O O Eigenvalues -- -0.90033 -0.84397 -0.77110 -0.75018 -0.71335 1 1 C 1S -0.24802 0.31554 0.09404 -0.15236 -0.20362 2 1PX -0.04663 -0.12439 -0.07311 0.04239 0.06895 3 1PY -0.20771 -0.13846 -0.22943 -0.03487 -0.10591 4 1PZ 0.03011 -0.04404 0.02101 0.03926 0.07990 5 2 C 1S -0.30389 -0.16315 -0.28071 0.08740 0.10918 6 1PX 0.13177 -0.15443 0.05661 0.12251 0.20382 7 1PY 0.05912 -0.03965 -0.16778 0.08524 0.08338 8 1PZ 0.06854 -0.09746 0.09207 0.06054 0.11553 9 3 C 1S 0.09085 -0.21297 0.23192 0.10309 0.17750 10 1PX 0.14515 0.17368 0.08559 -0.06358 -0.12011 11 1PY 0.13814 0.12592 -0.24878 0.10749 0.04546 12 1PZ 0.04647 0.07120 0.13997 -0.06658 -0.09993 13 4 C 1S -0.14753 -0.17014 0.18212 -0.17233 -0.14456 14 1PX -0.14007 0.22366 0.00418 0.04970 0.10465 15 1PY 0.02259 -0.01776 0.31427 0.04808 0.13786 16 1PZ -0.08330 0.13638 -0.08009 -0.01033 0.04890 17 5 C 1S 0.27625 -0.20392 -0.30003 -0.00491 -0.13501 18 1PX -0.16789 -0.11170 -0.02636 -0.13811 -0.19923 19 1PY -0.04824 -0.06522 0.18065 -0.08077 -0.05518 20 1PZ -0.09436 -0.06120 -0.06782 -0.07563 -0.11396 21 6 C 1S 0.31325 0.26138 0.11833 0.12300 0.20683 22 1PX 0.07165 -0.16443 -0.13168 0.00557 -0.05607 23 1PY -0.14485 0.06695 0.14093 -0.11538 -0.13265 24 1PZ 0.09204 -0.13180 -0.12849 0.03631 0.00351 25 7 H 1S 0.17373 0.12968 -0.17646 -0.04571 -0.14076 26 8 H 1S -0.11913 0.20072 0.04828 -0.10613 -0.16560 27 9 H 1S -0.12702 -0.06212 -0.24547 0.06571 0.05768 28 10 C 1S 0.37456 0.26037 -0.14962 -0.06287 -0.22056 29 1PX -0.00965 0.09796 -0.05140 -0.14080 -0.11629 30 1PY 0.00508 0.05579 -0.17909 -0.03509 -0.12169 31 1PZ -0.00176 0.05502 0.04600 -0.01200 -0.08698 32 11 C 1S -0.32415 0.33118 -0.16143 0.09539 0.24591 33 1PX 0.03328 0.08935 -0.05379 0.15396 0.12572 34 1PY 0.00034 0.01780 0.14729 -0.00450 -0.00020 35 1PZ 0.01408 0.05923 -0.07597 0.03165 0.13349 36 12 H 1S 0.11529 -0.07666 -0.25204 0.01391 -0.07278 37 13 H 1S 0.15711 0.17344 0.06669 0.09602 0.17436 38 14 H 1S -0.13061 0.21424 -0.06661 0.10338 0.18851 39 15 H 1S 0.16189 0.18918 -0.07553 -0.08543 -0.18010 40 16 H 1S -0.14380 0.16221 -0.17520 0.07106 0.15383 41 17 S 1S -0.04399 0.02056 0.04712 0.44231 -0.27091 42 1PX 0.01089 -0.03017 -0.00410 0.02074 -0.01956 43 1PY -0.00240 -0.03909 0.01775 0.00666 0.00192 44 1PZ -0.04430 0.07044 -0.01069 0.08218 -0.00126 45 1D 0 0.00030 0.00722 -0.00237 -0.00035 0.00039 46 1D+1 0.00414 -0.00477 0.00008 -0.00444 -0.00088 47 1D-1 0.00883 0.00420 -0.00209 -0.01370 -0.00291 48 1D+2 -0.00130 0.01049 0.00063 0.00593 -0.00623 49 1D-2 -0.00217 0.00085 -0.00231 -0.00043 0.00120 50 18 O 1S 0.05685 -0.03597 -0.08772 -0.43962 0.25004 51 1PX -0.04921 -0.05568 0.01731 0.08353 -0.00770 52 1PY 0.05009 0.04210 -0.07072 -0.27354 0.12462 53 1PZ 0.01981 0.06336 -0.01212 0.00488 -0.04011 54 19 O 1S 0.06697 -0.00550 -0.05413 -0.42398 0.27182 55 1PX 0.00488 -0.00851 0.00220 0.03633 -0.03424 56 1PY 0.00333 -0.00910 0.02253 0.14771 -0.13203 57 1PZ -0.00998 0.01943 0.00722 0.14860 -0.10555 11 12 13 14 15 O O O O O Eigenvalues -- -0.63091 -0.60869 -0.58875 -0.56832 -0.54607 1 1 C 1S -0.04355 -0.02861 -0.19091 -0.02448 -0.00217 2 1PX 0.30111 0.02658 0.12838 -0.02180 -0.09722 3 1PY -0.00680 0.30205 -0.03437 0.03593 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0.99322 32 11 C 1S 1.12661 33 1PX 1.09800 34 1PY 1.16623 35 1PZ 1.14444 36 12 H 1S 0.83958 37 13 H 1S 0.85885 38 14 H 1S 0.83035 39 15 H 1S 0.85332 40 16 H 1S 0.82841 41 17 S 1S 1.88080 42 1PX 0.83179 43 1PY 0.77758 44 1PZ 0.85233 45 1D 0 0.06873 46 1D+1 0.01769 47 1D-1 0.13883 48 1D+2 0.17761 49 1D-2 0.07585 50 18 O 1S 1.88401 51 1PX 1.61262 52 1PY 1.42813 53 1PZ 1.70437 54 19 O 1S 1.87406 55 1PX 1.63707 56 1PY 1.48059 57 1PZ 1.61362 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.216309 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.071045 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.170196 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.803466 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.245503 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.058238 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854163 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847123 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.858863 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.073608 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.535286 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839584 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858850 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.830346 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.853324 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.828408 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.821211 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.629131 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.605347 Mulliken charges: 1 1 C -0.216309 2 C -0.071045 3 C -0.170196 4 C 0.196534 5 C -0.245503 6 C -0.058238 7 H 0.145837 8 H 0.152877 9 H 0.141137 10 C -0.073608 11 C -0.535286 12 H 0.160416 13 H 0.141150 14 H 0.169654 15 H 0.146676 16 H 0.171592 17 S 1.178789 18 O -0.629131 19 O -0.605347 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.063431 2 C 0.070092 3 C -0.170196 4 C 0.196534 5 C -0.085086 6 C 0.082911 10 C 0.218905 11 C -0.194041 17 S 1.178789 18 O -0.629131 19 O -0.605347 APT charges: 1 1 C -0.216309 2 C -0.071045 3 C -0.170196 4 C 0.196534 5 C -0.245503 6 C -0.058238 7 H 0.145837 8 H 0.152877 9 H 0.141137 10 C -0.073608 11 C -0.535286 12 H 0.160416 13 H 0.141150 14 H 0.169654 15 H 0.146676 16 H 0.171592 17 S 1.178789 18 O -0.629131 19 O -0.605347 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063431 2 C 0.070092 3 C -0.170196 4 C 0.196534 5 C -0.085086 6 C 0.082911 10 C 0.218905 11 C -0.194041 17 S 1.178789 18 O -0.629131 19 O -0.605347 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0474 Y= 1.4966 Z= 2.2290 Tot= 2.6853 N-N= 3.411121943997D+02 E-N=-6.108095601928D+02 KE=-3.440020590254D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169722 -0.906097 2 O -1.097644 -1.020730 3 O -1.084778 -0.957844 4 O -1.013159 -1.015169 5 O -0.986595 -1.004349 6 O -0.900328 -0.909960 7 O -0.843966 -0.861680 8 O -0.771101 -0.776349 9 O -0.750183 -0.651867 10 O -0.713346 -0.691872 11 O -0.630909 -0.622522 12 O -0.608693 -0.580406 13 O -0.588751 -0.605355 14 O -0.568323 -0.456512 15 O -0.546075 -0.405030 16 O -0.535891 -0.428232 17 O -0.524427 -0.526232 18 O -0.517369 -0.450930 19 O -0.509577 -0.517573 20 O -0.494151 -0.485195 21 O -0.478016 -0.438682 22 O -0.453324 -0.428250 23 O -0.444426 -0.351519 24 O -0.431686 -0.395791 25 O -0.427490 -0.327377 26 O -0.396696 -0.383439 27 O -0.374636 -0.369730 28 O -0.343211 -0.288925 29 O -0.307733 -0.342484 30 V -0.029886 -0.297829 31 V -0.014363 -0.158184 32 V 0.019184 -0.125260 33 V 0.033483 -0.274856 34 V 0.045886 -0.213556 35 V 0.094891 -0.191344 36 V 0.103005 -0.080393 37 V 0.144438 -0.216015 38 V 0.146259 -0.210589 39 V 0.162986 -0.227644 40 V 0.172643 -0.198474 41 V 0.184662 -0.224117 42 V 0.189316 -0.202265 43 V 0.195898 -0.213676 44 V 0.208604 -0.226848 45 V 0.210253 -0.232012 46 V 0.212540 -0.259108 47 V 0.216255 -0.240554 48 V 0.217353 -0.242877 49 V 0.225798 -0.220701 50 V 0.228158 -0.214887 51 V 0.229585 -0.233952 52 V 0.236992 -0.245506 53 V 0.279791 -0.062292 54 V 0.289583 -0.120868 55 V 0.295005 -0.097682 56 V 0.301367 -0.102251 57 V 0.331265 -0.039034 Total kinetic energy from orbitals=-3.440020590254D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 99.862 4.514 122.394 18.460 2.217 54.309 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 -0.000004653 -0.000001850 -0.000011962 2 6 -0.000009396 0.000000954 -0.000009049 3 6 0.000010981 -0.000050504 -0.000013854 4 6 0.000020371 0.000025888 0.000023079 5 6 -0.000003616 0.000012424 0.000003583 6 6 -0.000008686 0.000008267 0.000001901 7 1 0.000026700 -0.000010561 -0.000011845 8 1 -0.000004476 0.000000381 0.000002469 9 1 0.000003404 -0.000011345 0.000001885 10 6 0.000153245 0.000136095 -0.000073670 11 6 -0.003419514 0.000988240 0.004403354 12 1 0.000005472 0.000001218 0.000005082 13 1 0.000001654 -0.000000940 -0.000004525 14 1 0.000007424 0.000010874 -0.000000135 15 1 -0.000008076 -0.000013217 -0.000008451 16 1 0.000007578 -0.000000933 0.000009046 17 16 0.003435661 -0.001012679 -0.004407036 18 8 -0.000197578 -0.000098731 0.000101075 19 8 -0.000016496 0.000016419 -0.000010948 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407036 RMS 0.001063135 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 0.012564022 RMS 0.002786738 Search for a saddle point. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07578 0.00678 0.00827 0.00894 0.01107 Eigenvalues --- 0.01649 0.01664 0.01979 0.02257 0.02309 Eigenvalues --- 0.02455 0.02676 0.02888 0.03039 0.03304 Eigenvalues --- 0.03688 0.06344 0.07499 0.07849 0.08548 Eigenvalues --- 0.09398 0.10296 0.10786 0.10942 0.11158 Eigenvalues --- 0.11249 0.13701 0.14829 0.14968 0.16482 Eigenvalues --- 0.18965 0.20385 0.24318 0.26263 0.26349 Eigenvalues --- 0.26802 0.27167 0.27481 0.27942 0.28063 Eigenvalues --- 0.29348 0.40445 0.41278 0.42873 0.45845 Eigenvalues --- 0.48718 0.56684 0.63890 0.66745 0.70478 Eigenvalues --- 0.79767 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 -0.65264 0.29425 -0.28286 -0.23750 0.22442 R19 R18 R9 A27 R7 1 0.20133 -0.16485 0.15933 -0.13934 0.13394 RFO step: Lambda0=1.421102612D-03 Lambda=-2.53439274D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04354278 RMS(Int)= 0.00088566 Iteration 2 RMS(Cart)= 0.00136197 RMS(Int)= 0.00028015 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00028015 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56046 0.00026 0.00000 -0.00297 -0.00297 2.55750 R2 2.73495 0.00059 0.00000 0.00289 0.00289 2.73784 R3 2.05498 0.00000 0.00000 0.00078 0.00078 2.05576 R4 2.75209 -0.00035 0.00000 0.00722 0.00722 2.75931 R5 2.06037 -0.00001 0.00000 0.00015 0.00015 2.06053 R6 2.75315 -0.00263 0.00000 0.00705 0.00705 2.76020 R7 2.59922 -0.00237 0.00000 -0.01503 -0.01503 2.58419 R8 2.76042 -0.00025 0.00000 0.00002 0.00002 2.76044 R9 2.59483 0.00038 0.00000 0.00207 0.00207 2.59690 R10 2.55978 0.00032 0.00000 -0.00129 -0.00129 2.55849 R11 2.05836 0.00000 0.00000 0.00074 0.00074 2.05910 R12 2.05975 0.00000 0.00000 0.00027 0.00027 2.06002 R13 2.04878 -0.00001 0.00000 -0.00233 -0.00233 2.04645 R14 2.05164 -0.00017 0.00000 -0.00299 -0.00277 2.04887 R15 3.77945 -0.00334 0.00000 0.19710 0.19709 3.97654 R16 2.04286 0.00000 0.00000 0.00520 0.00520 2.04806 R17 2.04216 0.00000 0.00000 0.00365 0.00365 2.04581 R18 4.05478 -0.00063 0.00000 0.02692 0.02682 4.08160 R19 2.75028 0.00047 0.00000 -0.00823 -0.00823 2.74206 R20 2.68942 -0.00002 0.00000 0.00528 0.00528 2.69470 A1 2.09715 0.00000 0.00000 0.00120 0.00120 2.09835 A2 2.12702 0.00000 0.00000 0.00041 0.00041 2.12743 A3 2.05900 0.00000 0.00000 -0.00162 -0.00162 2.05738 A4 2.12307 -0.00095 0.00000 0.00094 0.00094 2.12401 A5 2.11657 0.00046 0.00000 0.00153 0.00153 2.11810 A6 2.04347 0.00048 0.00000 -0.00245 -0.00246 2.04102 A7 2.06427 0.00106 0.00000 -0.00393 -0.00394 2.06033 A8 2.10350 0.00514 0.00000 -0.00102 -0.00103 2.10247 A9 2.10768 -0.00637 0.00000 0.00561 0.00560 2.11328 A10 2.05092 0.00053 0.00000 0.00112 0.00112 2.05204 A11 2.12377 -0.00334 0.00000 -0.00127 -0.00127 2.12250 A12 2.10202 0.00261 0.00000 -0.00040 -0.00040 2.10162 A13 2.12183 -0.00075 0.00000 0.00073 0.00073 2.12257 A14 2.04284 0.00038 0.00000 -0.00039 -0.00040 2.04245 A15 2.11850 0.00037 0.00000 -0.00033 -0.00033 2.11817 A16 2.10848 0.00006 0.00000 0.00005 0.00005 2.10853 A17 2.05421 -0.00003 0.00000 -0.00071 -0.00070 2.05351 A18 2.12049 -0.00003 0.00000 0.00065 0.00065 2.12114 A19 2.12769 0.00088 0.00000 0.00583 0.00523 2.13292 A20 2.15474 0.00141 0.00000 0.01273 0.01129 2.16602 A21 1.73372 -0.01256 0.00000 -0.03410 -0.03394 1.69978 A22 1.98295 -0.00170 0.00000 -0.00387 -0.00492 1.97803 A23 1.70634 0.00944 0.00000 0.03735 0.03748 1.74382 A24 2.15097 -0.00001 0.00000 -0.00718 -0.00748 2.14349 A25 2.12212 -0.00001 0.00000 -0.00359 -0.00389 2.11823 A26 1.96567 0.00002 0.00000 -0.00171 -0.00203 1.96364 A27 2.28912 0.00001 0.00000 -0.01142 -0.01142 2.27770 A28 2.14496 -0.00927 0.00000 -0.02406 -0.02484 2.12012 A29 2.00060 -0.00670 0.00000 -0.01116 -0.01012 1.99048 D1 -0.02553 -0.00063 0.00000 0.00172 0.00172 -0.02381 D2 3.12961 -0.00004 0.00000 0.00001 0.00001 3.12962 D3 3.12284 -0.00052 0.00000 0.00253 0.00253 3.12538 D4 -0.00519 0.00007 0.00000 0.00082 0.00082 -0.00437 D5 -0.00303 -0.00048 0.00000 0.00041 0.00041 -0.00262 D6 -3.13951 0.00022 0.00000 0.00063 0.00063 -3.13888 D7 3.13204 -0.00059 0.00000 -0.00037 -0.00037 3.13168 D8 -0.00444 0.00012 0.00000 -0.00014 -0.00014 -0.00458 D9 0.04104 0.00160 0.00000 -0.00401 -0.00400 0.03704 D10 3.05029 -0.00046 0.00000 0.00195 0.00193 3.05222 D11 -3.11357 0.00104 0.00000 -0.00234 -0.00234 -3.11590 D12 -0.10432 -0.00102 0.00000 0.00361 0.00360 -0.10072 D13 -0.02818 -0.00145 0.00000 0.00399 0.00399 -0.02420 D14 2.99189 -0.00314 0.00000 -0.00108 -0.00108 2.99081 D15 -3.03710 -0.00029 0.00000 -0.00145 -0.00146 -3.03856 D16 -0.01703 -0.00199 0.00000 -0.00652 -0.00653 -0.02356 D17 -0.09651 -0.00322 0.00000 -0.02197 -0.02203 -0.11854 D18 2.83041 0.00011 0.00000 0.06502 0.06504 2.89545 D19 -1.93412 -0.00643 0.00000 -0.04621 -0.04618 -1.98030 D20 2.90943 -0.00474 0.00000 -0.01661 -0.01666 2.89277 D21 -0.44684 -0.00140 0.00000 0.07038 0.07041 -0.37643 D22 1.07181 -0.00794 0.00000 -0.04085 -0.04081 1.03101 D23 0.00133 0.00036 0.00000 -0.00195 -0.00195 -0.00062 D24 -3.13673 -0.00019 0.00000 -0.00387 -0.00387 -3.14060 D25 -3.02033 0.00247 0.00000 0.00313 0.00312 -3.01721 D26 0.12479 0.00191 0.00000 0.00121 0.00120 0.12600 D27 0.44738 0.00096 0.00000 0.02503 0.02498 0.47236 D28 -3.03349 0.00095 0.00000 -0.02158 -0.02154 -3.05503 D29 -2.81924 -0.00095 0.00000 0.01992 0.01987 -2.79936 D30 -0.01692 -0.00095 0.00000 -0.02670 -0.02665 -0.04357 D31 0.01498 0.00061 0.00000 -0.00024 -0.00024 0.01474 D32 -3.13192 -0.00012 0.00000 -0.00048 -0.00048 -3.13240 D33 -3.13030 0.00119 0.00000 0.00176 0.00176 -3.12854 D34 0.00599 0.00046 0.00000 0.00152 0.00152 0.00751 D35 -0.69913 0.00017 0.00000 0.00387 0.00307 -0.69607 D36 -2.86797 -0.00003 0.00000 -0.00371 -0.00329 -2.87126 D37 1.76084 0.00084 0.00000 0.02062 0.02106 1.78190 D38 2.33997 -0.00082 0.00000 0.00628 0.00584 2.34581 Item Value Threshold Converged? Maximum Force 0.012564 0.000450 NO RMS Force 0.002787 0.000300 NO Maximum Displacement 0.149237 0.001800 NO RMS Displacement 0.044439 0.001200 NO Predicted change in Energy=-5.967524D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671613 0.797034 -0.006446 2 6 0 -1.539837 1.788864 -0.313150 3 6 0 -2.694275 1.558065 -1.176911 4 6 0 -2.921269 0.202946 -1.672476 5 6 0 -1.956324 -0.826133 -1.293397 6 6 0 -0.887260 -0.543369 -0.512256 7 1 0 -3.581690 3.488184 -0.847463 8 1 0 0.197653 0.968867 0.624655 9 1 0 -1.401465 2.801627 0.066455 10 6 0 -3.612440 2.549539 -1.386673 11 6 0 -4.072569 -0.135716 -2.342021 12 1 0 -2.133770 -1.833555 -1.668769 13 1 0 -0.163356 -1.310586 -0.237132 14 1 0 -4.655536 0.581625 -2.907858 15 1 0 -4.360396 2.529354 -2.171325 16 1 0 -4.272430 -1.157722 -2.637955 17 16 0 -5.484595 0.202888 -0.543913 18 8 0 -5.234508 1.626358 -0.414722 19 8 0 -5.213770 -0.870367 0.355078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353370 0.000000 3 C 2.457706 1.460163 0.000000 4 C 2.861739 2.504248 1.460637 0.000000 5 C 2.437498 2.823571 2.498508 1.460761 0.000000 6 C 1.448802 2.429981 2.850104 2.457699 1.353896 7 H 4.051932 2.709676 2.149744 3.451028 4.631847 8 H 1.087859 2.137930 3.457750 3.948559 3.397140 9 H 2.134571 1.090383 2.182604 3.476611 3.913784 10 C 3.691174 2.454946 1.367497 2.462905 3.761194 11 C 4.229827 3.772938 2.475091 1.374218 2.460647 12 H 3.438200 3.913104 3.472633 2.183461 1.089629 13 H 2.180275 3.392207 3.939275 3.457900 2.136615 14 H 4.933177 4.230546 2.792161 2.162695 3.445869 15 H 4.614624 3.457845 2.169844 2.780668 4.220144 16 H 4.869476 4.642645 3.464207 2.146906 2.698544 17 S 4.879209 4.257897 3.165925 2.800767 3.750908 18 O 4.655586 3.699637 2.652995 2.993179 4.187275 19 O 4.852022 4.584302 3.819965 3.243230 3.651080 6 7 8 9 10 6 C 0.000000 7 H 4.860631 0.000000 8 H 2.180931 4.774675 0.000000 9 H 3.433411 2.461704 2.495551 0.000000 10 C 4.213940 1.082935 4.589201 2.657732 0.000000 11 C 3.696000 3.950610 5.315644 4.643656 2.887041 12 H 2.134453 5.576013 4.306843 5.003217 4.634389 13 H 1.090116 5.923319 2.463516 4.305272 5.302658 14 H 4.604826 3.721083 6.015151 4.935983 2.697173 15 H 4.925120 1.810621 5.570317 3.719820 1.084216 16 H 4.044181 5.026672 5.928630 5.588624 3.968007 17 S 4.657616 3.808722 5.851514 4.878313 3.118009 18 O 4.859608 2.526949 5.569647 4.037946 2.104295 19 O 4.424691 4.806949 5.721796 5.300992 4.158571 11 12 13 14 15 11 C 0.000000 12 H 2.663619 0.000000 13 H 4.592692 2.491107 0.000000 14 H 1.083789 3.705096 5.558140 0.000000 15 H 2.685997 4.923962 6.008443 2.103150 0.000000 16 H 1.082598 2.443346 4.761492 1.801373 3.717528 17 S 2.311204 4.079268 5.540785 2.533577 3.053643 18 O 2.858232 4.812297 5.862913 2.764489 2.159891 19 O 3.019337 3.809211 5.104036 3.614782 4.320771 16 17 