Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9252. 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 30-Nov-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ---------- ex3exoprod ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.69083 1.41613 0.00004 C -0.62026 0.74384 -0.00004 C -0.62053 -0.74361 0. C 0.69037 -1.41632 -0.00004 C 1.84874 -0.72938 -0.00002 C 1.84898 0.72883 0.00004 H 0.67552 2.50606 0.00008 H 0.67472 -2.50624 -0.00008 H 2.81596 -1.22909 -0.00004 H 2.81636 1.22822 0.00009 C -1.75082 -1.47026 0.00007 H -2.75379 -1.31712 0.36998 C -1.75011 1.47076 -0.00011 H -1.76204 2.55015 0.00005 H -2.77297 1.29121 0.29634 H -1.76302 -2.54973 -0.00008 S -2.3189 -0.6012 -0.80746 O -3.54916 -1.27212 -0.89949 O -2.2366 0.60206 -0.72969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 estimate D2E/DX2 ! ! R2 R(1,6) 1.3467 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4874 estimate D2E/DX2 ! ! R5 R(2,13) 1.3435 estimate D2E/DX2 ! ! R6 R(3,4) 1.4734 estimate D2E/DX2 