18 19 16 H 0.000000 17 S 2.775899 0.000000 18 O 3.690455 1.451034 0.000000 19 O 3.150705 1.425976 2.612787 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 -2.777533 0.142558 -0.763399 2 6 0 -1.937948 1.170251 -0.497778 3 6 0 -0.763180 1.001025 0.352727 4 6 0 -0.483748 -0.331882 0.880683 5 6 0 -1.419884 -1.401930 0.545317 6 6 0 -2.509767 -1.175735 -0.225411 7 1 0 0.054602 2.949367 -0.042992 8 1 0 -3.661742 0.268559 -1.384475 9 1 0 -2.115675 2.167182 -0.902101 10 6 0 0.124813 2.027339 0.520641 11 6 0 0.688429 -0.614293 1.540016 12 1 0 -1.203351 -2.392365 0.944622 13 1 0 -3.212073 -1.973438 -0.467876 14 1 0 1.256075 0.136932 2.076709 15 1 0 0.885166 2.053088 1.293121 16 1 0 0.926606 -1.620739 1.859945 17 16 0 2.060274 -0.279077 -0.289557 18 8 0 1.761211 1.131392 -0.452774 19 8 0 1.811153 -1.384812 -1.154828 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6586245 0.8138873 0.6903383 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 341.2506342101 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\yts15\Desktop\Transition States\ex3\endo\endo_TS_optTS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999756 0.018393 -0.004460 -0.011406 Ang= 2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.538370563828E-02 A.U. after 16 cycles NFock= 15 Conv=0.51D-08 -V/T= 0.9998 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 0.000118346 -0.000324903 -0.000010296 2 6 -0.000282403 0.000118420 -0.000327058 3 6 0.001050934 -0.001223041 0.000255632 4 6 0.001283926 0.000379031 0.000306454 5 6 -0.000266983 0.000148018 -0.000231316 6 6 0.000159855 0.000226472 0.000176780 7 1 0.000262875 0.000399118 -0.000165525 8 1 -0.000014315 -0.000000937 0.000004394 9 1 0.000002989 -0.000004870 0.000001098 10 6 -0.001449917 0.000218561 0.000500376 11 6 -0.000869067 -0.000165199 -0.000012678 12 1 -0.000003237 -0.000006843 0.000015887 13 1 -0.000003571 -0.000004055 -0.000001692 14 1 0.000236520 0.000099441 -0.000490953 15 1 0.000052727 -0.000001434 -0.000287720 16 1 0.000250465 -0.000183537 -0.000429287 17 16 -0.000760392 -0.000782745 0.000298748 18 8 0.000173607 0.001293964 0.000160249 19 8 0.000057639 -0.000185461 0.000236909 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449917 RMS 0.000465356 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 0.002472076 RMS 0.000557093 Search for a saddle point. Step number 2 out of a maximum of 97 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 --- -0.08102 0.00677 0.00826 0.00893 0.01107 Eigenvalues --- 0.01653 0.01677 0.01966 0.02273 0.02308 Eigenvalues --- 0.02625 0.02675 0.02868 0.03041 0.03270 Eigenvalues --- 0.03683 0.06334 0.07565 0.07864 0.08527 Eigenvalues --- 0.09402 0.10296 0.10786 0.10942 0.11158 Eigenvalues --- 0.11249 0.13701 0.14830 0.14976 0.16483 Eigenvalues --- 0.19004 0.20753 0.24346 0.26263 0.26347 Eigenvalues --- 0.26803 0.27160 0.27484 0.27947 0.28063 Eigenvalues --- 0.29350 0.40455 0.41316 0.42908 0.45843 Eigenvalues --- 0.48842 0.56914 0.63890 0.66745 0.70492 Eigenvalues --- 0.80186 Eigenvectors required to have negative eigenvalues: R15 D21 D27 D18 D29 1 -0.66823 -0.28779 0.27687 -0.23858 0.20742 R19 R18 R9 A27 R7 1 0.19745 -0.16490 0.15651 -0.13200 0.13063 RFO step: Lambda0=6.551545273D-06 Lambda=-7.03258473D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00700843 RMS(Int)= 0.00002214 Iteration 2 RMS(Cart)= 0.00002962 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55750 0.00015 0.00000 0.00059 0.00059 2.55809 R2 2.73784 -0.00032 0.00000 -0.00051 -0.00051 2.73733 R3 2.05576 -0.00001 0.00000 -0.00011 -0.00011 2.05565 R4 2.75931 -0.00022 0.00000 -0.00136 -0.00136 2.75795 R5 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06049 R6 2.76020 -0.00004 0.00000 -0.00114 -0.00114 2.75906 R7 2.58419 0.00169 0.00000 0.00253 0.00253 2.58673 R8 2.76044 -0.00020 0.00000 -0.00056 -0.00056 2.75988 R9 2.59690 0.00084 0.00000 0.00049 0.00049 2.59739 R10 2.55849 0.00011 0.00000 0.00040 0.00040 2.55889 R11 2.05910 0.00000 0.00000 -0.00009 -0.00009 2.05901 R12 2.06002 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04645 0.00027 0.00000 0.00067 0.00067 2.04712 R14 2.04887 0.00019 0.00000 0.00088 0.00088 2.04975 R15 3.97654 0.00048 0.00000 -0.01139 -0.01140 3.96514 R16 2.04806 0.00019 0.00000 -0.00014 -0.00014 2.04793 R17 2.04581 0.00024 0.00000 0.00024 0.00024 2.04605 R18 4.08160 0.00010 0.00000 -0.00011 -0.00010 4.08150 R19 2.74206 0.00102 0.00000 0.00235 0.00235 2.74441 R20 2.69470 0.00030 0.00000 -0.00016 -0.00016 2.69455 A1 2.09835 -0.00006 0.00000 -0.00013 -0.00013 2.09822 A2 2.12743 0.00003 0.00000 -0.00015 -0.00015 2.12728 A3 2.05738 0.00004 0.00000 0.00028 0.00028 2.05766 A4 2.12401 0.00014 0.00000 -0.00042 -0.00042 2.12359 A5 2.11810 -0.00007 0.00000 -0.00013 -0.00013 2.11796 A6 2.04102 -0.00007 0.00000 0.00056 0.00056 2.04158 A7 2.06033 -0.00010 0.00000 0.00083 0.00082 2.06115 A8 2.10247 -0.00077 0.00000 0.00090 0.00090 2.10337 A9 2.11328 0.00091 0.00000 -0.00127 -0.00128 2.11200 A10 2.05204 0.00000 0.00000 0.00003 0.00003 2.05207 A11 2.12250 0.00035 0.00000 -0.00082 -0.00082 2.12168 A12 2.10162 -0.00031 0.00000 0.00095 0.00094 2.10257 A13 2.12257 0.00009 0.00000 -0.00037 -0.00037 2.12220 A14 2.04245 -0.00004 0.00000 0.00039 0.00039 2.04283 A15 2.11817 -0.00005 0.00000 -0.00002 -0.00002 2.11815 A16 2.10853 -0.00006 0.00000 0.00012 0.00012 2.10865 A17 2.05351 0.00004 0.00000 0.00013 0.00013 2.05364 A18 2.12114 0.00003 0.00000 -0.00025 -0.00025 2.12089 A19 2.13292 -0.00012 0.00000 0.00055 0.00052 2.13344 A20 2.16602 -0.00034 0.00000 -0.00257 -0.00260 2.16342 A21 1.69978 0.00247 0.00000 0.00590 0.00591 1.70569 A22 1.97803 0.00034 0.00000 0.00051 0.00048 1.97850 A23 1.74382 -0.00159 0.00000 0.00110 0.00110 1.74492 A24 2.14349 -0.00017 0.00000 -0.00062 -0.00062 2.14287 A25 2.11823 -0.00015 0.00000 -0.00074 -0.00075 2.11748 A26 1.96364 0.00005 0.00000 -0.00072 -0.00072 1.96292 A27 2.27770 -0.00016 0.00000 -0.00112 -0.00112 2.27658 A28 2.12012 0.00144 0.00000 -0.00214 -0.00214 2.11798 A29 1.99048 0.00093 0.00000 -0.00470 -0.00469 1.98579 D1 -0.02381 0.00014 0.00000 0.00036 0.00036 -0.02345 D2 3.12962 0.00001 0.00000 -0.00023 -0.00023 3.12940 D3 3.12538 0.00012 0.00000 0.00047 0.00047 3.12584 D4 -0.00437 -0.00001 0.00000 -0.00012 -0.00012 -0.00449 D5 -0.00262 0.00010 0.00000 0.00080 0.00080 -0.00182 D6 -3.13888 -0.00004 0.00000 0.00067 0.00067 -3.13820 D7 3.13168 0.00012 0.00000 0.00069 0.00069 3.13237 D8 -0.00458 -0.00002 0.00000 0.00057 0.00057 -0.00401 D9 0.03704 -0.00033 0.00000 -0.00220 -0.00220 0.03483 D10 3.05222 0.00009 0.00000 0.00172 0.00172 3.05394 D11 -3.11590 -0.00021 0.00000 -0.00164 -0.00164 -3.11755 D12 -0.10072 0.00021 0.00000 0.00228 0.00228 -0.09844 D13 -0.02420 0.00030 0.00000 0.00286 0.00286 -0.02133 D14 2.99081 0.00065 0.00000 0.00436 0.00436 2.99517 D15 -3.03856 0.00000 0.00000 -0.00125 -0.00124 -3.03981 D16 -0.02356 0.00036 0.00000 0.00025 0.00026 -0.02330 D17 -0.11854 0.00086 0.00000 0.00949 0.00949 -0.10904 D18 2.89545 -0.00028 0.00000 -0.00592 -0.00591 2.88954 D19 -1.98030 0.00113 0.00000 0.00386 0.00385 -1.97646 D20 2.89277 0.00121 0.00000 0.01369 0.01369 2.90646 D21 -0.37643 0.00008 0.00000 -0.00172 -0.00171 -0.37814 D22 1.03101 0.00148 0.00000 0.00805 0.00804 1.03905 D23 -0.00062 -0.00008 0.00000 -0.00186 -0.00186 -0.00248 D24 -3.14060 0.00002 0.00000 -0.00209 -0.00209 3.14049 D25 -3.01721 -0.00048 0.00000 -0.00321 -0.00321 -3.02042 D26 0.12600 -0.00038 0.00000 -0.00344 -0.00344 0.12255 D27 0.47236 0.00025 0.00000 0.00076 0.00076 0.47313 D28 -3.05503 -0.00060 0.00000 -0.00606 -0.00606 -3.06109 D29 -2.79936 0.00064 0.00000 0.00224 0.00224 -2.79713 D30 -0.04357 -0.00022 0.00000 -0.00459 -0.00458 -0.04816 D31 0.01474 -0.00013 0.00000 0.00000 0.00000 0.01474 D32 -3.13240 0.00002 0.00000 0.00013 0.00013 -3.13227 D33 -3.12854 -0.00023 0.00000 0.00025 0.00025 -3.12829 D34 0.00751 -0.00008 0.00000 0.00037 0.00037 0.00789 D35 -0.69607 0.00016 0.00000 -0.00213 -0.00213 -0.69820 D36 -2.87126 -0.00002 0.00000 -0.00480 -0.00479 -2.87606 D37 1.78190 -0.00009 0.00000 -0.00047 -0.00047 1.78143 D38 2.34581 0.00014 0.00000 -0.00126 -0.00126 2.34454 Item Value Threshold Converged? Maximum Force 0.002472 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.022903 0.001800 NO RMS Displacement 0.006996 0.001200 NO Predicted change in Energy=-3.190812D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671043 0.796123 -0.006622 2 6 0 -1.541776 1.786835 -0.311205 3 6 0 -2.696002 1.554323 -1.173571 4 6 0 -2.919672 0.200680 -1.672891 5 6 0 -1.953327 -0.827345 -1.295668 6 6 0 -0.884491 -0.543681 -0.514176 7 1 0 -3.583438 3.487761 -0.851879 8 1 0 0.198279 0.968955 0.624030 9 1 0 -1.405155 2.799222 0.069975 10 6 0 -3.617158 2.544743 -1.383944 11 6 0 -4.069396 -0.136998 -2.346169 12 1 0 -2.129138 -1.834591 -1.672142 13 1 0 -0.159270 -1.310135 -0.240414 14 1 0 -4.650762 0.581815 -2.911648 15 1 0 -4.361402 2.522327 -2.172697 16 1 0 -4.264537 -1.157711 -2.650075 17 16 0 -5.491894 0.210808 -0.534947 18 8 0 -5.237246 1.635032 -0.409036 19 8 0 -5.222024 -0.860261 0.366801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353683 0.000000 3 C 2.457050 1.459443 0.000000 4 C 2.861352 2.503732 1.460034 0.000000 5 C 2.437527 2.823558 2.497763 1.460465 0.000000 6 C 1.448532 2.429923 2.849210 2.457368 1.354107 7 H 4.054802 2.711800 2.151560 3.452469 4.634043 8 H 1.087803 2.138079 3.457006 3.948127 3.397255 9 H 2.134758 1.090362 2.182307 3.476170 3.913753 10 C 3.692462 2.456095 1.368837 2.462642 3.761264 11 C 4.230011 3.772410 2.474220 1.374480 2.461277 12 H 3.438118 3.913039 3.471981 2.183409 1.089581 13 H 2.180114 3.392280 3.938390 3.457510 2.136653 14 H 4.931861 4.228495 2.790657 2.162511 3.445762 15 H 4.614153 3.457802 2.169987 2.778207 4.217619 16 H 4.870165 4.642639 3.463452 2.146807 2.699121 17 S 4.884907 4.258797 3.166999 2.812711 3.765357 18 O 4.660034 3.699880 2.654986 3.004304 4.199232 19 O 4.857415 4.583780 3.818868 3.253731 3.667325 6 7 8 9 10 6 C 0.000000 7 H 4.863217 0.000000 8 H 2.180819 4.777454 0.000000 9 H 3.433267 2.463497 2.495567 0.000000 10 C 4.214538 1.083288 4.590493 2.659247 0.000000 11 C 3.696649 3.950688 5.315850 4.642986 2.884811 12 H 2.134592 5.578105 4.306872 5.003134 4.634202 13 H 1.090112 5.926097 2.463607 4.305275 5.303276 14 H 4.604281 3.718380 6.013658 4.933653 2.693567 15 H 4.923414 1.811588 5.570039 3.720974 1.084681 16 H 4.045221 5.027705 5.929520 5.588565 3.966151 17 S 4.668816 3.805400 5.856285 4.875166 3.111701 18 O 4.868709 2.522657 5.572775 4.033573 2.098263 19 O 4.437403 4.803691 5.726420 5.296076 4.151477 11 12 13 14 15 11 C 0.000000 12 H 2.664720 0.000000 13 H 4.593424 2.491040 0.000000 14 H 1.083718 3.705938 5.557739 0.000000 15 H 2.680927 4.921006 6.006613 2.096513 0.000000 16 H 1.082725 2.444269 4.762659 1.800983 3.712136 17 S 2.329162 4.096950 5.553098 2.548304 3.050140 18 O 2.873404 4.826392 5.872673 2.777823 2.159838 19 O 3.035107 3.830477 5.118846 3.626865 4.316437 16 17 18 19 16 H 0.000000 17 S 2.802324 0.000000 18 O 3.710504 1.452278 0.000000 19 O 3.179120 1.425893 2.613167 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 -2.776804 0.154467 -0.768754 2 6 0 -1.931169 1.176471 -0.498811 3 6 0 -0.760099 0.997362 0.353532 4 6 0 -0.491437 -0.337165 0.881317 5 6 0 -1.432470 -1.400894 0.540884 6 6 0 -2.518655 -1.166325 -0.232927 7 1 0 0.067354 2.947082 -0.024786 8 1 0 -3.658512 0.287526 -1.391811 9 1 0 -2.101551 2.175249 -0.901679 10 6 0 0.134770 2.018274 0.528645 11 6 0 0.675801 -0.625976 1.547153 12 1 0 -1.223124 -2.393533 0.938415 13 1 0 -3.224908 -1.959357 -0.479199 14 1 0 1.243268 0.122270 2.088036 15 1 0 0.889107 2.035719 1.307877 16 1 0 0.903952 -1.633242 1.872202 17 16 0 2.065073 -0.280882 -0.290190 18 8 0 1.768068 1.132144 -0.445941 19 8 0 1.814885 -1.380255 -1.163091 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6572053 0.8105936 0.6893092 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 341.0672729751 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\yts15\Desktop\Transition States\ex3\endo\endo_TS_optTS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002352 0.001040 0.001516 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540658587829E-02 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9998 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 -0.000008596 0.000019680 0.000001366 2 6 0.000010488 -0.000018043 0.000013915 3 6 0.000001343 0.000144069 -0.000047057 4 6 -0.000201141 -0.000037786 0.000012766 5 6 0.000019719 -0.000021241 0.000026711 6 6 -0.000012819 -0.000013141 -0.000014682 7 1 0.000045153 -0.000026717 0.000023383 8 1 0.000000714 0.000001154 -0.000001197 9 1 0.000001200 -0.000000351 0.000000519 10 6 -0.000094436 -0.000047663 0.000039474 11 6 0.000063909 0.000072069 0.000093893 12 1 0.000001129 0.000002050 -0.000002891 13 1 -0.000000163 -0.000000151 -0.000000035 14 1 -0.000055398 -0.000046509 0.000101999 15 1 0.000028306 0.000009939 0.000015108 16 1 -0.000082378 0.000052775 0.000116919 17 16 0.000209499 0.000007233 -0.000203816 18 8 0.000075779 -0.000128948 -0.000120878 19 8 -0.000002309 0.000031582 -0.000055498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209499 RMS 0.000068689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000913571 RMS 0.000201827 Search for a saddle point. Step number 3 out of a maximum of 97 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 --- -0.09537 0.00533 0.00821 0.00859 0.01108 Eigenvalues --- 0.01461 0.01685 0.01904 0.02239 0.02280 Eigenvalues --- 0.02459 0.02695 0.02860 0.03037 0.03207 Eigenvalues --- 0.03610 0.06284 0.07764 0.07934 0.08530 Eigenvalues --- 0.09497 0.10296 0.10787 0.10942 0.11158 Eigenvalues --- 0.11249 0.13701 0.14831 0.15004 0.16486 Eigenvalues --- 0.19090 0.22394 0.24726 0.26263 0.26350 Eigenvalues --- 0.26812 0.27161 0.27493 0.28001 0.28066 Eigenvalues --- 0.29404 0.40503 0.41463 0.43094 0.45843 Eigenvalues --- 0.49281 0.58000 0.63890 0.66744 0.70551 Eigenvalues --- 0.82164 Eigenvectors required to have negative eigenvalues: R15 D21 D18 D27 R19 1 0.67526 0.26323 0.24987 -0.24952 -0.19770 D29 A29 R9 R18 A23 1 -0.18882 0.16138 -0.15083 0.15023 -0.14930 RFO step: Lambda0=4.527630298D-06 Lambda=-7.78174738D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00212467 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000379 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55809 0.00001 0.00000 -0.00017 -0.00017 2.55792 R2 2.73733 0.00005 0.00000 0.00016 0.00016 2.73749 R3 2.05565 0.00000 0.00000 0.00003 0.00003 2.05567 R4 2.75795 -0.00001 0.00000 0.00036 0.00036 2.75831 R5 2.06049 0.00000 0.00000 0.00002 0.00002 2.06050 R6 2.75906 -0.00013 0.00000 0.00046 0.00046 2.75952 R7 2.58673 -0.00024 0.00000 -0.00064 -0.00064 2.58609 R8 2.75988 0.00001 0.00000 0.00019 0.00019 2.76007 R9 2.59739 -0.00011 0.00000 -0.00026 -0.00026 2.59713 R10 2.55889 0.00000 0.00000 -0.00013 -0.00013 2.55876 R11 2.05901 0.00000 0.00000 0.00003 0.00003 2.05904 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04712 -0.00001 0.00000 -0.00003 -0.00003 2.04709 R14 2.04975 -0.00003 0.00000 -0.00025 -0.00025 2.04950 R15 3.96514 -0.00028 0.00000 0.00711 0.00711 3.97225 R16 2.04793 -0.00005 0.00000 0.00003 0.00003 2.04796 R17 2.04605 -0.00007 0.00000 -0.00003 -0.00003 2.04603 R18 4.08150 -0.00007 0.00000 0.00023 0.00023 4.08173 R19 2.74441 -0.00005 0.00000 -0.00075 -0.00075 2.74366 R20 2.69455 -0.00006 0.00000 -0.00001 -0.00001 2.69454 A1 2.09822 0.00001 0.00000 0.00004 0.00004 2.09826 A2 2.12728 0.00000 0.00000 0.00003 0.00003 2.12732 A3 2.05766 0.00000 0.00000 -0.00007 -0.00007 2.05759 A4 2.12359 -0.00005 0.00000 0.00017 0.00017 2.12376 A5 2.11796 0.00003 0.00000 -0.00001 -0.00001 2.11795 A6 2.04158 0.00003 0.00000 -0.00016 -0.00016 2.04142 A7 2.06115 0.00006 0.00000 -0.00026 -0.00026 2.06089 A8 2.10337 0.00034 0.00000 -0.00023 -0.00023 2.10314 A9 2.11200 -0.00041 0.00000 0.00042 0.00042 2.11243 A10 2.05207 0.00003 0.00000 -0.00002 -0.00002 2.05205 A11 2.12168 -0.00019 0.00000 0.00037 0.00037 2.12205 A12 2.10257 0.00015 0.00000 -0.00033 -0.00033 2.10224 A13 2.12220 -0.00005 0.00000 0.00012 0.00012 2.12232 A14 2.04283 0.00002 0.00000 -0.00011 -0.00011 2.04272 A15 2.11815 0.00003 0.00000 -0.00001 -0.00001 2.11814 A16 2.10865 0.00001 0.00000 -0.00003 -0.00003 2.10861 A17 2.05364 0.00000 0.00000 -0.00003 -0.00003 2.05361 A18 2.12089 0.00000 0.00000 0.00007 0.00007 2.12095 A19 2.13344 0.00000 0.00000 -0.00043 -0.00043 2.13302 A20 2.16342 0.00011 0.00000 0.00071 0.00071 2.16413 A21 1.70569 -0.00091 0.00000 -0.00133 -0.00132 1.70436 A22 1.97850 -0.00009 0.00000 0.00006 0.00006 1.97856 A23 1.74492 0.00073 0.00000 0.00198 0.00198 1.74690 A24 2.14287 0.00006 0.00000 0.00025 0.00025 2.14312 A25 2.11748 0.00005 0.00000 0.00031 0.00031 2.11779 A26 1.96292 -0.00004 0.00000 0.00008 0.00007 1.96299 A27 2.27658 0.00004 0.00000 0.00045 0.00045 2.27703 A28 2.11798 -0.00056 0.00000 0.00046 0.00045 2.11843 A29 1.98579 -0.00039 0.00000 0.00145 0.00145 1.98724 D1 -0.02345 -0.00005 0.00000 0.00012 0.00012 -0.02333 D2 3.12940 -0.00001 0.00000 0.00011 0.00011 3.12951 D3 3.12584 -0.00004 0.00000 0.00007 0.00007 3.12592 D4 -0.00449 0.00000 0.00000 0.00006 0.00006 -0.00443 D5 -0.00182 -0.00004 0.00000 0.00004 0.00004 -0.00178 D6 -3.13820 0.00002 0.00000 -0.00001 -0.00001 -3.13822 D7 3.13237 -0.00005 0.00000 0.00009 0.00009 3.13246 D8 -0.00401 0.00001 0.00000 0.00003 0.00003 -0.00398 D9 0.03483 0.00012 0.00000 -0.00023 -0.00023 0.03461 D10 3.05394 -0.00004 0.00000 -0.00083 -0.00083 3.05311 D11 -3.11755 0.00008 0.00000 -0.00022 -0.00022 -3.11776 D12 -0.09844 -0.00008 0.00000 -0.00082 -0.00082 -0.09926 D13 -0.02133 -0.00011 0.00000 0.00017 0.00017 -0.02117 D14 2.99517 -0.00025 0.00000 0.00032 0.00032 2.99549 D15 -3.03981 0.00000 0.00000 0.00082 0.00082 -3.03898 D16 -0.02330 -0.00014 0.00000 0.00098 0.00098 -0.02233 D17 -0.10904 -0.00024 0.00000 -0.00090 -0.00090 -0.10995 D18 2.88954 -0.00001 0.00000 0.00222 0.00222 2.89176 D19 -1.97646 -0.00049 0.00000 -0.00227 -0.00227 -1.97873 D20 2.90646 -0.00037 0.00000 -0.00158 -0.00158 2.90488 D21 -0.37814 -0.00014 0.00000 0.00155 0.00155 -0.37660 D22 1.03905 -0.00063 0.00000 -0.00294 -0.00294 1.03611 D23 -0.00248 0.00003 0.00000 -0.00001 -0.00001 -0.00249 D24 3.14049 -0.00001 0.00000 0.00011 0.00011 3.14060 D25 -3.02042 0.00019 0.00000 -0.00021 -0.00021 -3.02063 D26 0.12255 0.00015 0.00000 -0.00009 -0.00009 0.12246 D27 0.47313 -0.00002 0.00000 -0.00114 -0.00114 0.47198 D28 -3.06109 0.00020 0.00000 0.00088 0.00088 -3.06021 D29 -2.79713 -0.00017 0.00000 -0.00096 -0.00096 -2.79809 D30 -0.04816 0.00004 0.00000 0.00106 0.00106 -0.04710 D31 0.01474 0.00005 0.00000 -0.00010 -0.00010 0.01464 D32 -3.13227 -0.00001 0.00000 -0.00004 -0.00004 -3.13231 D33 -3.12829 0.00009 0.00000 -0.00022 -0.00022 -3.12851 D34 0.00789 0.00003 0.00000 -0.00016 -0.00016 0.00772 D35 -0.69820 -0.00008 0.00000 0.00111 0.00111 -0.69709 D36 -2.87606 0.00000 0.00000 0.00140 0.00140 -2.87466 D37 1.78143 0.00002 0.00000 -0.00020 -0.00019 1.78124 D38 2.34454 -0.00006 0.00000 -0.00015 -0.00015 2.34439 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.007365 0.001800 NO RMS Displacement 0.002127 0.001200 NO Predicted change in Energy=-1.626936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670635 0.796579 -0.006967 2 6 0 -1.540577 1.787657 -0.312221 3 6 0 -2.695410 1.555509 -1.174194 4 6 0 -2.920061 0.201386 -1.672484 5 6 0 -1.954270 -0.827018 -1.294489 6 6 0 -0.885177 -0.543570 -0.513388 7 1 0 -3.581333 3.488804 -0.851273 8 1 0 0.198959 0.969226 0.623384 9 1 0 -1.403039 2.800280 0.068028 10 6 0 -3.615807 2.546265 -1.384106 11 6 0 -4.069712 -0.136474 -2.345510 12 1 0 -2.130807 -1.834413 -1.670273 13 1 0 -0.160473 -1.310315 -0.239070 14 1 0 -4.651468 0.582040 -2.910998 15 1 0 -4.361894 2.524058 -2.170940 16 1 0 -4.265879 -1.157439 -2.647855 17 16 0 -5.491628 0.207746 -0.537270 18 8 0 -5.238598 1.631740 -0.410095 19 8 0 -5.221643 -0.864159 0.363446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353594 0.000000 3 C 2.457256 1.459633 0.000000 4 C 2.861488 2.503906 1.460277 0.000000 5 C 2.437519 2.823565 2.498039 1.460564 0.000000 6 C 1.448617 2.429946 2.849516 2.457481 1.354039 7 H 4.053775 2.710933 2.150992 3.452359 4.633584 8 H 1.087816 2.138030 3.457223 3.948275 3.397223 9 H 2.134679 1.090372 2.182382 3.476346 3.913771 10 C 3.692147 2.455809 1.368499 2.462861 3.761353 11 C 4.230023 3.772673 2.474569 1.374340 2.461015 12 H 3.438141 3.913064 3.472240 2.183439 1.089598 13 H 2.180170 3.392267 3.938695 3.457635 2.136631 14 H 4.932185 4.229042 2.791110 2.162542 3.445784 15 H 4.614364 3.457882 2.169968 2.778876 4.218357 16 H 4.870139 4.642849 3.463833 2.146854 2.698947 17 S 4.885685 4.261169 3.168749 2.810998 3.762582 18 O 4.661147 3.702600 2.656589 3.002524 4.196958 19 O 4.858696 4.586818 3.821123 3.252334 3.664130 6 7 8 9 10 6 C 0.000000 7 H 4.862454 0.000000 8 H 2.180861 4.776347 0.000000 9 H 3.433301 2.462549 2.495511 0.000000 10 C 4.214448 1.083272 4.590153 2.658864 0.000000 11 C 3.696439 3.951442 5.315868 4.643364 2.885726 12 H 2.134538 5.577762 4.306863 5.003171 4.634378 13 H 1.090113 5.925253 2.463601 4.305261 5.303174 14 H 4.604398 3.719803 6.014018 4.934316 2.694843 15 H 4.923960 1.811499 5.570201 3.720766 1.084550 16 H 4.044988 5.028308 5.929459 5.588865 3.966999 17 S 4.667380 3.809614 5.857452 4.878952 3.115205 18 O 4.867742 2.527816 5.574408 4.038019 2.102024 19 O 4.435825 4.807748 5.728158 5.300671 4.154953 11 12 13 14 15 11 C 0.000000 12 H 2.664263 0.000000 13 H 4.593163 2.491032 0.000000 14 H 1.083734 3.705722 5.557809 0.000000 15 H 2.682215 4.921859 6.007203 2.098327 0.000000 16 H 1.082712 2.443868 4.762350 1.801030 3.713501 17 S 2.325955 4.092582 5.551094 2.545692 3.051307 18 O 2.870315 4.822928 5.871311 2.775088 2.159958 19 O 3.032311 3.825006 5.116397 3.624717 4.317672 16 17 18 19 16 H 0.000000 17 S 2.796562 0.000000 18 O 3.705843 1.451880 0.000000 19 O 3.172921 1.425890 2.613075 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 -2.778003 0.150004 -0.767404 2 6 0 -1.934713 1.174136 -0.498642 3 6 0 -0.762164 0.998448 0.352704 4 6 0 -0.489891 -0.335440 0.880929 5 6 0 -1.428793 -1.401570 0.541698 6 6 0 -2.516153 -1.170021 -0.231255 7 1 0 0.060192 2.948878 -0.029811 8 1 0 -3.660628 0.280606 -1.389708 9 1 0 -2.107980 2.172352 -0.901695 10 6 0 0.130315 2.021396 0.525471 11 6 0 0.678224 -0.621630 1.546070 12 1 0 -1.216766 -2.393501 0.939620 13 1 0 -3.220709 -1.964846 -0.476610 14 1 0 1.245191 0.127962 2.085643 15 1 0 0.886969 2.041307 1.302212 16 1 0 0.909322 -1.628363 1.870644 17 16 0 2.065209 -0.279990 -0.289582 18 8 0 1.767304 1.132122 -0.448163 19 8 0 1.816212 -1.381683 -1.159889 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6574373 0.8108296 0.6890419 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 341.0703690674 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\yts15\Desktop\Transition States\ex3\endo\endo_TS_optTS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000829 -0.000151 -0.000622 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540823319596E-02 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9998 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 0.000002882 -0.000010003 0.000000274 2 6 -0.000009102 0.000003534 -0.000013169 3 6 0.000038521 -0.000020653 0.000001825 4 6 0.000000492 0.000005343 0.000009081 5 6 -0.000005562 -0.000000287 -0.000002540 6 6 0.000004392 0.000006920 0.000001862 7 1 0.000031647 0.000017139 -0.000015255 8 1 -0.000000243 0.000000299 -0.000000637 9 1 0.000000249 -0.000000474 0.000000475 10 6 -0.000102591 -0.000020124 0.000053734 11 6 -0.000018652 0.000016539 0.000020354 12 1 -0.000001758 -0.000000377 0.000003027 13 1 -0.000000423 -0.000000166 0.000000216 14 1 -0.000000276 -0.000007245 0.000007788 15 1 0.000011275 -0.000002907 -0.000011368 16 1 -0.000002903 0.000007913 0.000006721 17 16 0.000025260 -0.000046281 -0.000040140 18 8 0.000025640 0.000046381 -0.000014749 19 8 0.000001151 0.000004450 -0.000007502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102591 RMS 0.000021722 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 0.000113572 RMS 0.000028643 Search for a saddle point. Step number 4 out of a maximum of 97 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 --- -0.07507 0.00099 0.00816 0.00848 0.01101 Eigenvalues --- 0.01182 0.01705 0.01862 0.02219 0.02279 Eigenvalues --- 0.02431 0.02685 0.02772 0.03039 0.03127 Eigenvalues --- 0.03591 0.06219 0.07772 0.07892 0.08526 Eigenvalues --- 0.09495 0.10294 0.10786 0.10942 0.11157 Eigenvalues --- 0.11249 0.13704 0.14831 0.14993 0.16485 Eigenvalues --- 0.19090 0.21956 0.24563 0.26263 0.26348 Eigenvalues --- 0.26806 0.27155 0.27491 0.27986 0.28064 Eigenvalues --- 0.29332 0.40489 0.41464 0.43046 0.45830 Eigenvalues --- 0.49282 0.57968 0.63890 0.66736 0.70548 Eigenvalues --- 0.82120 Eigenvectors required to have negative eigenvalues: R15 D27 D18 D21 D29 1 -0.61470 0.28670 -0.24219 -0.23801 0.22591 R19 A23 A29 D30 R18 1 0.19703 0.18849 -0.17105 -0.16766 -0.15659 RFO step: Lambda0=2.766420846D-07 Lambda=-7.75879687D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00460975 RMS(Int)= 0.00000848 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000121 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55792 0.00001 0.00000 -0.00010 -0.00010 2.55782 R2 2.73749 0.00000 0.00000 0.00017 0.00017 2.73766 R3 2.05567 0.00000 0.00000 0.00002 0.00002 2.05569 R4 2.75831 -0.00001 0.00000 0.00011 0.00011 2.75842 R5 2.06050 0.00000 0.00000 -0.00001 -0.00001 2.06049 R6 2.75952 -0.00004 0.00000 0.00044 0.00044 2.75996 R7 2.58609 0.00001 0.00000 -0.00058 -0.00058 2.58551 R8 2.76007 -0.00001 0.00000 0.00010 0.00010 2.76016 R9 2.59713 0.00000 0.00000 -0.00034 -0.00034 2.59679 R10 2.55876 0.00001 0.00000 -0.00009 -0.00009 2.55868 R11 2.05904 0.00000 0.00000 0.00003 0.00003 2.05907 R12 2.06001 0.00000 0.00000 0.00001 0.00001 2.06003 R13 2.04709 0.00001 0.00000 -0.00010 -0.00010 2.04699 R14 2.04950 0.00000 0.00000 0.00003 0.00003 2.04953 R15 3.97225 -0.00006 0.00000 0.00722 0.00723 3.97947 R16 2.04796 -0.00001 0.00000 0.00001 0.00001 2.04797 R17 2.04603 -0.00001 0.00000 -0.00001 -0.00001 2.04602 R18 4.08173 -0.00001 0.00000 -0.00099 -0.00099 4.08074 R19 2.74366 0.00004 0.00000 -0.00033 -0.00033 2.74333 R20 2.69454 -0.00001 0.00000 0.00001 0.00001 2.69455 A1 2.09826 0.00000 0.00000 0.00008 0.00008 2.09833 A2 2.12732 0.00000 0.00000 -0.00001 -0.00001 2.12731 A3 2.05759 0.00000 0.00000 -0.00007 -0.00007 2.05752 A4 2.12376 -0.00001 0.00000 -0.00008 -0.00008 2.12367 A5 2.11795 0.00000 0.00000 0.00008 0.00008 2.11804 A6 2.04142 0.00001 0.00000 0.00000 0.00000 2.04143 A7 2.06089 0.00001 0.00000 0.00008 0.00007 2.06097 A8 2.10314 0.00005 0.00000 0.00061 0.00061 2.10375 A9 2.11243 -0.00006 0.00000 -0.00039 -0.00039 2.11204 A10 2.05205 0.00001 0.00000 -0.00007 -0.00007 2.05198 A11 2.12205 -0.00004 0.00000 -0.00002 -0.00001 2.12204 A12 2.10224 0.00003 0.00000 0.00014 0.00014 2.10239 A13 2.12232 -0.00001 0.00000 -0.00003 -0.00004 2.12229 A14 2.04272 0.00000 0.00000 0.00004 0.00004 2.04276 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11814 A16 2.10861 0.00000 0.00000 0.00009 0.00009 2.10870 A17 2.05361 0.00000 0.00000 -0.00007 -0.00007 2.05354 A18 2.12095 0.00000 0.00000 -0.00002 -0.00002 2.12093 A19 2.13302 0.00000 0.00000 0.00030 0.00030 2.13332 A20 2.16413 0.00001 0.00000 -0.00009 -0.00009 2.16404 A21 1.70436 -0.00011 0.00000 -0.00118 -0.00118 1.70318 A22 1.97856 -0.00001 0.00000 -0.00052 -0.00052 1.97805 A23 1.74690 0.00011 0.00000 0.00720 0.00720 1.75410 A24 2.14312 0.00000 0.00000 0.00019 0.00019 2.14331 A25 2.11779 0.00000 0.00000 0.00024 0.00024 2.11804 A26 1.96299 0.00000 0.00000 -0.00050 -0.00050 1.96250 A27 2.27703 0.00000 0.00000 0.00009 0.00009 2.27712 A28 2.11843 -0.00009 0.00000 -0.00199 -0.00200 2.11643 A29 1.98724 -0.00007 0.00000 -0.00363 -0.00362 1.98362 D1 -0.02333 -0.00001 0.00000 -0.00080 -0.00080 -0.02413 D2 3.12951 0.00000 0.00000 -0.00112 -0.00112 3.12839 D3 3.12592 0.00000 0.00000 -0.00043 -0.00043 3.12548 D4 -0.00443 0.00000 0.00000 -0.00076 -0.00076 -0.00519 D5 -0.00178 0.00000 0.00000 0.00170 0.00170 -0.00008 D6 -3.13822 0.00000 0.00000 0.00237 0.00237 -3.13584 D7 3.13246 -0.00001 0.00000 0.00135 0.00135 3.13381 D8 -0.00398 0.00000 0.00000 0.00202 0.00202 -0.00195 D9 0.03461 0.00001 0.00000 -0.00278 -0.00278 0.03183 D10 3.05311 -0.00001 0.00000 -0.00008 -0.00008 3.05303 D11 -3.11776 0.00001 0.00000 -0.00247 -0.00247 -3.12023 D12 -0.09926 -0.00001 0.00000 0.00023 0.00023 -0.09903 D13 -0.02117 -0.00001 0.00000 0.00532 0.00532 -0.01585 D14 2.99549 -0.00003 0.00000 0.00586 0.00586 3.00135 D15 -3.03898 0.00000 0.00000 0.00254 0.00254 -3.03645 D16 -0.02233 -0.00002 0.00000 0.00308 0.00308 -0.01925 D17 -0.10995 -0.00001 0.00000 0.00465 0.00465 -0.10530 D18 2.89176 -0.00002 0.00000 0.00181 0.00181 2.89357 D19 -1.97873 -0.00007 0.00000 -0.00347 -0.00347 -1.98220 D20 2.90488 -0.00002 0.00000 0.00746 0.00746 2.91234 D21 -0.37660 -0.00003 0.00000 0.00463 0.00463 -0.37197 D22 1.03611 -0.00008 0.00000 -0.00066 -0.00066 1.03544 D23 -0.00249 0.00000 0.00000 -0.00462 -0.00462 -0.00711 D24 3.14060 0.00000 0.00000 -0.00542 -0.00542 3.13518 D25 -3.02063 0.00002 0.00000 -0.00514 -0.00514 -3.02577 D26 0.12246 0.00002 0.00000 -0.00594 -0.00594 0.11652 D27 0.47198 0.00000 0.00000 -0.00247 -0.00247 0.46951 D28 -3.06021 0.00001 0.00000 -0.00277 -0.00277 -3.06297 D29 -2.79809 -0.00001 0.00000 -0.00193 -0.00193 -2.80003 D30 -0.04710 0.00000 0.00000 -0.00223 -0.00223 -0.04932 D31 0.01464 0.00001 0.00000 0.00112 0.00112 0.01576 D32 -3.13231 0.00000 0.00000 0.00042 0.00042 -3.13189 D33 -3.12851 0.00001 0.00000 0.00195 0.00195 -3.12656 D34 0.00772 0.00000 0.00000 0.00125 0.00125 0.00897 D35 -0.69709 -0.00001 0.00000 -0.00451 -0.00450 -0.70160 D36 -2.87466 0.00000 0.00000 -0.00653 -0.00653 -2.88119 D37 1.78124 0.00000 0.00000 0.00390 0.00390 1.78513 D38 2.34439 -0.00001 0.00000 0.00222 0.00222 2.34661 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.015618 0.001800 NO RMS Displacement 0.004609 0.001200 NO Predicted change in Energy=-2.495725D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668517 0.797794 -0.009072 2 6 0 -1.538364 1.789060 -0.313746 3 6 0 -2.695626 1.556318 -1.172395 4 6 0 -2.920741 0.202055 -1.670773 5 6 0 -1.956643 -0.827185 -1.290537 6 6 0 -0.885956 -0.543360 -0.511839 7 1 0 -3.577894 3.491944 -0.854429 8 1 0 0.203066 0.970860 0.618428 9 1 0 -1.399223 2.802157 0.064636 10 6 0 -3.616059 2.546673 -1.382041 11 6 0 -4.069024 -0.134622 -2.346354 12 1 0 -2.136241 -1.835653 -1.662008 13 1 0 -0.162327 -1.310648 -0.236175 14 1 0 -4.649893 0.584697 -2.911744 15 1 0 -4.365034 2.522263 -2.166083 16 1 0 -4.264750 -1.154950 -2.651108 17 16 0 -5.492374 0.204397 -0.540470 18 8 0 -5.240250 1.627730 -0.406264 19 8 0 -5.223602 -0.871628 0.355696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353540 0.000000 3 C 2.457204 1.459691 0.000000 4 C 2.861585 2.504210 1.460509 0.000000 5 C 2.437617 2.823794 2.498227 1.460616 0.000000 6 C 1.448706 2.430032 2.849541 2.457462 1.353993 7 H 4.054325 2.711426 2.150848 3.452772 4.633952 8 H 1.087825 2.137984 3.457198 3.948376 3.397272 9 H 2.134675 1.090367 2.182434 3.476664 3.913992 10 C 3.692104 2.456023 1.368193 2.462533 3.760978 11 C 4.230336 3.773100 2.474608 1.374160 2.461005 12 H 3.438235 3.913287 3.472478 2.183523 1.089613 13 H 2.180213 3.392297 3.938731 3.457627 2.136582 14 H 4.931762 4.228675 2.790797 2.162497 3.446059 15 H 4.614188 3.458150 2.169652 2.777532 4.217313 16 H 4.870981 4.643666 3.464062 2.146830 2.699248 17 S 4.889182 4.265765 3.169988 2.809072 3.758743 18 O 4.663400 3.706554 2.658415 3.001941 4.194117 19 O 4.865062 4.594387 3.823696 3.250006 3.658562 6 7 8 9 10 6 C 0.000000 7 H 4.862877 0.000000 8 H 2.180903 4.777115 0.000000 9 H 3.433402 2.463147 2.495528 0.000000 10 C 4.214145 1.083221 4.590292 2.659419 0.000000 11 C 3.696543 3.952092 5.316275 4.643854 2.885208 12 H 2.134508 5.577978 4.306886 5.003377 4.633900 13 H 1.090119 5.925641 2.463562 4.305294 5.302848 14 H 4.604267 3.719383 6.013522 4.933844 2.694096 15 H 4.923266 1.811162 5.570269 3.721624 1.084565 16 H 4.045585 5.029260 5.930456 5.589741 3.966529 17 S 4.666802 3.817299 5.862469 4.885529 3.116899 18 O 4.866688 2.537632 5.577738 4.044071 2.105847 19 O 4.435713 4.818040 5.736943 5.311053 4.157969 11 12 13 14 15 11 C 0.000000 12 H 2.664110 0.000000 13 H 4.593274 2.490977 0.000000 14 H 1.083741 3.706532 5.557810 0.000000 15 H 2.679396 4.920675 6.006538 2.095547 0.000000 16 H 1.082706 2.443813 4.762983 1.800733 3.710419 17 S 2.324237 4.084517 5.549536 2.545062 3.047297 18 O 2.870820 4.817342 5.869266 2.777385 2.159434 19 O 3.029406 3.812122 5.114641 3.623008 4.314511 16 17 18 19 16 H 0.000000 17 S 2.794580 0.000000 18 O 3.705972 1.451707 0.000000 19 O 3.168680 1.425896 2.612977 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 -2.781532 0.145300 -0.763576 2 6 0 -1.940595 1.171737 -0.496511 3 6 0 -0.764526 0.998622 0.350596 4 6 0 -0.488140 -0.334513 0.879228 5 6 0 -1.423066 -1.403873 0.538964 6 6 0 -2.513187 -1.174873 -0.230770 7 1 0 0.049161 2.953202 -0.028447 8 1 0 -3.666941 0.273949 -1.382336 9 1 0 -2.118186 2.169837 -0.897953 10 6 0 0.125678 2.023379 0.521953 11 6 0 0.679836 -0.616417 1.546069 12 1 0 -1.205291 -2.396210 0.932789 13 1 0 -3.214957 -1.972032 -0.476567 14 1 0 1.244528 0.135533 2.084762 15 1 0 0.885841 2.043251 1.295283 16 1 0 0.913193 -1.621773 1.873262 17 16 0 2.066121 -0.277287 -0.288402 18 8 0 1.765519 1.133229 -0.454340 19 8 0 1.820470 -1.383895 -1.153419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6584075 0.8108175 0.6883537 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 341.0575652561 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\yts15\Desktop\Transition States\ex3\endo\endo_TS_optTS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000774 -0.000138 -0.000916 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540614407959E-02 A.U. after 14 cycles NFock= 13 Conv=0.86D-08 -V/T= 0.9998 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 0.000002037 0.000009794 -0.000007383 2 6 -0.000006184 -0.000010882 0.000039992 3 6 0.000024064 -0.000003543 -0.000132642 4 6 0.000038294 -0.000015443 0.000115207 5 6 -0.000005101 0.000002769 0.000003956 6 6 -0.000013198 -0.000009983 0.000025077 7 1 -0.000105405 -0.000079414 0.000155732 8 1 -0.000002563 -0.000003921 0.000006372 9 1 -0.000001212 0.000002412 -0.000005518 10 6 0.000225686 0.000163000 -0.000231227 11 6 0.000038353 -0.000037875 -0.000159540 12 1 0.000023963 0.000009017 -0.000043808 13 1 0.000004465 0.000003043 -0.000004193 14 1 0.000007880 0.000031336 -0.000025062 15 1 -0.000031504 0.000014386 0.000034978 16 1 -0.000006491 -0.000042261 0.000029948 17 16 -0.000128069 0.000049897 0.000183746 18 8 -0.000053684 -0.000058322 -0.000022642 19 8 -0.000011330 -0.000024009 0.000037007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231227 RMS 0.000073519 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 0.000469140 RMS 0.000112564 Search for a saddle point. Step number 5 out of a maximum of 97 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 --- -0.08825 0.00612 0.00815 0.00883 0.01102 Eigenvalues --- 0.01583 0.01700 0.01963 0.02271 0.02288 Eigenvalues --- 0.02521 0.02700 0.02862 0.03039 0.03204 Eigenvalues --- 0.03563 0.06257 0.07801 0.07914 0.08529 Eigenvalues --- 0.09496 0.10296 0.10787 0.10942 0.11158 Eigenvalues --- 0.11249 0.13706 0.14831 0.14998 0.16485 Eigenvalues --- 0.19093 0.22229 0.24650 0.26263 0.26349 Eigenvalues --- 0.26809 0.27156 0.27491 0.27995 0.28065 Eigenvalues --- 0.29371 0.40496 0.41466 0.43079 0.45832 Eigenvalues --- 0.49272 0.58022 0.63890 0.66734 0.70552 Eigenvalues --- 0.82254 Eigenvectors required to have negative eigenvalues: R15 D21 D27 D18 D29 1 -0.66701 -0.27515 0.27296 -0.25037 0.21178 R19 R9 R18 A29 A27 1 0.19708 0.15191 -0.14076 -0.13922 -0.13349 RFO step: Lambda0=2.515260377D-06 Lambda=-6.72465830D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00386455 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55782 -0.00001 0.00000 0.00008 0.00008 2.55790 R2 2.73766 -0.00002 0.00000 -0.00014 -0.00014 2.73752 R3 2.05569 0.00000 0.00000 -0.00001 -0.00001 2.05568 R4 2.75842 0.00002 0.00000 -0.00008 -0.00008 2.75834 R5 2.06049 0.00000 0.00000 0.00001 0.00001 2.06050 R6 2.75996 0.00008 0.00000 -0.00036 -0.00036 2.75960 R7 2.58551 0.00009 0.00000 0.00050 0.00050 2.58601 R8 2.76016 0.00000 0.00000 -0.00007 -0.00007 2.76010 R9 2.59679 0.00005 0.00000 0.00026 0.00026 2.59704 R10 2.55868 -0.00001 0.00000 0.00007 0.00007 2.55874 R11 2.05907 0.00000 0.00000 -0.00002 -0.00002 2.05905 R12 2.06003 0.00000 0.00000 -0.00001 -0.00001 2.06001 R13 2.04699 0.00000 0.00000 0.00011 0.00011 2.04710 R14 2.04953 0.00000 0.00000 -0.00005 -0.00005 2.04948 R15 3.97947 0.00022 0.00000 -0.00568 -0.00568 3.97379 R16 2.04797 0.00003 0.00000 -0.00003 -0.00003 2.04795 R17 2.04602 0.00003 0.00000 0.00000 0.00000 2.04602 R18 4.08074 0.00003 0.00000 0.00076 0.00076 4.08150 R19 2.74333 -0.00002 0.00000 0.00025 0.00025 2.74358 R20 2.69455 0.00004 0.00000 -0.00003 -0.00003 2.69452 A1 2.09833 0.00000 0.00000 -0.00006 -0.00007 2.09827 A2 2.12731 0.00000 0.00000 0.00001 0.00001 2.12732 A3 2.05752 0.00000 0.00000 0.00006 0.00006 2.05757 A4 2.12367 0.00004 0.00000 0.00010 0.00009 2.12377 A5 2.11804 -0.00001 0.00000 -0.00008 -0.00008 2.11795 A6 2.04143 -0.00002 0.00000 -0.00002 -0.00002 2.04141 A7 2.06097 -0.00005 0.00000 -0.00009 -0.00009 2.06087 A8 2.10375 -0.00020 0.00000 -0.00057 -0.00057 2.10318 A9 2.11204 0.00025 0.00000 0.00039 0.00039 2.11243 A10 2.05198 -0.00001 0.00000 0.00008 0.00007 2.05205 A11 2.12204 0.00010 0.00000 0.00004 0.00004 2.12208 A12 2.10239 -0.00008 0.00000 -0.00015 -0.00015 2.10224 A13 2.12229 0.00002 0.00000 0.00004 0.00004 2.12232 A14 2.04276 -0.00002 0.00000 -0.00005 -0.00005 2.04272 A15 2.11814 -0.00001 0.00000 0.00001 0.00001 2.11814 A16 2.10870 -0.00001 0.00000 -0.00008 -0.00008 2.10862 A17 2.05354 0.00000 0.00000 0.00006 0.00006 2.05360 A18 2.12093 0.00000 0.00000 0.00003 0.00003 2.12096 A19 2.13332 -0.00004 0.00000 -0.00040 -0.00040 2.13292 A20 2.16404 -0.00003 0.00000 0.00012 0.00012 2.16416 A21 1.70318 0.00047 0.00000 0.00109 0.00109 1.70427 A22 1.97805 0.00007 0.00000 0.00055 0.00055 1.97860 A23 1.75410 -0.00046 0.00000 -0.00606 -0.00606 1.74804 A24 2.14331 -0.00002 0.00000 -0.00015 -0.00015 2.14316 A25 2.11804 -0.00001 0.00000 -0.00019 -0.00019 2.11784 A26 1.96250 0.00003 0.00000 0.00051 0.00051 1.96301 A27 2.27712 -0.00001 0.00000 0.00000 0.00000 2.27712 A28 2.11643 0.00042 0.00000 0.00180 0.00180 2.11823 A29 1.98362 0.00033 0.00000 0.00333 0.00333 1.98696 D1 -0.02413 0.00002 0.00000 0.00074 0.00074 -0.02339 D2 3.12839 0.00000 0.00000 0.00102 0.00102 3.12940 D3 3.12548 0.00002 0.00000 0.00040 0.00040 3.12589 D4 -0.00519 0.00000 0.00000 0.00068 0.00068 -0.00451 D5 -0.00008 0.00001 0.00000 -0.00145 -0.00145 -0.00153 D6 -3.13584 -0.00002 0.00000 -0.00207 -0.00207 -3.13792 D7 3.13381 0.00002 0.00000 -0.00112 -0.00112 3.13269 D8 -0.00195 -0.00001 0.00000 -0.00175 -0.00175 -0.00370 D9 0.03183 -0.00003 0.00000 0.00231 0.00231 0.03414 D10 3.05303 0.00000 0.00000 -0.00020 -0.00020 3.05283 D11 -3.12023 -0.00002 0.00000 0.00204 0.00204 -3.11818 D12 -0.09903 0.00001 0.00000 -0.00047 -0.00046 -0.09949 D13 -0.01585 0.00002 0.00000 -0.00454 -0.00454 -0.02039 D14 3.00135 0.00008 0.00000 -0.00487 -0.00487 2.99648 D15 -3.03645 0.00002 0.00000 -0.00195 -0.00195 -3.03840 D16 -0.01925 0.00008 0.00000 -0.00228 -0.00228 -0.02153 D17 -0.10530 0.00001 0.00000 -0.00401 -0.00400 -0.10931 D18 2.89357 0.00005 0.00000 -0.00144 -0.00144 2.89213 D19 -1.98220 0.00026 0.00000 0.00281 0.00281 -1.97939 D20 2.91234 0.00003 0.00000 -0.00662 -0.00662 2.90572 D21 -0.37197 0.00006 0.00000 -0.00406 -0.00406 -0.37603 D22 1.03544 0.00027 0.00000 0.00020 0.00020 1.03564 D23 -0.00711 0.00001 0.00000 0.00401 0.00401 -0.00310 D24 3.13518 0.00004 0.00000 0.00477 0.00477 3.13995 D25 -3.02577 -0.00006 0.00000 0.00432 0.00432 -3.02145 D26 0.11652 -0.00003 0.00000 0.00508 0.00508 0.12160 D27 0.46951 -0.00001 0.00000 0.00181 0.00181 0.47132 D28 -3.06297 -0.00001 0.00000 0.00247 0.00247 -3.06051 D29 -2.80003 0.00005 0.00000 0.00149 0.00149 -2.79853 D30 -0.04932 0.00006 0.00000 0.00215 0.00215 -0.04718 D31 0.01576 -0.00003 0.00000 -0.00102 -0.00102 0.01474 D32 -3.13189 0.00000 0.00000 -0.00037 -0.00037 -3.13227 D33 -3.12656 -0.00006 0.00000 -0.00181 -0.00181 -3.12838 D34 0.00897 -0.00003 0.00000 -0.00116 -0.00116 0.00781 D35 -0.70160 0.00003 0.00000 0.00416 0.00417 -0.69743 D36 -2.88119 0.00005 0.00000 0.00600 0.00600 -2.87519 D37 1.78513 -0.00001 0.00000 -0.00341 -0.00341 1.78172 D38 2.34661 0.00006 0.00000 -0.00192 -0.00192 2.34469 Item Value Threshold Converged? Maximum Force 0.000469 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.013275 0.001800 NO RMS Displacement 0.003866 0.001200 NO Predicted change in Energy=-2.104664D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670290 0.796789 -0.007310 2 6 0 -1.540136 1.787923 -0.312608 3 6 0 -2.695364 1.555697 -1.174058 4 6 0 -2.920142 0.201509 -1.672241 5 6 0 -1.954635 -0.827038 -1.293847 6 6 0 -0.885326 -0.543544 -0.513079 7 1 0 -3.580659 3.489237 -0.851463 8 1 0 0.199597 0.969501 0.622622 9 1 0 -1.402268 2.800652 0.067238 10 6 0 -3.615801 2.546406 -1.383750 11 6 0 -4.069521 -0.136186 -2.345725 12 1 0 -2.131611 -1.834582 -1.669034 13 1 0 -0.160817 -1.310381 -0.238499 14 1 0 -4.651193 0.582449 -2.911132 15 1 0 -4.362434 2.523954 -2.170046 16 1 0 -4.265709 -1.157091 -2.648243 17 16 0 -5.491890 0.207057 -0.537771 18 8 0 -5.239091 1.630970 -0.409662 19 8 0 -5.222163 -0.865419 0.362324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353583 0.000000 3 C 2.457269 1.459650 0.000000 4 C 2.861501 2.503942 1.460320 0.000000 5 C 2.437527 2.823590 2.498090 1.460580 0.000000 6 C 1.448632 2.429960 2.849552 2.457486 1.354028 7 H 4.053656 2.710825 2.150905 3.452407 4.633562 8 H 1.087817 2.138023 3.457237 3.948288 3.397223 9 H 2.134670 1.090372 2.182390 3.476387 3.913796 10 C 3.692125 2.455815 1.368459 2.462866 3.761340 11 C 4.230059 3.772737 2.474586 1.374297 2.460989 12 H 3.438153 3.913090 3.472292 2.183451 1.089601 13 H 2.180178 3.392271 3.938731 3.457644 2.136624 14 H 4.932110 4.228967 2.791039 2.162522 3.445821 15 H 4.614375 3.457916 2.169939 2.778806 4.218337 16 H 4.870237 4.642956 3.463874 2.146841 2.698960 17 S 4.886410 4.262181 3.169266 2.810861 3.762070 18 O 4.661726 3.703555 2.657163 3.002497 4.196574 19 O 4.859950 4.588363 3.821909 3.252244 3.663484 6 7 8 9 10 6 C 0.000000 7 H 4.862371 0.000000 8 H 2.180867 4.776226 0.000000 9 H 3.433314 2.462427 2.495503 0.000000 10 C 4.214422 1.083280 4.590144 2.658897 0.000000 11 C 3.696435 3.951645 5.315919 4.643452 2.885750 12 H 2.134534 5.577743 4.306866 5.003196 4.634357 13 H 1.090113 5.925148 2.463593 4.305261 5.303142 14 H 4.604375 3.719906 6.013933 4.934230 2.694821 15 H 4.923958 1.811520 5.570228 3.720831 1.084539 16 H 4.045041 5.028526 5.929579 5.588994 3.967015 17 S 4.667381 3.811025 5.858400 4.880346 3.115757 18 O 4.867697 2.529573 5.575166 4.039405 2.102841 19 O 4.436000 4.809454 5.729762 5.302711 4.155685 11 12 13 14 15 11 C 0.000000 12 H 2.664199 0.000000 13 H 4.593158 2.491033 0.000000 14 H 1.083726 3.705825 5.557809 0.000000 15 H 2.681977 4.921831 6.007211 2.098102 0.000000 16 H 1.082707 2.443812 4.762405 1.801029 3.713236 17 S 2.325864 4.091396 5.550903 2.545689 3.050901 18 O 2.870378 4.822084 5.871090 2.775315 2.159838 19 O 3.032143 3.823245 5.116268 3.624616 4.317393 16 17 18 19 16 H 0.000000 17 S 2.796160 0.000000 18 O 3.705671 1.451842 0.000000 19 O 3.172285 1.425879 2.613083 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 -2.778609 0.149024 -0.766890 2 6 0 -1.935853 1.173637 -0.498344 3 6 0 -0.762742 0.998545 0.352379 4 6 0 -0.489678 -0.335194 0.880688 5 6 0 -1.427847 -1.401952 0.541335 6 6 0 -2.515609 -1.170979 -0.231204 7 1 0 0.058053 2.949521 -0.030219 8 1 0 -3.661649 0.279187 -1.388699 9 1 0 -2.109946 2.171815 -0.901139 10 6 0 0.129328 2.021877 0.524662 11 6 0 0.678369 -0.620574 1.546208 12 1 0 -1.214891 -2.393870 0.938799 13 1 0 -3.219635 -1.966257 -0.476615 14 1 0 1.244962 0.129482 2.085513 15 1 0 0.886602 2.042019 1.300778 16 1 0 0.909980 -1.627083 1.871095 17 16 0 2.065487 -0.279561 -0.289345 18 8 0 1.767142 1.132291 -0.449062 19 8 0 1.817182 -1.382059 -1.158813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575328 0.8107600 0.6888777 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 341.0631960233 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\yts15\Desktop\Transition States\ex3\endo\endo_TS_optTS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000607 0.000133 0.000742 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825231053E-02 A.U. after 14 cycles NFock= 13 Conv=0.73D-08 -V/T= 0.9998 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 0.000000506 -0.000000942 -0.000000310 2 6 -0.000001158 0.000001190 -0.000001489 3 6 0.000004157 -0.000002380 -0.000002068 4 6 -0.000001422 0.000000122 -0.000000429 5 6 -0.000000347 -0.000000137 -0.000000210 6 6 -0.000000099 0.000000423 0.000000647 7 1 0.000003704 0.000001874 -0.000002723 8 1 -0.000000356 -0.000000030 0.000000371 9 1 0.000000051 -0.000000109 0.000000191 10 6 -0.000014430 -0.000006621 0.000011883 11 6 -0.000003252 0.000002616 0.000007290 12 1 0.000000524 0.000000209 -0.000000476 13 1 0.000000075 0.000000011 -0.000000236 14 1 0.000000201 -0.000001580 0.000001014 15 1 0.000002541 -0.000000074 -0.000002078 16 1 -0.000000215 0.000001551 0.000000399 17 16 0.000004597 -0.000004422 -0.000004656 18 8 0.000003697 0.000007058 -0.000004681 19 8 0.000001225 0.000001242 -0.000002439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014430 RMS 0.000003503 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 0.000017065 RMS 0.000004625 Search for a saddle point. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08751 0.00528 0.00786 0.00868 0.01095 Eigenvalues --- 0.01562 0.01715 0.01875 0.02251 0.02281 Eigenvalues --- 0.02474 0.02705 0.02896 0.03041 0.03158 Eigenvalues --- 0.03568 0.06228 0.07755 0.07927 0.08527 Eigenvalues --- 0.09496 0.10295 0.10787 0.10942 0.11157 Eigenvalues --- 0.11249 0.13709 0.14831 0.15001 0.16486 Eigenvalues --- 0.19086 0.22525 0.24769 0.26263 0.26351 Eigenvalues --- 0.26812 0.27155 0.27494 0.28014 0.28066 Eigenvalues --- 0.29379 0.40507 0.41512 0.43131 0.45831 Eigenvalues --- 0.49394 0.58380 0.63891 0.66738 0.70570 Eigenvalues --- 0.82945 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 -0.64089 0.29141 -0.26400 -0.24830 0.23092 R19 R9 D30 A29 A27 1 0.19559 0.15118 -0.14497 -0.14266 -0.14039 RFO step: Lambda0=6.482415001D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004758 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 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75960 -0.00001 0.00000 0.00002 0.00002 2.75963 R7 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59702 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R15 3.97379 -0.00001 0.00000 0.00026 0.00026 3.97405 R16 2.04795 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04602 R18 4.08150 0.00000 0.00000 0.00000 0.00000 4.08150 R19 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 0.00000 0.00000 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10318 0.00001 0.00000 0.00000 0.00000 2.10317 A9 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00000 0.00000 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13292 0.00000 0.00000 0.00000 0.00000 2.13292 A20 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A21 1.70427 -0.00002 0.00000 0.00001 0.00001 1.70428 A22 1.97860 0.00000 0.00000 -0.00001 -0.00001 1.97859 A23 1.74804 0.00002 0.00000 0.00012 0.00012 1.74816 A24 2.14316 0.00000 0.00000 0.00002 0.00002 2.14319 A25 2.11784 0.00000 0.00000 0.00001 0.00001 2.11786 A26 1.96301 0.00000 0.00000 0.00000 0.00000 1.96301 A27 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A28 2.11823 -0.00002 0.00000 -0.00004 -0.00004 2.11819 A29 1.98696 -0.00001 0.00000 0.00001 0.00001 1.98697 D1 -0.02339 0.00000 0.00000 0.00002 0.00002 -0.02336 D2 3.12940 0.00000 0.00000 0.00001 0.00001 3.12941 D3 3.12589 0.00000 0.00000 0.00002 0.00002 3.12591 D4 -0.00451 0.00000 0.00000 0.00001 0.00001 -0.00450 D5 -0.00153 0.00000 0.00000 -0.00001 -0.00001 -0.00154 D6 -3.13792 0.00000 0.00000 -0.00002 -0.00002 -3.13793 D7 3.13269 0.00000 0.00000 -0.00001 -0.00001 3.13268 D8 -0.00370 0.00000 0.00000 -0.00002 -0.00002 -0.00372 D9 0.03414 0.00000 0.00000 -0.00002 -0.00002 0.03412 D10 3.05283 0.00000 0.00000 -0.00001 -0.00001 3.05282 D11 -3.11818 0.00000 0.00000 0.00000 0.00000 -3.11819 D12 -0.09949 0.00000 0.00000 0.00000 0.00000 -0.09949 D13 -0.02039 0.00000 0.00000 0.00000 0.00000 -0.02039 D14 2.99648 -0.00001 0.00000 0.00003 0.00003 2.99651 D15 -3.03840 0.00000 0.00000 -0.00001 -0.00001 -3.03841 D16 -0.02153 0.00000 0.00000 0.00003 0.00003 -0.02150 D17 -0.10931 0.00000 0.00000 0.00011 0.00011 -0.10919 D18 2.89213 0.00000 0.00000 0.00009 0.00009 2.89222 D19 -1.97939 -0.00001 0.00000 -0.00004 -0.00004 -1.97943 D20 2.90572 0.00000 0.00000 0.00012 0.00012 2.90584 D21 -0.37603 -0.00001 0.00000 0.00010 0.00010 -0.37594 D22 1.03564 -0.00001 0.00000 -0.00003 -0.00003 1.03561 D23 -0.00310 0.00000 0.00000 0.00002 0.00002 -0.00308 D24 3.13995 0.00000 0.00000 0.00002 0.00002 3.13998 D25 -3.02145 0.00000 0.00000 -0.00002 -0.00002 -3.02147 D26 0.12160 0.00000 0.00000 -0.00001 -0.00001 0.12159 D27 0.47132 0.00000 0.00000 -0.00012 -0.00012 0.47120 D28 -3.06051 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D29 -2.79853 0.00000 0.00000 -0.00009 -0.00009 -2.79862 D30 -0.04718 0.00000 0.00000 0.00002 0.00002 -0.04716 D31 0.01474 0.00000 0.00000 -0.00001 -0.00001 0.01473 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12838 0.00000 0.00000 -0.00002 -0.00002 -3.12840 D34 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00780 D35 -0.69743 0.00000 0.00000 0.00009 0.00009 -0.69734 D36 -2.87519 0.00000 0.00000 0.00005 0.00005 -2.87515 D37 1.78172 0.00000 0.00000 -0.00011 -0.00011 1.78162 D38 2.34469 0.00000 0.00000 -0.00011 -0.00011 2.34458 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy= 8.221584D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0845 -DE/DX = 0.0 ! ! R15 R(10,18) 2.1028 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2219 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6829 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3499 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9643 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0792 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5031 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0335 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.574 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5859 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4494 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.039 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3607 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6624 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2074 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.9972 -DE/DX = 0.0 ! ! A21 A(3,10,18) 97.6474 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3654 -DE/DX = 0.0 ! ! A23 A(7,10,18) 100.1555 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7943 -DE/DX = 0.0 ! ! A25 A(4,11,16) 121.3435 -DE/DX = 0.0 ! ! A26 A(14,11,16) 112.472 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4694 -DE/DX = 0.0 ! ! A28 A(10,18,17) 121.3657 -DE/DX = 0.0 ! ! A29 A(15,18,17) 113.8442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3399 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3017 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1001 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2583 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0876 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7893 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4897 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2121 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9559 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9142 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6588 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.7005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1682 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6857 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.0874 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2335 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -6.2628 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 165.7067 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -113.4104 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 166.4854 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -21.5451 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 59.3378 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1775 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.906 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1165 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.967 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 27.0048 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -175.3541 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -160.3442 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -2.7031 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8443 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4656 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2427 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4474 -DE/DX = 0.0 ! ! D35 D(3,10,18,17) -39.9598 -DE/DX = 0.0 ! ! D36 D(7,10,18,17) -164.7364 -DE/DX = 0.0 ! ! D37 D(19,17,18,10) 102.0851 -DE/DX = 0.0 ! ! D38 D(19,17,18,15) 134.341 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670290 0.796789 -0.007310 2 6 0 -1.540136 1.787923 -0.312608 3 6 0 -2.695364 1.555697 -1.174058 4 6 0 -2.920142 0.201509 -1.672241 5 6 0 -1.954635 -0.827038 -1.293847 6 6 0 -0.885326 -0.543544 -0.513079 7 1 0 -3.580659 3.489237 -0.851463 8 1 0 0.199597 0.969501 0.622622 9 1 0 -1.402268 2.800652 0.067238 10 6 0 -3.615801 2.546406 -1.383750 11 6 0 -4.069521 -0.136186 -2.345725 12 1 0 -2.131611 -1.834582 -1.669034 13 1 0 -0.160817 -1.310381 -0.238499 14 1 0 -4.651193 0.582449 -2.911132 15 1 0 -4.362434 2.523954 -2.170046 16 1 0 -4.265709 -1.157091 -2.648243 17 16 0 -5.491890 0.207057 -0.537771 18 8 0 -5.239091 1.630970 -0.409662 19 8 0 -5.222163 -0.865419 0.362324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353583 0.000000 3 C 2.457269 1.459650 0.000000 4 C 2.861501 2.503942 1.460320 0.000000 5 C 2.437527 2.823590 2.498090 1.460580 0.000000 6 C 1.448632 2.429960 2.849552 2.457486 1.354028 7 H 4.053656 2.710825 2.150905 3.452407 4.633562 8 H 1.087817 2.138023 3.457237 3.948288 3.397223 9 H 2.134670 1.090372 2.182390 3.476387 3.913796 10 C 3.692125 2.455815 1.368459 2.462866 3.761340 11 C 4.230059 3.772737 2.474586 1.374297 2.460989 12 H 3.438153 3.913090 3.472292 2.183451 1.089601 13 H 2.180178 3.392271 3.938731 3.457644 2.136624 14 H 4.932110 4.228967 2.791039 2.162522 3.445821 15 H 4.614375 3.457916 2.169939 2.778806 4.218337 16 H 4.870237 4.642956 3.463874 2.146841 2.698960 17 S 4.886410 4.262181 3.169266 2.810861 3.762070 18 O 4.661726 3.703555 2.657163 3.002497 4.196574 19 O 4.859950 4.588363 3.821909 3.252244 3.663484 6 7 8 9 10 6 C 0.000000 7 H 4.862371 0.000000 8 H 2.180867 4.776226 0.000000 9 H 3.433314 2.462427 2.495503 0.000000 10 C 4.214422 1.083280 4.590144 2.658897 0.000000 11 C 3.696435 3.951645 5.315919 4.643452 2.885750 12 H 2.134534 5.577743 4.306866 5.003196 4.634357 13 H 1.090113 5.925148 2.463593 4.305261 5.303142 14 H 4.604375 3.719906 6.013933 4.934230 2.694821 15 H 4.923958 1.811520 5.570228 3.720831 1.084539 16 H 4.045041 5.028526 5.929579 5.588994 3.967015 17 S 4.667381 3.811025 5.858400 4.880346 3.115757 18 O 4.867697 2.529573 5.575166 4.039405 2.102841 19 O 4.436000 4.809454 5.729762 5.302711 4.155685 11 12 13 14 15 11 C 0.000000 12 H 2.664199 0.000000 13 H 4.593158 2.491033 0.000000 14 H 1.083726 3.705825 5.557809 0.000000 15 H 2.681977 4.921831 6.007211 2.098102 0.000000 16 H 1.082707 2.443812 4.762405 1.801029 3.713236 17 S 2.325864 4.091396 5.550903 2.545689 3.050901 18 O 2.870378 4.822084 5.871090 2.775315 2.159838 19 O 3.032143 3.823245 5.116268 3.624616 4.317393 16 17 18 19 16 H 0.000000 17 S 2.796160 0.000000 18 O 3.705671 1.451842 0.000000 19 O 3.172285 1.425879 2.613083 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 -2.778609 0.149024 -0.766890 2 6 0 -1.935853 1.173637 -0.498344 3 6 0 -0.762742 0.998545 0.352379 4 6 0 -0.489678 -0.335194 0.880688 5 6 0 -1.427847 -1.401952 0.541335 6 6 0 -2.515609 -1.170979 -0.231204 7 1 0 0.058053 2.949521 -0.030219 8 1 0 -3.661649 0.279187 -1.388699 9 1 0 -2.109946 2.171815 -0.901139 10 6 0 0.129328 2.021877 0.524662 11 6 0 0.678369 -0.620574 1.546208 12 1 0 -1.214891 -2.393870 0.938799 13 1 0 -3.219635 -1.966257 -0.476615 14 1 0 1.244962 0.129482 2.085513 15 1 0 0.886602 2.042019 1.300778 16 1 0 0.909980 -1.627083 1.871095 17 16 0 2.065487 -0.279561 -0.289345 18 8 0 1.767142 1.132291 -0.449062 19 8 0 1.817182 -1.382059 -1.158813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575328 0.8107600 0.6888777 ********************************************************************** 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01505 0.27695 -0.16401 0.36624 0.17676 2 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02354 0.30726 -0.15144 0.14486 0.38241 6 1PX 0.01037 0.03228 0.00479 -0.13181 0.03104 7 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 8 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 9 3 C 1S 0.06818 0.38384 -0.10964 -0.27892 0.29206 10 1PX 0.02353 -0.01062 0.04871 -0.16612 -0.03750 11 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 12 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08855 13 4 C 1S 0.09725 0.38047 -0.12672 -0.27197 -0.30998 14 1PX 0.03425 -0.03686 0.04714 -0.15041 -0.04023 15 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 16 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 17 5 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 18 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04003 19 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 21 6 C 1S 0.01745 0.28020 -0.16934 0.37492 -0.15796 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 23 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.01078 0.06885 -0.00172 -0.11760 0.14625 26 8 H 1S 0.00299 0.07873 -0.04974 0.13846 0.07087 27 9 H 1S 0.00664 0.09598 -0.04539 0.03480 0.17745 28 10 C 1S 0.04406 0.20569 -0.00358 -0.33848 0.31397 29 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08909 30 1PY -0.02948 -0.08543 0.00443 0.08566 -0.03168 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 32 11 C 1S 0.09886 0.18262 -0.02663 -0.30866 -0.30688 33 1PX 0.00115 -0.08344 0.03497 0.07196 0.09603 34 1PY 0.01571 0.03645 0.01517 -0.05434 0.02752 35 1PZ -0.04586 -0.04853 0.01270 0.04140 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 38 14 H 1S 0.04546 0.07305 0.00804 -0.13945 -0.09545 39 15 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 40 16 H 1S 0.03502 0.05693 -0.01690 -0.10551 -0.14018 41 17 S 1S 0.62511 -0.05902 0.05843 0.03923 -0.00587 42 1PX 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0.05063 0.14543 0.10892 -0.12683 24 1PZ 0.09580 -0.12550 -0.13063 -0.02701 0.00519 25 7 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13451 26 8 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 27 9 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 28 10 C 1S 0.36730 0.27445 -0.15001 0.12075 -0.20912 29 1PX -0.01725 0.09133 -0.02570 0.14435 -0.10422 30 1PY -0.00271 0.05761 -0.17512 0.07430 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02345 -0.07160 32 11 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 33 1PX 0.02960 0.09549 -0.07812 -0.16669 0.10616 34 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 35 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13812 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02458 -0.06669 37 13 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 38 14 H 1S -0.13516 0.20958 -0.07439 -0.10493 0.18003 39 15 H 1S 0.15465 0.19282 -0.06937 0.12474 -0.16430 40 16 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 41 17 S 1S -0.04024 0.03297 -0.00694 -0.41635 -0.31013 42 1PX 0.01674 -0.03053 -0.00519 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0.03909 0.03067 4 1PZ 0.20126 -0.07348 0.09186 0.05559 -0.04726 5 2 C 1S -0.00557 0.08366 0.17286 0.01086 0.01848 6 1PX -0.00723 -0.23844 -0.00776 -0.08593 0.04000 7 1PY -0.27423 0.02785 0.20118 0.05549 0.01574 8 1PZ 0.07678 -0.16295 -0.07575 0.05896 0.05472 9 3 C 1S -0.09190 -0.02706 -0.21227 -0.01082 0.06879 10 1PX -0.11646 0.17189 -0.10945 -0.11270 -0.09376 11 1PY -0.15452 -0.16601 -0.14003 0.01970 -0.13598 12 1PZ -0.02314 0.17011 -0.05928 0.21459 0.02853 13 4 C 1S -0.10236 -0.02697 0.20188 0.05863 0.02354 14 1PX -0.15140 0.08169 0.16005 -0.10874 -0.12605 15 1PY 0.05269 0.27298 -0.03030 0.07565 0.08708 16 1PZ -0.09879 -0.01191 0.05992 0.20844 -0.02675 17 5 C 1S -0.00621 0.07845 -0.18115 -0.00659 -0.00803 18 1PX -0.11177 -0.19916 -0.05140 -0.07875 0.04876 19 1PY 0.22487 -0.20048 0.18749 0.05288 -0.05405 20 1PZ -0.12767 -0.07265 -0.10219 0.08096 0.08924 21 6 C 1S -0.03726 -0.02565 0.18476 0.01429 -0.02108 22 1PX 0.25916 0.12191 -0.10276 -0.04044 -0.13823 23 1PY 0.22779 -0.24828 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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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621903 Mulliken charges: 1 1 C -0.209065 2 C -0.079267 3 C -0.141940 4 C 0.191570 5 C -0.243027 6 C -0.058289 7 H 0.147420 8 H 0.153603 9 H 0.143515 10 C -0.101441 11 C -0.529642 12 H 0.161785 13 H 0.142546 14 H 0.173325 15 H 0.151131 16 H 0.173592 17 S 1.191538 18 O -0.645453 19 O -0.621903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055462 2 C 0.064249 3 C -0.141940 4 C 0.191570 5 C -0.081242 6 C 0.084257 10 C 0.197110 11 C -0.182725 17 S 1.191538 18 O -0.645453 19 O -0.621903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3981 Z= 2.4959 Tot= 2.8935 N-N= 3.410631960233D+02 E-N=-6.107066066765D+02 KE=-3.438851610026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910243 2 O -1.097432 -1.073355 3 O -1.081533 -0.901451 4 O -1.015895 -1.014803 5 O -0.989763 -1.004418 6 O -0.902933 -0.910537 7 O -0.846324 -0.860952 8 O -0.773033 -0.778208 9 O -0.746398 -0.663244 10 O -0.713354 -0.678525 11 O -0.633003 -0.623532 12 O -0.610603 -0.581178 13 O -0.591269 -0.608797 14 O -0.564097 -0.457043 15 O -0.542230 -0.411867 16 O -0.534579 -0.438535 17 O -0.527143 -0.524050 18 O -0.517154 -0.439451 19 O -0.510292 -0.510856 20 O -0.496221 -0.483937 21 O -0.478660 -0.444143 22 O -0.454125 -0.442667 23 O -0.439606 -0.332762 24 O -0.433488 -0.429654 25 O -0.424429 -0.287673 26 O -0.399857 -0.381524 27 O -0.378270 -0.372096 28 O -0.341874 -0.293122 29 O -0.310615 -0.335635 30 V -0.035468 -0.293174 31 V -0.008137 -0.172476 32 V 0.022672 -0.138770 33 V 0.031837 -0.272287 34 V 0.045125 -0.197307 35 V 0.093211 -0.224254 36 V 0.104189 -0.046697 37 V 0.140926 -0.216698 38 V 0.143112 -0.210920 39 V 0.158662 -0.229719 40 V 0.169285 -0.198195 41 V 0.181686 -0.213882 42 V 0.187310 -0.207648 43 V 0.193703 -0.211950 44 V 0.206813 -0.223419 45 V 0.208166 -0.236797 46 V 0.212827 -0.253354 47 V 0.214348 -0.248321 48 V 0.214704 -0.242249 49 V 0.223193 -0.221077 50 V 0.224977 -0.220832 51 V 0.226759 -0.233533 52 V 0.233130 -0.242234 53 V 0.284562 -0.064576 54 V 0.294000 -0.120917 55 V 0.300041 -0.096026 56 V 0.305191 -0.103163 57 V 0.335969 -0.038827 Total kinetic energy from orbitals=-3.438851610026D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RPM6|ZDO|C8H8O2S1|YTS15|16-Nov-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.6702897685, 0.7967888593,-0.0073096338|C,-1.5401363971,1.7879228716,-0.3126076922| C,-2.695363992,1.5556969104,-1.174058304|C,-2.9201416198,0.2015093507, -1.6722407277|C,-1.9546353186,-0.8270382556,-1.2938470084|C,-0.8853255 401,-0.5435438774,-0.5130789154|H,-3.580659357,3.4892373367,-0.8514627 671|H,0.1995969999,0.9695012433,0.6226223657|H,-1.4022683874,2.8006519 583,0.0672383484|C,-3.6158011854,2.5464057898,-1.3837498562|C,-4.06952 12359,-0.1361857123,-2.3457245555|H,-2.1316108296,-1.8345819003,-1.669 0335055|H,-0.160817053,-1.3103809509,-0.2384987756|H,-4.6511925224,0.5 8244854,-2.91113152|H,-4.3624340716,2.523953648,-2.1700456143|H,-4.265 7088069,-1.1570910324,-2.6482425519|S,-5.4918897826,0.207057312,-0.537 771027|O,-5.2390906851,1.6309696009,-0.4096617348|O,-5.222162897,-0.86 54189621,0.3623244754||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005408 3|RMSD=7.315e-009|RMSF=3.503e-006|Dipole=0.167401,0.5306325,-0.9931271 |PG=C01 [X(C8H8O2S1)]||@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:23:57 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\yts15\Desktop\Transition States\ex3\endo\endo_TS_optTS_PM6_2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6702897685,0.7967888593,-0.0073096338 C,0,-1.5401363971,1.7879228716,-0.3126076922 C,0,-2.695363992,1.5556969104,-1.174058304 C,0,-2.9201416198,0.2015093507,-1.6722407277 C,0,-1.9546353186,-0.8270382556,-1.2938470084 C,0,-0.8853255401,-0.5435438774,-0.5130789154 H,0,-3.580659357,3.4892373367,-0.8514627671 H,0,0.1995969999,0.9695012433,0.6226223657 H,0,-1.4022683874,2.8006519583,0.0672383484 C,0,-3.6158011854,2.5464057898,-1.3837498562 C,0,-4.0695212359,-0.1361857123,-2.3457245555 H,0,-2.1316108296,-1.8345819003,-1.6690335055 H,0,-0.160817053,-1.3103809509,-0.2384987756 H,0,-4.6511925224,0.58244854,-2.91113152 H,0,-4.3624340716,2.523953648,-2.1700456143 H,0,-4.2657088069,-1.1570910324,-2.6482425519 S,0,-5.4918897826,0.207057312,-0.537771027 O,0,-5.2390906851,1.6309696009,-0.4096617348 O,0,-5.222162897,-0.8654189621,0.3623244754 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4486 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4596 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0904 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4603 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3685 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4606 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3743 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.354 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(10,15) 1.0845 calculate D2E/DX2 analytically ! ! R15 R(10,18) 2.1028 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(11,16) 1.0827 calculate D2E/DX2 analytically ! ! R18 R(15,18) 2.1598 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.4518 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.4259 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2219 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.8864 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.8903 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6829 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3499 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.9643 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 118.0792 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.5031 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.0335 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.574 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 121.5859 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4494 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6002 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.039 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3607 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.8149 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.6624 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.522 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 122.2074 calculate D2E/DX2 analytically ! ! A20 A(3,10,15) 123.9972 calculate D2E/DX2 analytically ! ! A21 A(3,10,18) 97.6474 calculate D2E/DX2 analytically ! ! A22 A(7,10,15) 113.3654 calculate D2E/DX2 analytically ! ! A23 A(7,10,18) 100.1555 calculate D2E/DX2 analytically ! ! A24 A(4,11,14) 122.7943 calculate D2E/DX2 analytically ! ! A25 A(4,11,16) 121.3435 calculate D2E/DX2 analytically ! ! A26 A(14,11,16) 112.472 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 130.4694 calculate D2E/DX2 analytically ! ! A28 A(10,18,17) 121.3657 calculate D2E/DX2 analytically ! ! A29 A(15,18,17) 113.8442 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.3399 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.3017 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.1001 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.2583 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0876 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.7893 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.4897 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2121 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.9559 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 174.9142 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -178.6588 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -5.7005 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -1.1682 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 171.6857 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -174.0874 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -1.2335 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -6.2628 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,15) 165.7067 calculate D2E/DX2 analytically ! ! D19 D(2,3,10,18) -113.4104 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,7) 166.4854 calculate D2E/DX2 analytically ! ! D21 D(4,3,10,15) -21.5451 calculate D2E/DX2 analytically ! ! D22 D(4,3,10,18) 59.3378 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.1775 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.906 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) -173.1165 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) 6.967 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 27.0048 calculate D2E/DX2 analytically ! ! D28 D(3,4,11,16) -175.3541 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,14) -160.3442 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,16) -2.7031 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) 0.8443 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) -179.4656 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) -179.2427 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) 0.4474 calculate D2E/DX2 analytically ! ! D35 D(3,10,18,17) -39.9598 calculate D2E/DX2 analytically ! ! D36 D(7,10,18,17) -164.7364 calculate D2E/DX2 analytically ! ! D37 D(19,17,18,10) 102.0851 calculate D2E/DX2 analytically ! ! D38 D(19,17,18,15) 134.341 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 -0.670290 0.796789 -0.007310 2 6 0 -1.540136 1.787923 -0.312608 3 6 0 -2.695364 1.555697 -1.174058 4 6 0 -2.920142 0.201509 -1.672241 5 6 0 -1.954635 -0.827038 -1.293847 6 6 0 -0.885326 -0.543544 -0.513079 7 1 0 -3.580659 3.489237 -0.851463 8 1 0 0.199597 0.969501 0.622622 9 1 0 -1.402268 2.800652 0.067238 10 6 0 -3.615801 2.546406 -1.383750 11 6 0 -4.069521 -0.136186 -2.345725 12 1 0 -2.131611 -1.834582 -1.669034 13 1 0 -0.160817 -1.310381 -0.238499 14 1 0 -4.651193 0.582449 -2.911132 15 1 0 -4.362434 2.523954 -2.170046 16 1 0 -4.265709 -1.157091 -2.648243 17 16 0 -5.491890 0.207057 -0.537771 18 8 0 -5.239091 1.630970 -0.409662 19 8 0 -5.222163 -0.865419 0.362324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.353583 0.000000 3 C 2.457269 1.459650 0.000000 4 C 2.861501 2.503942 1.460320 0.000000 5 C 2.437527 2.823590 2.498090 1.460580 0.000000 6 C 1.448632 2.429960 2.849552 2.457486 1.354028 7 H 4.053656 2.710825 2.150905 3.452407 4.633562 8 H 1.087817 2.138023 3.457237 3.948288 3.397223 9 H 2.134670 1.090372 2.182390 3.476387 3.913796 10 C 3.692125 2.455815 1.368459 2.462866 3.761340 11 C 4.230059 3.772737 2.474586 1.374297 2.460989 12 H 3.438153 3.913090 3.472292 2.183451 1.089601 13 H 2.180178 3.392271 3.938731 3.457644 2.136624 14 H 4.932110 4.228967 2.791039 2.162522 3.445821 15 H 4.614375 3.457916 2.169939 2.778806 4.218337 16 H 4.870237 4.642956 3.463874 2.146841 2.698960 17 S 4.886410 4.262181 3.169266 2.810861 3.762070 18 O 4.661726 3.703555 2.657163 3.002497 4.196574 19 O 4.859950 4.588363 3.821909 3.252244 3.663484 6 7 8 9 10 6 C 0.000000 7 H 4.862371 0.000000 8 H 2.180867 4.776226 0.000000 9 H 3.433314 2.462427 2.495503 0.000000 10 C 4.214422 1.083280 4.590144 2.658897 0.000000 11 C 3.696435 3.951645 5.315919 4.643452 2.885750 12 H 2.134534 5.577743 4.306866 5.003196 4.634357 13 H 1.090113 5.925148 2.463593 4.305261 5.303142 14 H 4.604375 3.719906 6.013933 4.934230 2.694821 15 H 4.923958 1.811520 5.570228 3.720831 1.084539 16 H 4.045041 5.028526 5.929579 5.588994 3.967015 17 S 4.667381 3.811025 5.858400 4.880346 3.115757 18 O 4.867697 2.529573 5.575166 4.039405 2.102841 19 O 4.436000 4.809454 5.729762 5.302711 4.155685 11 12 13 14 15 11 C 0.000000 12 H 2.664199 0.000000 13 H 4.593158 2.491033 0.000000 14 H 1.083726 3.705825 5.557809 0.000000 15 H 2.681977 4.921831 6.007211 2.098102 0.000000 16 H 1.082707 2.443812 4.762405 1.801029 3.713236 17 S 2.325864 4.091396 5.550903 2.545689 3.050901 18 O 2.870378 4.822084 5.871090 2.775315 2.159838 19 O 3.032143 3.823245 5.116268 3.624616 4.317393 16 17 18 19 16 H 0.000000 17 S 2.796160 0.000000 18 O 3.705671 1.451842 0.000000 19 O 3.172285 1.425879 2.613083 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 -2.778609 0.149024 -0.766890 2 6 0 -1.935853 1.173637 -0.498344 3 6 0 -0.762742 0.998545 0.352379 4 6 0 -0.489678 -0.335194 0.880688 5 6 0 -1.427847 -1.401952 0.541335 6 6 0 -2.515609 -1.170979 -0.231204 7 1 0 0.058053 2.949521 -0.030219 8 1 0 -3.661649 0.279187 -1.388699 9 1 0 -2.109946 2.171815 -0.901139 10 6 0 0.129328 2.021877 0.524662 11 6 0 0.678369 -0.620574 1.546208 12 1 0 -1.214891 -2.393870 0.938799 13 1 0 -3.219635 -1.966257 -0.476615 14 1 0 1.244962 0.129482 2.085513 15 1 0 0.886602 2.042019 1.300778 16 1 0 0.909980 -1.627083 1.871095 17 16 0 2.065487 -0.279561 -0.289345 18 8 0 1.767142 1.132291 -0.449062 19 8 0 1.817182 -1.382059 -1.158813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6575328 0.8107600 0.6888777 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.250810385872 0.281613929104 -1.449212080985 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 -3.658232914751 2.217852590564 -0.941733654976 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 -1.441374244953 1.886977001463 0.665900350745 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 -0.925357402397 -0.633424737942 1.664259633479 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.698240270914 -2.649305100410 1.022975475441 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 -4.753812542133 -2.212828843034 -0.436911603742 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 0.109704583481 5.573787454085 -0.057105466333 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 -6.919512934158 0.527586283283 -2.624260108912 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.987219693487 4.104135150136 -1.702906040929 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 0.244393911522 3.820794714698 0.991467335262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 1.281930922979 -1.172715452271 2.921910271913 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 -2.295811646896 -4.523758960305 1.774072834842 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 -6.084227470048 -3.715687258723 -0.900671215770 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 2.352637010809 0.244685018173 3.941048789477 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 H15 Shell 15 S 6 bf 39 - 39 1.675434376165 3.858857506362 2.458114183121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 1.719613925610 -3.074740611145 3.535856753923 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 S17 Shell 17 SPD 6 bf 41 - 49 3.903204289772 -0.528294143075 -0.546783539099 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 O18 Shell 18 SP 6 bf 50 - 53 3.339415162610 2.139719927117 -0.848604710626 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O19 Shell 19 SP 6 bf 54 - 57 3.433976183799 -2.611712790328 -2.189838722705 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 341.0631960233 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\yts15\Desktop\Transition States\ex3\endo\endo_TS_optTS_PM6_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.540825231366E-02 A.U. after 2 cycles NFock= 1 Conv=0.61D-09 -V/T= 0.9998 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=3.02D-01 Max=4.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.74D-02 Max=8.74D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.71D-02 Max=2.46D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.80D-03 Max=6.77D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.34D-03 Max=1.18D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.81D-04 Max=3.15D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=9.91D-05 Max=9.23D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=3.75D-05 Max=3.26D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=9.28D-06 Max=1.00D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=2.41D-06 Max=2.62D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 21 RMS=6.32D-07 Max=5.57D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.27D-07 Max=9.94D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.43D-08 Max=1.51D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.31D-09 Max=4.02D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 106.48 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 -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 Alpha occ. eigenvalues -- -0.90293 -0.84632 -0.77303 -0.74640 -0.71335 Alpha occ. eigenvalues -- -0.63300 -0.61060 -0.59127 -0.56410 -0.54223 Alpha occ. eigenvalues -- -0.53458 -0.52714 -0.51715 -0.51029 -0.49622 Alpha occ. eigenvalues -- -0.47866 -0.45412 -0.43961 -0.43349 -0.42443 Alpha occ. eigenvalues -- -0.39986 -0.37827 -0.34187 -0.31061 Alpha virt. eigenvalues -- -0.03547 -0.00814 0.02267 0.03184 0.04512 Alpha virt. eigenvalues -- 0.09321 0.10419 0.14093 0.14311 0.15866 Alpha virt. eigenvalues -- 0.16929 0.18169 0.18731 0.19370 0.20681 Alpha virt. eigenvalues -- 0.20817 0.21283 0.21435 0.21470 0.22319 Alpha virt. eigenvalues -- 0.22498 0.22676 0.23313 0.28456 0.29400 Alpha virt. eigenvalues -- 0.30004 0.30519 0.33597 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16687 -1.09743 -1.08153 -1.01590 -0.98976 1 1 C 1S 0.01505 0.27695 -0.16401 0.36624 0.17676 2 1PX 0.00851 0.09260 -0.04629 0.03901 0.04929 3 1PY -0.00031 -0.00294 0.00636 -0.04770 0.13498 4 1PZ 0.00494 0.06168 -0.03270 0.03947 -0.00471 5 2 C 1S 0.02354 0.30726 -0.15144 0.14486 0.38241 6 1PX 0.01037 0.03228 0.00479 -0.13181 0.03104 7 1PY -0.00767 -0.09034 0.05328 -0.10975 0.01348 8 1PZ 0.00674 0.04647 -0.01383 -0.05438 0.01745 9 3 C 1S 0.06818 0.38384 -0.10964 -0.27892 0.29206 10 1PX 0.02353 -0.01062 0.04871 -0.16612 -0.03750 11 1PY -0.01771 -0.05940 0.03623 -0.04586 0.19155 12 1PZ 0.00482 -0.00586 0.01388 -0.08308 -0.08855 13 4 C 1S 0.09725 0.38047 -0.12672 -0.27197 -0.30998 14 1PX 0.03425 -0.03686 0.04714 -0.15041 -0.04023 15 1PY 0.00677 0.03571 0.01152 -0.08262 0.18563 16 1PZ -0.00917 -0.04393 0.02569 -0.06011 -0.06058 17 5 C 1S 0.03679 0.30300 -0.16229 0.15001 -0.36708 18 1PX 0.01454 -0.00725 0.01904 -0.15422 -0.04003 19 1PY 0.01570 0.10460 -0.04555 -0.00651 -0.01963 20 1PZ 0.00064 -0.03300 0.02463 -0.09603 -0.01962 21 6 C 1S 0.01745 0.28020 -0.16934 0.37492 -0.15796 22 1PX 0.00948 0.07614 -0.03872 0.01536 -0.08770 23 1PY 0.00541 0.07248 -0.03900 0.06648 0.07889 24 1PZ 0.00376 0.03008 -0.01485 -0.00704 -0.07869 25 7 H 1S 0.01078 0.06885 -0.00172 -0.11760 0.14625 26 8 H 1S 0.00299 0.07873 -0.04974 0.13846 0.07087 27 9 H 1S 0.00664 0.09598 -0.04539 0.03480 0.17745 28 10 C 1S 0.04406 0.20569 -0.00358 -0.33848 0.31397 29 1PX 0.00053 -0.05322 0.03963 0.04411 -0.08909 30 1PY -0.02948 -0.08543 0.00443 0.08566 -0.03168 31 1PZ -0.00117 -0.00996 0.00107 -0.01455 -0.04007 32 11 C 1S 0.09886 0.18262 -0.02663 -0.30866 -0.30688 33 1PX 0.00115 -0.08344 0.03497 0.07196 0.09603 34 1PY 0.01571 0.03645 0.01517 -0.05434 0.02752 35 1PZ -0.04586 -0.04853 0.01270 0.04140 0.04128 36 12 H 1S 0.01327 0.09189 -0.05032 0.03754 -0.16769 37 13 H 1S 0.00366 0.08044 -0.05199 0.14333 -0.06411 38 14 H 1S 0.04546 0.07305 0.00804 -0.13945 -0.09545 39 15 H 1S 0.02620 0.08192 0.01766 -0.15045 0.09582 40 16 H 1S 0.03502 0.05693 -0.01690 -0.10551 -0.14018 41 17 S 1S 0.62511 -0.05902 0.05843 0.03923 -0.00587 42 1PX 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0.05063 0.14543 0.10892 -0.12683 24 1PZ 0.09580 -0.12550 -0.13063 -0.02701 0.00519 25 7 H 1S 0.16777 0.13580 -0.17390 0.08563 -0.13451 26 8 H 1S -0.12725 0.19353 0.05821 0.12450 -0.15392 27 9 H 1S -0.12569 -0.06555 -0.24986 -0.04253 0.05752 28 10 C 1S 0.36730 0.27445 -0.15001 0.12075 -0.20912 29 1PX -0.01725 0.09133 -0.02570 0.14435 -0.10422 30 1PY -0.00271 0.05761 -0.17512 0.07430 -0.11821 31 1PZ -0.00293 0.05002 0.04926 0.02345 -0.07160 32 11 C 1S -0.33199 0.31792 -0.16510 -0.09025 0.23977 33 1PX 0.02960 0.09549 -0.07812 -0.16669 0.10616 34 1PY 0.00326 0.02338 0.14302 -0.01676 0.00500 35 1PZ 0.01045 0.05888 -0.08025 -0.02334 0.13812 36 12 H 1S 0.11608 -0.07446 -0.25268 0.02458 -0.06669 37 13 H 1S 0.15053 0.18169 0.05572 -0.11080 0.16354 38 14 H 1S -0.13516 0.20958 -0.07439 -0.10493 0.18003 39 15 H 1S 0.15465 0.19282 -0.06937 0.12474 -0.16430 40 16 H 1S -0.14841 0.15593 -0.17931 -0.06040 0.15028 41 17 S 1S -0.04024 0.03297 -0.00694 -0.41635 -0.31013 42 1PX 0.01674 -0.03053 -0.00519 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0.03909 0.03067 4 1PZ 0.20126 -0.07348 0.09186 0.05559 -0.04726 5 2 C 1S -0.00557 0.08366 0.17286 0.01086 0.01848 6 1PX -0.00723 -0.23844 -0.00776 -0.08593 0.04000 7 1PY -0.27423 0.02785 0.20118 0.05549 0.01574 8 1PZ 0.07678 -0.16295 -0.07575 0.05896 0.05472 9 3 C 1S -0.09190 -0.02706 -0.21227 -0.01082 0.06879 10 1PX -0.11646 0.17189 -0.10945 -0.11270 -0.09376 11 1PY -0.15452 -0.16601 -0.14003 0.01970 -0.13598 12 1PZ -0.02314 0.17011 -0.05928 0.21459 0.02853 13 4 C 1S -0.10236 -0.02697 0.20188 0.05863 0.02354 14 1PX -0.15140 0.08169 0.16005 -0.10874 -0.12605 15 1PY 0.05269 0.27298 -0.03030 0.07565 0.08708 16 1PZ -0.09879 -0.01191 0.05992 0.20844 -0.02675 17 5 C 1S -0.00621 0.07845 -0.18115 -0.00659 -0.00803 18 1PX -0.11177 -0.19916 -0.05140 -0.07875 0.04876 19 1PY 0.22487 -0.20048 0.18749 0.05288 -0.05405 20 1PZ -0.12767 -0.07265 -0.10219 0.08096 0.08924 21 6 C 1S -0.03726 -0.02565 0.18476 0.01429 -0.02108 22 1PX 0.25916 0.12191 -0.10276 -0.04044 -0.13823 23 1PY 0.22779 -0.24828 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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 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.621903 Mulliken charges: 1 1 C -0.209065 2 C -0.079267 3 C -0.141940 4 C 0.191570 5 C -0.243027 6 C -0.058289 7 H 0.147420 8 H 0.153603 9 H 0.143515 10 C -0.101441 11 C -0.529642 12 H 0.161785 13 H 0.142546 14 H 0.173325 15 H 0.151131 16 H 0.173592 17 S 1.191538 18 O -0.645453 19 O -0.621903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055462 2 C 0.064249 3 C -0.141940 4 C 0.191570 5 C -0.081242 6 C 0.084257 10 C 0.197110 11 C -0.182725 17 S 1.191538 18 O -0.645453 19 O -0.621903 APT charges: 1 1 C -0.388884 2 C 0.002313 3 C -0.389374 4 C 0.421826 5 C -0.377309 6 C 0.092226 7 H 0.187660 8 H 0.194633 9 H 0.161263 10 C 0.035503 11 C -0.820312 12 H 0.181020 13 H 0.172864 14 H 0.186400 15 H 0.133638 16 H 0.226162 17 S 1.084108 18 O -0.518873 19 O -0.584875 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.194251 2 C 0.163576 3 C -0.389374 4 C 0.421826 5 C -0.196289 6 C 0.265091 10 C 0.356801 11 C -0.407750 17 S 1.084108 18 O -0.518873 19 O -0.584875 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4336 Y= 1.3981 Z= 2.4959 Tot= 2.8935 N-N= 3.410631960233D+02 E-N=-6.107066066765D+02 KE=-3.438851609947D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.166866 -0.910243 2 O -1.097432 -1.073355 3 O -1.081533 -0.901451 4 O -1.015895 -1.014803 5 O -0.989763 -1.004418 6 O -0.902933 -0.910537 7 O -0.846324 -0.860952 8 O -0.773033 -0.778208 9 O -0.746398 -0.663244 10 O -0.713354 -0.678525 11 O -0.633003 -0.623532 12 O -0.610603 -0.581178 13 O -0.591269 -0.608797 14 O -0.564097 -0.457043 15 O -0.542230 -0.411867 16 O -0.534579 -0.438535 17 O -0.527143 -0.524050 18 O -0.517154 -0.439451 19 O -0.510292 -0.510856 20 O -0.496221 -0.483937 21 O -0.478660 -0.444143 22 O -0.454125 -0.442667 23 O -0.439606 -0.332762 24 O -0.433488 -0.429655 25 O -0.424429 -0.287673 26 O -0.399857 -0.381524 27 O -0.378270 -0.372096 28 O -0.341874 -0.293122 29 O -0.310615 -0.335635 30 V -0.035468 -0.293174 31 V -0.008137 -0.172476 32 V 0.022672 -0.138770 33 V 0.031837 -0.272287 34 V 0.045125 -0.197307 35 V 0.093211 -0.224254 36 V 0.104189 -0.046697 37 V 0.140926 -0.216698 38 V 0.143112 -0.210920 39 V 0.158662 -0.229719 40 V 0.169285 -0.198195 41 V 0.181686 -0.213882 42 V 0.187310 -0.207648 43 V 0.193703 -0.211950 44 V 0.206813 -0.223419 45 V 0.208166 -0.236797 46 V 0.212827 -0.253354 47 V 0.214349 -0.248321 48 V 0.214704 -0.242249 49 V 0.223193 -0.221077 50 V 0.224977 -0.220832 51 V 0.226759 -0.233533 52 V 0.233130 -0.242234 53 V 0.284562 -0.064576 54 V 0.294000 -0.120917 55 V 0.300041 -0.096026 56 V 0.305191 -0.103163 57 V 0.335969 -0.038827 Total kinetic energy from orbitals=-3.438851609947D+01 Exact polarizability: 132.274 0.510 127.161 18.898 -2.747 59.997 Approx polarizability: 99.484 5.268 124.271 19.021 1.582 50.913 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 --- -333.7813 -1.1182 -0.3892 -0.0131 0.9804 1.0873 Low frequencies --- 2.0962 63.4879 84.1410 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.2424081 16.0755419 44.7106542 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 -- -333.7813 63.4879 84.1410 Red. masses -- 7.0666 7.4405 5.2909 Frc consts -- 0.4639 0.0177 0.0221 IR Inten -- 32.7289 1.6159 0.0351 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.21 0.11 0.18 -0.06 -0.01 -0.01 2 6 0.05 -0.01 0.01 -0.16 0.09 0.15 0.06 -0.07 -0.16 3 6 0.03 -0.07 -0.04 -0.06 0.01 -0.02 0.01 -0.06 -0.08 4 6 0.00 0.00 -0.06 -0.03 -0.02 -0.10 -0.06 -0.05 -0.01 5 6 0.01 0.02 0.02 -0.03 -0.01 -0.15 -0.20 0.02 0.17 6 6 -0.01 0.02 0.01 -0.12 0.06 0.00 -0.22 0.04 0.20 7 1 0.44 -0.26 -0.40 -0.04 0.00 -0.04 0.04 -0.06 -0.05 8 1 0.00 0.04 0.04 -0.30 0.18 0.32 -0.03 -0.01 -0.04 9 1 0.05 0.00 0.02 -0.21 0.12 0.26 0.18 -0.11 -0.32 10 6 0.32 -0.17 -0.22 -0.01 -0.02 -0.07 -0.01 -0.06 -0.03 11 6 0.22 -0.01 -0.26 -0.03 -0.04 -0.10 -0.05 -0.08 -0.05 12 1 0.00 0.02 0.02 0.04 -0.05 -0.29 -0.30 0.05 0.31 13 1 0.00 0.01 0.02 -0.13 0.07 -0.01 -0.34 0.10 0.38 14 1 -0.03 -0.04 0.06 -0.07 -0.06 -0.03 0.01 -0.10 -0.09 15 1 -0.05 0.00 0.14 0.04 -0.05 -0.12 -0.09 -0.04 0.05 16 1 0.15 -0.02 -0.25 -0.03 -0.06 -0.15 -0.08 -0.09 -0.04 17 16 -0.09 0.01 0.13 0.10 0.02 0.04 0.08 0.02 0.00 18 8 -0.30 0.10 0.15 -0.08 -0.04 -0.14 0.11 0.04 0.13 19 8 -0.03 0.05 0.02 0.42 -0.14 0.16 0.17 0.14 -0.16 4 5 6 A A A Frequencies -- 115.1687 176.8003 224.0382 Red. masses -- 6.5571 8.9247 4.8689 Frc consts -- 0.0512 0.1644 0.1440 IR Inten -- 2.6435 1.3577 19.2553 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.02 -0.17 0.03 -0.04 -0.02 -0.02 0.03 0.06 2 6 0.16 0.01 -0.05 -0.11 0.05 0.09 0.02 -0.01 0.08 3 6 0.03 -0.01 0.13 -0.08 0.11 0.06 0.07 -0.07 -0.01 4 6 -0.03 -0.02 0.13 -0.03 0.15 0.10 -0.07 -0.05 0.12 5 6 -0.10 0.03 0.15 0.06 0.08 0.07 -0.04 -0.06 -0.03 6 6 0.02 0.04 -0.02 0.14 -0.03 -0.08 0.02 -0.03 -0.09 7 1 0.06 0.00 0.23 -0.01 0.03 -0.22 0.27 -0.22 -0.34 8 1 0.32 0.01 -0.36 0.04 -0.10 -0.05 -0.08 0.10 0.16 9 1 0.25 0.00 -0.11 -0.24 0.07 0.18 0.00 0.03 0.16 10 6 0.04 -0.03 0.19 -0.03 0.11 -0.09 0.20 -0.15 -0.20 11 6 -0.02 -0.08 0.06 -0.01 0.16 0.08 -0.20 -0.03 0.31 12 1 -0.25 0.06 0.29 0.09 0.10 0.12 -0.03 -0.08 -0.09 13 1 -0.01 0.08 -0.03 0.27 -0.11 -0.19 0.08 -0.03 -0.24 14 1 0.08 -0.12 0.01 0.01 0.20 0.00 -0.14 -0.01 0.19 15 1 0.02 -0.08 0.20 -0.03 0.19 -0.09 0.15 -0.06 -0.15 16 1 -0.02 -0.10 0.00 -0.04 0.19 0.19 -0.21 -0.01 0.37 17 16 -0.08 0.07 -0.10 -0.10 -0.18 0.03 -0.02 0.06 -0.01 18 8 -0.28 0.01 -0.18 -0.10 -0.16 0.18 0.05 0.06 -0.11 19 8 0.21 -0.10 0.04 0.31 0.05 -0.38 0.01 0.11 -0.06 7 8 9 A A A Frequencies -- 242.7149 295.1976 304.7568 Red. masses -- 3.9088 14.1852 9.0925 Frc consts -- 0.1357 0.7283 0.4976 IR Inten -- 0.1963 60.1941 71.0683 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.13 0.02 0.04 -0.03 0.07 -0.04 -0.02 2 6 -0.14 0.04 0.16 0.05 0.01 -0.05 0.01 -0.01 0.07 3 6 -0.10 0.02 0.11 -0.01 -0.01 0.04 0.06 0.02 0.03 4 6 -0.09 0.02 0.09 0.04 -0.04 -0.02 0.04 -0.02 -0.04 5 6 -0.15 0.05 0.16 0.02 0.00 -0.04 -0.01 -0.01 0.05 6 6 0.03 -0.03 -0.12 -0.04 0.06 0.06 0.01 -0.03 0.02 7 1 0.04 -0.09 -0.18 -0.20 0.09 0.21 -0.22 0.11 0.02 8 1 0.14 -0.07 -0.27 0.07 0.02 -0.11 0.12 -0.04 -0.09 9 1 -0.27 0.09 0.36 0.15 -0.01 -0.15 -0.04 0.00 0.11 10 6 0.02 -0.04 -0.09 -0.09 0.02 0.09 -0.04 0.09 -0.04 11 6 0.04 -0.04 -0.13 0.03 -0.01 0.03 0.08 -0.18 -0.16 12 1 -0.28 0.10 0.37 0.02 -0.03 -0.10 -0.06 0.02 0.14 13 1 0.12 -0.07 -0.25 -0.12 0.09 0.15 -0.03 -0.01 0.07 14 1 0.07 -0.08 -0.11 -0.10 0.00 0.15 0.05 -0.33 0.09 15 1 0.07 -0.01 -0.14 0.09 -0.07 -0.09 0.18 0.11 -0.26 16 1 0.05 -0.07 -0.24 0.01 0.00 0.07 0.02 -0.27 -0.36 17 16 0.12 0.01 -0.01 0.21 -0.09 0.32 -0.31 0.01 0.18 18 8 0.08 0.01 -0.03 -0.27 -0.22 -0.48 0.34 0.09 -0.25 19 8 -0.06 0.01 0.03 -0.15 0.34 -0.22 0.12 0.06 -0.02 10 11 12 A A A Frequencies -- 348.8003 420.3245 434.7446 Red. masses -- 2.7521 2.6374 2.5783 Frc consts -- 0.1973 0.2745 0.2871 IR Inten -- 15.2969 2.7086 9.3362 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 -0.04 -0.07 0.10 -0.08 0.08 0.10 2 6 0.05 -0.01 0.01 -0.03 -0.02 -0.09 0.06 -0.01 -0.05 3 6 0.05 0.01 0.03 0.01 0.13 -0.09 0.09 -0.11 -0.12 4 6 0.06 0.01 0.04 -0.06 0.15 -0.01 0.03 -0.07 0.03 5 6 0.03 0.03 -0.01 0.03 0.06 0.06 -0.10 0.02 0.13 6 6 0.02 0.02 0.01 0.07 -0.10 -0.03 0.09 0.01 -0.15 7 1 -0.29 0.05 -0.34 0.32 0.10 0.21 -0.21 0.04 0.08 8 1 0.02 0.04 0.02 -0.16 -0.09 0.26 -0.29 0.19 0.41 9 1 0.06 -0.01 -0.01 -0.10 -0.07 -0.17 0.07 0.03 0.02 10 6 -0.10 0.17 -0.16 0.11 0.02 0.09 -0.10 0.02 0.02 11 6 -0.02 -0.24 0.05 -0.11 -0.11 -0.05 0.08 0.02 -0.02 12 1 0.03 0.01 -0.04 0.12 0.10 0.12 -0.26 0.04 0.27 13 1 0.02 0.02 0.02 0.22 -0.19 -0.15 0.26 -0.05 -0.46 14 1 0.12 -0.43 0.14 0.06 -0.33 0.07 0.09 0.11 -0.14 15 1 -0.04 0.44 -0.24 0.01 -0.21 0.20 -0.11 0.07 0.03 16 1 -0.17 -0.34 -0.15 -0.32 -0.22 -0.22 0.11 0.07 0.12 17 16 0.03 0.01 -0.02 0.02 0.00 0.01 -0.01 0.00 0.01 18 8 -0.09 -0.02 0.07 -0.02 -0.01 -0.03 -0.01 -0.01 -0.01 19 8 -0.03 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 448.0679 490.1099 558.0311 Red. masses -- 2.8209 4.8934 6.7869 Frc consts -- 0.3337 0.6925 1.2452 IR Inten -- 6.1164 0.6705 1.6891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.04 0.07 -0.16 0.05 -0.14 0.22 0.12 0.12 2 6 0.09 -0.05 -0.12 -0.17 0.04 -0.10 -0.02 0.34 -0.11 3 6 -0.11 0.01 0.19 -0.15 -0.10 -0.08 -0.15 -0.04 -0.07 4 6 -0.12 0.03 0.21 0.16 0.04 0.11 -0.14 -0.07 -0.05 5 6 0.02 -0.01 -0.06 0.13 0.16 0.02 0.11 -0.30 0.15 6 6 0.00 0.01 -0.03 0.11 0.18 0.05 0.24 0.08 0.14 7 1 0.07 -0.16 -0.26 0.12 -0.15 0.09 -0.07 -0.11 -0.10 8 1 -0.09 0.07 0.10 -0.16 -0.12 -0.15 0.17 -0.14 0.13 9 1 0.36 -0.14 -0.46 -0.10 0.08 -0.02 -0.01 0.31 -0.13 10 6 -0.03 -0.02 -0.02 -0.07 -0.21 0.00 -0.12 -0.10 -0.07 11 6 0.06 0.03 -0.07 0.13 -0.12 0.13 -0.14 -0.03 -0.10 12 1 0.19 -0.09 -0.37 0.05 0.11 -0.03 0.13 -0.30 0.09 13 1 0.13 -0.04 -0.23 0.16 0.07 0.18 0.10 0.23 0.00 14 1 0.04 0.01 -0.02 0.27 -0.30 0.23 -0.14 -0.03 -0.10 15 1 -0.08 0.11 0.02 -0.14 -0.40 0.09 -0.13 -0.12 -0.07 16 1 0.17 0.00 -0.23 -0.02 -0.21 -0.01 -0.11 -0.03 -0.13 17 16 0.01 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 18 8 0.06 0.01 -0.03 0.03 0.01 -0.01 0.00 0.00 0.01 19 8 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 16 17 18 A A A Frequencies -- 702.9268 711.1040 747.8348 Red. masses -- 1.1931 2.2594 1.1284 Frc consts -- 0.3473 0.6731 0.3718 IR Inten -- 23.6229 0.2188 5.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 0.02 -0.01 -0.04 -0.01 0.00 0.01 2 6 -0.01 0.00 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.01 3 6 -0.03 0.02 0.05 0.12 -0.05 -0.17 -0.03 0.02 0.04 4 6 0.02 -0.01 -0.04 -0.12 0.04 0.20 0.03 -0.01 -0.05 5 6 -0.01 0.01 0.02 0.00 -0.01 -0.01 -0.01 0.00 0.01 6 6 0.01 0.00 -0.01 -0.04 0.01 0.05 0.00 0.00 0.01 7 1 -0.36 0.21 0.41 -0.17 0.17 0.29 0.15 -0.09 -0.18 8 1 0.05 -0.04 -0.10 0.12 -0.04 -0.18 0.06 -0.03 -0.10 9 1 0.17 -0.08 -0.27 -0.13 0.06 0.21 0.06 -0.03 -0.11 10 6 0.04 -0.04 -0.05 0.00 0.02 0.00 0.00 0.00 0.01 11 6 0.00 -0.01 0.00 0.02 -0.01 -0.06 0.01 -0.05 -0.03 12 1 0.01 0.00 0.00 0.32 -0.15 -0.53 0.05 -0.02 -0.07 13 1 0.10 -0.04 -0.13 0.04 -0.02 -0.08 0.06 -0.03 -0.09 14 1 0.03 0.01 -0.06 0.28 -0.02 -0.30 0.35 0.04 -0.49 15 1 0.46 -0.23 -0.45 0.09 -0.11 -0.08 -0.12 0.07 0.12 16 1 -0.06 0.02 0.11 -0.10 0.02 0.10 -0.35 0.08 0.59 17 16 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 18 8 -0.02 0.00 0.03 -0.01 -0.01 0.01 0.01 0.01 -0.01 19 8 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 19 20 21 A A A Frequencies -- 812.5992 821.9277 853.9909 Red. masses -- 1.2638 5.8129 2.9230 Frc consts -- 0.4917 2.3137 1.2560 IR Inten -- 41.4869 3.1833 32.7425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 0.28 -0.04 0.20 0.06 -0.01 0.03 2 6 -0.04 0.02 0.05 0.02 0.23 -0.06 0.10 -0.08 0.08 3 6 0.02 -0.01 -0.05 -0.10 -0.03 -0.05 -0.01 -0.14 0.01 4 6 0.03 -0.01 -0.05 0.10 0.05 0.06 -0.06 0.10 -0.07 5 6 -0.03 0.01 0.05 -0.10 0.17 -0.12 0.05 0.16 0.00 6 6 -0.03 0.01 0.04 -0.22 -0.26 -0.08 0.03 0.03 0.01 7 1 0.09 -0.02 -0.06 -0.02 -0.05 0.05 -0.52 -0.14 0.02 8 1 0.33 -0.13 -0.48 0.26 0.07 0.19 0.06 0.13 0.06 9 1 0.17 -0.07 -0.26 -0.10 0.16 -0.13 0.15 -0.03 0.18 10 6 -0.01 0.02 0.01 -0.11 -0.11 -0.05 -0.07 -0.13 0.01 11 6 0.00 0.00 0.03 0.14 0.00 0.09 -0.10 0.07 -0.07 12 1 0.13 -0.05 -0.20 0.01 0.23 0.01 0.17 0.18 0.00 13 1 0.27 -0.12 -0.43 -0.28 -0.16 -0.11 0.10 -0.05 0.08 14 1 -0.20 0.00 0.24 0.30 -0.15 0.12 -0.11 -0.12 0.17 15 1 -0.16 0.05 0.15 -0.13 -0.29 -0.03 -0.12 0.15 0.03 16 1 0.11 -0.02 -0.13 0.04 -0.05 0.02 -0.55 -0.02 0.03 17 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.03 0.01 18 8 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 0.13 -0.02 19 8 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.01 -0.08 -0.05 22 23 24 A A A Frequencies -- 894.0545 898.2487 948.7422 Red. masses -- 2.8876 1.9697 1.5130 Frc consts -- 1.3599 0.9364 0.8024 IR Inten -- 59.7503 43.5949 4.0238 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.07 -0.05 0.02 0.05 -0.05 0.02 0.00 2 6 -0.02 0.05 -0.11 -0.06 0.03 0.05 -0.03 0.04 -0.08 3 6 -0.04 0.06 0.05 0.03 0.00 -0.05 0.02 -0.01 0.00 4 6 0.03 -0.04 -0.01 -0.04 0.01 0.09 0.02 0.02 0.00 5 6 -0.07 -0.05 0.08 0.04 -0.08 -0.08 -0.01 -0.08 -0.02 6 6 -0.04 -0.01 0.02 0.03 -0.02 -0.07 -0.04 -0.02 0.02 7 1 -0.08 0.15 0.16 -0.01 0.13 0.15 -0.32 -0.21 -0.22 8 1 -0.26 0.00 0.33 0.15 -0.08 -0.25 0.04 -0.12 -0.15 9 1 -0.31 0.11 0.20 0.23 -0.10 -0.41 -0.16 0.09 0.12 10 6 0.05 0.06 0.00 0.01 0.05 -0.01 0.07 -0.04 0.09 11 6 0.07 -0.05 0.05 0.04 0.00 0.01 0.04 0.09 0.02 12 1 0.19 -0.19 -0.42 -0.35 0.06 0.46 -0.10 -0.04 0.11 13 1 0.02 -0.02 -0.17 -0.26 0.12 0.30 0.03 -0.02 -0.17 14 1 -0.20 0.02 0.25 0.10 -0.07 0.04 0.34 -0.27 0.13 15 1 0.01 0.10 0.04 -0.10 0.00 0.11 0.22 0.48 -0.12 16 1 0.03 0.02 0.30 -0.09 -0.01 0.10 -0.28 -0.07 -0.16 17 16 0.04 -0.04 0.03 0.02 -0.03 0.02 0.00 0.00 0.00 18 8 -0.01 0.21 -0.02 -0.01 0.12 -0.02 0.00 -0.01 0.00 19 8 -0.02 -0.13 -0.09 -0.01 -0.07 -0.05 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 958.9992 962.0452 985.2738 Red. masses -- 1.5530 1.5214 1.6856 Frc consts -- 0.8415 0.8296 0.9641 IR Inten -- 3.9149 2.9360 2.9925 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.06 -0.03 0.02 0.05 0.07 -0.03 -0.11 2 6 0.00 -0.03 0.08 0.10 -0.07 -0.06 -0.05 0.02 0.06 3 6 -0.02 0.00 0.00 -0.04 0.02 0.03 0.01 -0.01 -0.02 4 6 0.03 0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.05 -0.09 0.06 0.03 -0.05 -0.06 0.06 -0.01 -0.09 6 6 0.00 0.01 -0.02 -0.04 0.04 0.05 -0.08 0.03 0.13 7 1 0.19 0.11 0.11 0.22 0.16 0.17 -0.03 -0.01 -0.01 8 1 -0.14 0.19 0.22 0.19 0.03 -0.25 -0.27 0.09 0.41 9 1 0.23 -0.09 -0.17 -0.25 0.10 0.49 0.16 -0.07 -0.25 10 6 -0.03 0.03 -0.05 -0.04 0.03 -0.07 0.01 0.00 0.01 11 6 0.03 0.12 0.02 0.00 0.02 0.01 -0.01 -0.01 0.00 12 1 0.06 -0.16 -0.22 -0.22 0.03 0.27 -0.21 0.10 0.34 13 1 -0.13 0.11 -0.03 0.17 -0.03 -0.33 0.36 -0.16 -0.51 14 1 0.37 -0.34 0.22 0.13 -0.08 0.00 0.01 0.04 -0.08 15 1 -0.14 -0.24 0.09 -0.10 -0.36 0.03 0.00 0.05 0.01 16 1 -0.39 -0.10 -0.21 -0.10 -0.02 -0.04 0.07 0.01 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 8 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 19 8 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1037.4626 1054.7921 1106.2030 Red. masses -- 1.3557 1.2913 1.7957 Frc consts -- 0.8597 0.8465 1.2946 IR Inten -- 112.2477 6.1911 5.2011 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.10 0.11 -0.09 2 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 0.06 -0.01 3 6 0.00 0.00 0.00 0.02 -0.01 -0.04 0.02 -0.02 0.02 4 6 -0.03 0.01 0.04 0.00 0.00 0.01 0.01 0.04 0.00 5 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.03 -0.05 0.03 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.16 0.02 7 1 -0.01 0.03 0.03 0.43 -0.23 -0.41 0.05 0.02 0.02 8 1 -0.01 -0.01 0.01 0.01 0.04 0.01 -0.03 0.32 -0.11 9 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.46 0.25 0.25 10 6 0.00 0.02 0.00 -0.09 0.03 0.08 -0.01 0.01 -0.01 11 6 0.09 -0.01 -0.08 0.01 0.01 -0.02 0.00 -0.02 0.00 12 1 -0.07 0.00 0.07 0.00 0.00 -0.01 0.50 0.15 0.30 13 1 0.00 0.01 -0.04 0.00 0.00 0.00 0.07 -0.27 0.12 14 1 -0.46 -0.05 0.56 -0.05 -0.01 0.08 -0.05 0.03 0.00 15 1 -0.02 0.01 0.03 0.50 -0.29 -0.47 -0.02 -0.05 0.00 16 1 -0.39 0.06 0.52 -0.08 0.00 0.05 0.05 0.02 0.04 17 16 0.00 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 18 8 0.02 -0.07 0.00 -0.02 0.04 0.01 0.00 0.00 0.00 19 8 0.01 0.04 0.03 -0.01 -0.04 -0.03 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 1167.2177 1185.7266 1194.5102 Red. masses -- 1.3588 13.4941 1.0618 Frc consts -- 1.0907 11.1780 0.8926 IR Inten -- 6.2842 185.3999 2.8579 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 0.03 0.00 -0.03 0.01 0.01 0.01 0.00 3 6 -0.05 0.05 -0.06 0.00 0.05 0.00 -0.02 0.03 -0.02 4 6 0.02 0.08 0.00 0.01 0.01 0.01 -0.01 -0.04 0.00 5 6 0.01 -0.06 0.02 0.01 -0.01 0.00 0.02 0.00 0.01 6 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.16 -0.09 -0.07 -0.16 0.01 0.11 -0.03 -0.01 -0.01 8 1 0.13 0.54 -0.06 0.07 0.31 -0.04 0.14 0.62 -0.08 9 1 -0.27 -0.17 -0.14 -0.22 -0.11 -0.12 -0.25 -0.09 -0.15 10 6 0.00 -0.04 0.02 0.04 -0.07 -0.04 0.01 0.00 0.01 11 6 0.01 -0.05 0.01 0.00 -0.01 -0.03 0.00 0.01 0.00 12 1 0.28 0.06 0.16 0.05 0.03 0.07 -0.24 -0.12 -0.12 13 1 -0.31 0.38 -0.31 -0.06 0.08 -0.05 0.34 -0.41 0.34 14 1 -0.05 0.04 -0.02 0.01 0.01 -0.04 0.03 -0.03 0.02 15 1 0.02 0.05 -0.02 -0.21 0.15 0.18 0.01 0.04 0.00 16 1 0.18 0.03 0.09 -0.01 0.03 0.13 -0.02 -0.01 -0.01 17 16 0.00 -0.01 -0.01 0.01 0.40 0.16 0.00 -0.01 0.00 18 8 0.00 0.01 0.00 0.06 -0.34 0.05 0.00 0.00 0.00 19 8 0.00 0.02 0.01 -0.10 -0.45 -0.35 0.00 0.01 0.01 34 35 36 A A A Frequencies -- 1272.7822 1307.3465 1322.7563 Red. masses -- 1.3230 1.1621 1.1883 Frc consts -- 1.2628 1.1702 1.2250 IR Inten -- 1.4717 20.4054 25.6559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.01 -0.01 0.01 -0.05 0.02 2 6 0.00 0.03 -0.01 -0.04 0.02 -0.03 -0.03 -0.01 -0.02 3 6 0.06 -0.05 0.06 0.03 -0.04 0.03 -0.04 -0.03 -0.02 4 6 -0.04 -0.10 0.00 0.04 -0.02 0.03 -0.03 -0.06 -0.01 5 6 -0.01 0.03 -0.01 0.03 0.03 0.01 0.01 0.04 0.00 6 6 -0.01 0.03 -0.01 0.01 -0.04 0.01 0.01 0.02 0.00 7 1 0.10 0.05 0.03 0.18 0.08 0.12 0.47 0.22 0.32 8 1 -0.03 -0.08 0.00 0.03 0.19 -0.03 0.07 0.20 -0.01 9 1 -0.54 -0.19 -0.31 -0.08 0.00 -0.05 0.20 0.07 0.11 10 6 -0.01 0.03 -0.02 0.00 0.00 -0.01 -0.02 -0.02 0.00 11 6 -0.01 0.03 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 12 1 0.57 0.27 0.30 -0.07 -0.03 -0.04 0.08 0.06 0.04 13 1 0.05 -0.04 0.04 -0.14 0.15 -0.13 -0.05 0.10 -0.06 14 1 0.09 -0.11 0.05 -0.30 0.44 -0.26 0.13 -0.20 0.10 15 1 -0.01 -0.08 0.01 0.03 0.14 -0.03 0.12 0.58 -0.16 16 1 -0.07 0.00 -0.02 -0.52 -0.24 -0.34 0.14 0.08 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1359.2664 1382.5825 1446.7395 Red. masses -- 1.8927 1.9372 6.5337 Frc consts -- 2.0604 2.1818 8.0573 IR Inten -- 5.7077 10.9927 22.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.00 -0.04 0.13 -0.06 0.06 -0.16 0.08 2 6 0.09 -0.04 0.07 0.05 0.03 0.03 -0.20 0.03 -0.15 3 6 -0.08 0.04 -0.07 0.06 -0.06 0.05 0.23 -0.24 0.22 4 6 0.04 0.09 0.01 0.04 0.09 -0.01 0.11 0.36 -0.02 5 6 -0.08 -0.10 -0.02 0.05 0.02 0.03 -0.17 -0.18 -0.06 6 6 -0.04 0.06 -0.04 0.01 -0.13 0.04 0.00 0.18 -0.05 7 1 0.24 0.08 0.20 0.26 0.08 0.18 0.22 0.05 0.11 8 1 -0.08 -0.42 0.06 -0.09 -0.17 -0.01 0.15 0.39 -0.01 9 1 -0.13 -0.11 -0.05 -0.46 -0.17 -0.25 0.01 0.05 0.00 10 6 -0.04 -0.07 0.00 -0.06 -0.06 -0.02 -0.05 0.00 -0.03 11 6 0.06 -0.03 0.04 -0.07 0.00 -0.05 -0.05 -0.03 -0.03 12 1 0.20 0.04 0.12 -0.42 -0.20 -0.22 0.05 -0.02 0.04 13 1 0.25 -0.31 0.25 -0.13 0.06 -0.10 0.26 -0.20 0.23 14 1 -0.15 0.24 -0.11 0.04 -0.16 0.09 -0.06 0.04 -0.02 15 1 0.06 0.42 -0.13 0.00 0.18 -0.07 -0.02 -0.11 0.01 16 1 -0.14 -0.11 -0.10 0.23 0.15 0.15 0.23 0.12 0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1575.1647 1650.0643 1661.8086 Red. masses -- 8.4126 9.6650 9.8386 Frc consts -- 12.2979 15.5043 16.0083 IR Inten -- 116.2012 76.1971 9.7710 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.08 0.02 0.04 0.02 0.02 0.21 0.40 0.03 2 6 -0.14 -0.11 -0.05 0.04 0.00 0.02 -0.24 -0.29 -0.08 3 6 0.21 0.38 0.00 -0.35 -0.30 -0.11 -0.15 -0.17 -0.03 4 6 0.34 -0.20 0.24 0.43 -0.04 0.24 -0.08 0.02 -0.04 5 6 -0.16 0.00 -0.10 0.06 -0.05 0.06 -0.31 0.07 -0.22 6 6 0.09 -0.02 0.06 -0.13 0.04 -0.10 0.31 -0.18 0.25 7 1 -0.08 -0.16 0.05 -0.07 0.14 -0.12 -0.01 0.08 -0.06 8 1 0.07 0.08 0.01 0.00 -0.11 0.04 0.17 0.10 0.09 9 1 0.19 0.03 0.11 -0.07 -0.03 -0.03 -0.03 -0.19 0.05 10 6 -0.13 -0.25 -0.05 0.23 0.27 0.06 0.14 0.16 0.04 11 6 -0.21 0.10 -0.21 -0.32 0.07 -0.20 0.08 -0.01 0.05 12 1 0.21 0.13 0.09 0.11 -0.01 0.06 -0.05 0.15 -0.07 13 1 0.08 -0.02 0.05 -0.01 -0.10 0.02 0.18 0.03 0.11 14 1 -0.16 -0.15 0.15 -0.15 -0.15 -0.03 0.05 0.04 0.02 15 1 -0.21 0.06 0.01 0.18 -0.04 0.10 0.11 -0.02 0.07 16 1 -0.13 0.13 0.02 0.01 0.19 0.00 0.00 -0.04 0.00 17 16 0.00 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 8 -0.04 0.06 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1735.5344 2708.0603 2717.0895 Red. masses -- 9.6086 1.0961 1.0949 Frc consts -- 17.0520 4.7360 4.7625 IR Inten -- 37.1791 39.7833 50.7818 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.32 0.09 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.32 -0.29 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.09 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.37 -0.01 0.24 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.34 0.07 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.01 -0.02 0.01 -0.01 0.53 -0.29 0.00 0.00 0.00 8 1 0.08 -0.22 0.12 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.10 -0.13 0.10 0.01 -0.05 0.02 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.00 0.05 -0.04 0.07 0.00 0.00 0.00 11 6 0.02 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.08 -0.02 12 1 -0.04 -0.18 0.03 0.00 -0.01 0.00 0.01 -0.06 0.02 13 1 0.02 -0.26 0.08 0.00 0.00 0.00 0.01 0.02 0.00 14 1 0.01 -0.01 -0.01 0.00 0.01 0.00 0.44 0.52 0.42 15 1 -0.01 -0.01 0.02 -0.56 -0.06 -0.56 0.01 0.00 0.01 16 1 0.00 -0.02 0.00 0.00 0.01 0.00 -0.16 0.53 -0.20 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2744.2747 2747.3623 2756.1453 Red. masses -- 1.0702 1.0698 1.0723 Frc consts -- 4.7484 4.7575 4.7992 IR Inten -- 59.8483 53.2073 80.5745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 -0.01 -0.01 0.00 0.03 0.00 0.02 2 6 0.00 -0.04 0.01 0.01 -0.05 0.02 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.01 -0.05 0.02 6 6 0.03 0.03 0.01 -0.03 -0.03 -0.01 -0.02 -0.03 0.00 7 1 0.00 0.01 -0.01 0.00 -0.02 0.01 0.00 -0.06 0.03 8 1 0.30 -0.04 0.21 0.12 -0.02 0.08 -0.38 0.05 -0.27 9 1 -0.09 0.55 -0.22 -0.11 0.65 -0.26 -0.02 0.13 -0.05 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 12 1 -0.08 0.37 -0.15 0.07 -0.32 0.13 -0.15 0.69 -0.28 13 1 -0.37 -0.41 -0.13 0.38 0.43 0.13 0.25 0.28 0.09 14 1 0.02 0.02 0.02 -0.02 -0.02 -0.02 0.06 0.08 0.06 15 1 -0.03 0.00 -0.03 -0.04 0.00 -0.04 -0.04 0.00 -0.04 16 1 -0.01 0.03 -0.01 0.00 0.00 0.00 0.02 -0.08 0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2761.7745 2765.5183 2775.8930 Red. masses -- 1.0581 1.0733 1.0533 Frc consts -- 4.7549 4.8366 4.7822 IR Inten -- 212.2668 203.2458 125.3455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.01 -0.05 0.00 -0.03 -0.01 0.00 -0.01 2 6 0.00 0.01 0.00 -0.01 0.02 -0.01 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.01 0.00 6 6 -0.01 -0.01 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 7 1 -0.04 0.61 -0.36 0.02 -0.24 0.14 0.01 -0.15 0.09 8 1 0.22 -0.03 0.16 0.59 -0.08 0.41 0.10 -0.01 0.07 9 1 0.01 -0.07 0.03 0.05 -0.29 0.12 0.01 -0.08 0.03 10 6 -0.03 -0.05 0.00 0.01 0.02 0.00 0.01 0.01 0.00 11 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.04 -0.02 0.04 12 1 -0.04 0.17 -0.07 -0.05 0.22 -0.09 -0.03 0.15 -0.06 13 1 0.14 0.16 0.05 0.21 0.23 0.07 0.08 0.09 0.03 14 1 -0.03 -0.04 -0.03 0.10 0.13 0.09 -0.29 -0.39 -0.27 15 1 0.38 0.01 0.40 -0.15 0.00 -0.15 -0.09 0.00 -0.10 16 1 -0.02 0.08 -0.03 0.05 -0.21 0.07 -0.17 0.70 -0.23 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1088.811742225.986982619.82820 X 0.99948 0.01443 0.02897 Y -0.01347 0.99936 -0.03328 Z -0.02943 0.03287 0.99903 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07955 0.03891 0.03306 Rotational constants (GHZ): 1.65753 0.81076 0.68888 1 imaginary frequencies ignored. Zero-point vibrational energy 346559.4 (Joules/Mol) 82.82968 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 91.34 121.06 165.70 254.38 322.34 (Kelvin) 349.21 424.72 438.48 501.85 604.75 625.50 644.67 705.16 802.88 1011.35 1023.12 1075.97 1169.15 1182.57 1228.70 1286.34 1292.38 1365.03 1379.78 1384.17 1417.59 1492.68 1517.61 1591.58 1679.36 1705.99 1718.63 1831.25 1880.98 1903.15 1955.68 1989.23 2081.53 2266.31 2374.07 2390.97 2497.04 3896.29 3909.28 3948.39 3952.84 3965.47 3973.57 3978.96 3993.89 Zero-point correction= 0.131998 (Hartree/Particle) Thermal correction to Energy= 0.142191 Thermal correction to Enthalpy= 0.143135 Thermal correction to Gibbs Free Energy= 0.095968 Sum of electronic and zero-point Energies= 0.126589 Sum of electronic and thermal Energies= 0.136783 Sum of electronic and thermal Enthalpies= 0.137727 Sum of electronic and thermal Free Energies= 0.090560 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.226 38.187 99.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.230 Vibrational 87.449 32.225 27.776 Vibration 1 0.597 1.972 4.346 Vibration 2 0.601 1.960 3.792 Vibration 3 0.608 1.937 3.180 Vibration 4 0.628 1.871 2.362 Vibration 5 0.649 1.804 1.926 Vibration 6 0.659 1.775 1.783 Vibration 7 0.689 1.683 1.444 Vibration 8 0.696 1.665 1.391 Vibration 9 0.726 1.578 1.172 Vibration 10 0.783 1.426 0.891 Vibration 11 0.795 1.394 0.843 Vibration 12 0.807 1.365 0.802 Vibration 13 0.846 1.272 0.683 Vibration 14 0.914 1.122 0.528 Q Log10(Q) Ln(Q) Total Bot 0.720535D-44 -44.142345 -101.641506 Total V=0 0.373389D+17 16.572162 38.158812 Vib (Bot) 0.933083D-58 -58.030080 -133.619196 Vib (Bot) 1 0.325128D+01 0.512054 1.179048 Vib (Bot) 2 0.244599D+01 0.388455 0.894451 Vib (Bot) 3 0.177637D+01 0.249532 0.574569 Vib (Bot) 4 0.113728D+01 0.055866 0.128636 Vib (Bot) 5 0.881396D+00 -0.054829 -0.126248 Vib (Bot) 6 0.806861D+00 -0.093201 -0.214604 Vib (Bot) 7 0.645966D+00 -0.189790 -0.437008 Vib (Bot) 8 0.622347D+00 -0.205967 -0.474257 Vib (Bot) 9 0.529366D+00 -0.276244 -0.636075 Vib (Bot) 10 0.417644D+00 -0.379194 -0.873127 Vib (Bot) 11 0.399296D+00 -0.398705 -0.918051 Vib (Bot) 12 0.383326D+00 -0.416432 -0.958871 Vib (Bot) 13 0.338271D+00 -0.470735 -1.083907 Vib (Bot) 14 0.279053D+00 -0.554313 -1.276353 Vib (V=0) 0.483534D+03 2.684427 6.181122 Vib (V=0) 1 0.378950D+01 0.578582 1.332234 Vib (V=0) 2 0.299657D+01 0.476625 1.097469 Vib (V=0) 3 0.234539D+01 0.370216 0.852453 Vib (V=0) 4 0.174234D+01 0.241132 0.555226 Vib (V=0) 5 0.151334D+01 0.179937 0.414319 Vib (V=0) 6 0.144922D+01 0.161135 0.371028 Vib (V=0) 7 0.131687D+01 0.119542 0.275256 Vib (V=0) 8 0.129832D+01 0.113382 0.261072 Vib (V=0) 9 0.122817D+01 0.089258 0.205524 Vib (V=0) 10 0.115148D+01 0.061256 0.141048 Vib (V=0) 11 0.113987D+01 0.056857 0.130917 Vib (V=0) 12 0.113003D+01 0.053090 0.122245 Vib (V=0) 13 0.110368D+01 0.042842 0.098648 Vib (V=0) 14 0.107260D+01 0.030438 0.070086 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.902029D+06 5.955221 13.712402 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000506 -0.000000941 -0.000000309 2 6 -0.000001157 0.000001189 -0.000001488 3 6 0.000004155 -0.000002378 -0.000002068 4 6 -0.000001424 0.000000121 -0.000000430 5 6 -0.000000346 -0.000000138 -0.000000210 6 6 -0.000000100 0.000000422 0.000000646 7 1 0.000003704 0.000001874 -0.000002724 8 1 -0.000000355 -0.000000029 0.000000371 9 1 0.000000051 -0.000000109 0.000000190 10 6 -0.000014427 -0.000006621 0.000011882 11 6 -0.000003250 0.000002616 0.000007289 12 1 0.000000524 0.000000209 -0.000000476 13 1 0.000000075 0.000000011 -0.000000236 14 1 0.000000201 -0.000001580 0.000001014 15 1 0.000002541 -0.000000074 -0.000002078 16 1 -0.000000216 0.000001550 0.000000400 17 16 0.000004596 -0.000004423 -0.000004654 18 8 0.000003695 0.000007058 -0.000004682 19 8 0.000001226 0.000001243 -0.000002439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014427 RMS 0.000003503 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 0.000017063 RMS 0.000004625 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 --- -0.03917 0.00558 0.00703 0.00854 0.01075 Eigenvalues --- 0.01451 0.01751 0.01964 0.02274 0.02311 Eigenvalues --- 0.02665 0.02763 0.02888 0.03060 0.03299 Eigenvalues --- 0.03446 0.06440 0.07427 0.08136 0.08681 Eigenvalues --- 0.09754 0.10323 0.10870 0.10939 0.11148 Eigenvalues --- 0.11329 0.13955 0.14789 0.14970 0.16478 Eigenvalues --- 0.19686 0.24027 0.26150 0.26251 0.26429 Eigenvalues --- 0.26929 0.27280 0.27437 0.28033 0.28419 Eigenvalues --- 0.31184 0.40348 0.41842 0.44151 0.46897 Eigenvalues --- 0.49349 0.60787 0.64171 0.67697 0.70872 Eigenvalues --- 0.89984 Eigenvectors required to have negative eigenvalues: R15 D27 D21 D18 D29 1 -0.70894 0.30528 -0.29617 -0.25694 0.23902 R18 R19 A27 R9 D30 1 -0.17502 0.14847 -0.13241 0.12593 -0.11692 Angle between quadratic step and forces= 93.69 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006749 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55790 0.00000 0.00000 -0.00001 -0.00001 2.55789 R2 2.73752 0.00000 0.00000 0.00001 0.00001 2.73753 R3 2.05568 0.00000 0.00000 0.00000 0.00000 2.05568 R4 2.75834 0.00000 0.00000 0.00001 0.00001 2.75835 R5 2.06050 0.00000 0.00000 0.00000 0.00000 2.06050 R6 2.75960 -0.00001 0.00000 0.00003 0.00003 2.75963 R7 2.58601 0.00000 0.00000 -0.00003 -0.00003 2.58598 R8 2.76010 0.00000 0.00000 0.00001 0.00001 2.76011 R9 2.59704 0.00000 0.00000 -0.00003 -0.00003 2.59701 R10 2.55874 0.00000 0.00000 -0.00001 -0.00001 2.55873 R11 2.05905 0.00000 0.00000 0.00000 0.00000 2.05905 R12 2.06001 0.00000 0.00000 0.00000 0.00000 2.06001 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R15 3.97379 -0.00001 0.00000 0.00033 0.00033 3.97413 R16 2.04795 0.00000 0.00000 0.00000 0.00000 2.04794 R17 2.04602 0.00000 0.00000 0.00000 0.00000 2.04601 R18 4.08150 0.00000 0.00000 0.00003 0.00003 4.08153 R19 2.74358 0.00000 0.00000 -0.00003 -0.00003 2.74355 R20 2.69452 0.00000 0.00000 -0.00001 -0.00001 2.69451 A1 2.09827 0.00000 0.00000 0.00000 0.00000 2.09827 A2 2.12732 0.00000 0.00000 0.00000 0.00000 2.12732 A3 2.05757 0.00000 0.00000 -0.00001 -0.00001 2.05757 A4 2.12377 0.00000 0.00000 0.00000 0.00000 2.12377 A5 2.11795 0.00000 0.00000 0.00000 0.00000 2.11796 A6 2.04141 0.00000 0.00000 0.00000 0.00000 2.04141 A7 2.06087 0.00000 0.00000 -0.00001 -0.00001 2.06087 A8 2.10318 0.00001 0.00000 0.00000 0.00000 2.10318 A9 2.11243 -0.00001 0.00000 0.00001 0.00001 2.11244 A10 2.05205 0.00000 0.00000 0.00000 0.00000 2.05205 A11 2.12208 -0.00001 0.00000 0.00000 0.00000 2.12208 A12 2.10224 0.00000 0.00000 0.00001 0.00001 2.10224 A13 2.12232 0.00000 0.00000 0.00000 0.00000 2.12233 A14 2.04272 0.00000 0.00000 0.00000 0.00000 2.04271 A15 2.11814 0.00000 0.00000 0.00000 0.00000 2.11815 A16 2.10862 0.00000 0.00000 0.00000 0.00000 2.10862 A17 2.05360 0.00000 0.00000 0.00000 0.00000 2.05359 A18 2.12096 0.00000 0.00000 0.00000 0.00000 2.12096 A19 2.13292 0.00000 0.00000 0.00000 0.00000 2.13293 A20 2.16416 0.00000 0.00000 0.00000 0.00000 2.16416 A21 1.70427 -0.00002 0.00000 0.00001 0.00001 1.70428 A22 1.97860 0.00000 0.00000 0.00000 0.00000 1.97860 A23 1.74804 0.00002 0.00000 0.00014 0.00014 1.74819 A24 2.14316 0.00000 0.00000 0.00002 0.00002 2.14319 A25 2.11784 0.00000 0.00000 0.00002 0.00002 2.11786 A26 1.96301 0.00000 0.00000 0.00000 0.00000 1.96300 A27 2.27712 0.00000 0.00000 0.00003 0.00003 2.27715 A28 2.11823 -0.00002 0.00000 -0.00006 -0.00006 2.11817 A29 1.98696 -0.00001 0.00000 0.00002 0.00002 1.98698 D1 -0.02339 0.00000 0.00000 0.00003 0.00003 -0.02336 D2 3.12940 0.00000 0.00000 0.00001 0.00001 3.12942 D3 3.12589 0.00000 0.00000 0.00003 0.00003 3.12592 D4 -0.00451 0.00000 0.00000 0.00001 0.00001 -0.00449 D5 -0.00153 0.00000 0.00000 -0.00002 -0.00002 -0.00155 D6 -3.13792 0.00000 0.00000 -0.00003 -0.00003 -3.13795 D7 3.13269 0.00000 0.00000 -0.00002 -0.00002 3.13267 D8 -0.00370 0.00000 0.00000 -0.00003 -0.00003 -0.00373 D9 0.03414 0.00000 0.00000 -0.00001 -0.00001 0.03413 D10 3.05283 0.00000 0.00000 0.00001 0.00001 3.05284 D11 -3.11818 0.00000 0.00000 0.00001 0.00001 -3.11818 D12 -0.09949 0.00000 0.00000 0.00003 0.00003 -0.09946 D13 -0.02039 0.00000 0.00000 -0.00002 -0.00002 -0.02041 D14 2.99648 -0.00001 0.00000 0.00001 0.00001 2.99649 D15 -3.03840 0.00000 0.00000 -0.00005 -0.00005 -3.03844 D16 -0.02153 0.00000 0.00000 -0.00001 -0.00001 -0.02154 D17 -0.10931 0.00000 0.00000 0.00014 0.00014 -0.10917 D18 2.89213 0.00000 0.00000 0.00011 0.00011 2.89224 D19 -1.97939 -0.00001 0.00000 -0.00005 -0.00005 -1.97943 D20 2.90572 0.00000 0.00000 0.00016 0.00016 2.90588 D21 -0.37603 -0.00001 0.00000 0.00013 0.00013 -0.37590 D22 1.03564 -0.00001 0.00000 -0.00002 -0.00002 1.03562 D23 -0.00310 0.00000 0.00000 0.00004 0.00004 -0.00306 D24 3.13995 0.00000 0.00000 0.00005 0.00005 3.14000 D25 -3.02145 0.00000 0.00000 0.00000 0.00000 -3.02145 D26 0.12160 0.00000 0.00000 0.00001 0.00001 0.12161 D27 0.47132 0.00000 0.00000 -0.00013 -0.00013 0.47120 D28 -3.06051 0.00000 0.00000 -0.00002 -0.00002 -3.06052 D29 -2.79853 0.00000 0.00000 -0.00009 -0.00009 -2.79862 D30 -0.04718 0.00000 0.00000 0.00002 0.00002 -0.04716 D31 0.01474 0.00000 0.00000 -0.00002 -0.00002 0.01472 D32 -3.13227 0.00000 0.00000 0.00000 0.00000 -3.13227 D33 -3.12838 0.00000 0.00000 -0.00003 -0.00003 -3.12840 D34 0.00781 0.00000 0.00000 -0.00001 -0.00001 0.00780 D35 -0.69743 0.00000 0.00000 0.00015 0.00015 -0.69728 D36 -2.87519 0.00000 0.00000 0.00010 0.00010 -2.87509 D37 1.78172 0.00000 0.00000 -0.00017 -0.00017 1.78155 D38 2.34469 0.00000 0.00000 -0.00018 -0.00018 2.34451 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy= 8.267091D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3536 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4486 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4596 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0904 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4603 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3685 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4606 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3743 -DE/DX = 0.0 ! ! R10 R(5,6) 1.354 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0896 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(10,15) 1.0845 -DE/DX = 0.0 ! ! R15 R(10,18) 2.1028 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(11,16) 1.0827 -DE/DX = 0.0 ! ! R18 R(15,18) 2.1598 -DE/DX = 0.0 ! ! R19 R(17,18) 1.4518 -DE/DX = 0.0 ! ! R20 R(17,19) 1.4259 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2219 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.8864 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.8903 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6829 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3499 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.9643 -DE/DX = 0.0 ! ! A7 A(2,3,4) 118.0792 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.5031 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.0335 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.574 -DE/DX = 0.0 ! ! A11 A(3,4,11) 121.5859 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4494 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6002 -DE/DX = 0.0 ! ! A14 A(4,5,12) 117.039 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3607 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.8149 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.6624 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.522 -DE/DX = 0.0 ! ! A19 A(3,10,7) 122.2074 -DE/DX = 0.0 ! ! A20 A(3,10,15) 123.9972 -DE/DX = 0.0 ! ! A21 A(3,10,18) 97.6474 -DE/DX = 0.0 ! ! A22 A(7,10,15) 113.3654 -DE/DX = 0.0 ! ! A23 A(7,10,18) 100.1555 -DE/DX = 0.0 ! ! A24 A(4,11,14) 122.7943 -DE/DX = 0.0 ! ! A25 A(4,11,16) 121.3435 -DE/DX = 0.0 ! ! A26 A(14,11,16) 112.472 -DE/DX = 0.0 ! ! A27 A(18,17,19) 130.4694 -DE/DX = 0.0 ! ! A28 A(10,18,17) 121.3657 -DE/DX = 0.0 ! ! A29 A(15,18,17) 113.8442 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -1.3399 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.3017 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.1001 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.2583 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0876 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.7893 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.4897 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.2121 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.9559 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 174.9142 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -178.6588 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -5.7005 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -1.1682 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 171.6857 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -174.0874 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -1.2335 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -6.2628 -DE/DX = 0.0 ! ! D18 D(2,3,10,15) 165.7067 -DE/DX = 0.0 ! ! D19 D(2,3,10,18) -113.4104 -DE/DX = 0.0 ! ! D20 D(4,3,10,7) 166.4854 -DE/DX = 0.0 ! ! D21 D(4,3,10,15) -21.5451 -DE/DX = 0.0 ! ! D22 D(4,3,10,18) 59.3378 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) -0.1775 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.906 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) -173.1165 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) 6.967 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 27.0048 -DE/DX = 0.0 ! ! D28 D(3,4,11,16) -175.3541 -DE/DX = 0.0 ! ! D29 D(5,4,11,14) -160.3442 -DE/DX = 0.0 ! ! D30 D(5,4,11,16) -2.7031 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) 0.8443 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) -179.4656 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) -179.2427 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) 0.4474 -DE/DX = 0.0 ! ! D35 D(3,10,18,17) -39.9598 -DE/DX = 0.0 ! ! D36 D(7,10,18,17) -164.7364 -DE/DX = 0.0 ! ! D37 D(19,17,18,10) 102.0851 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 16 14:24:03 2017.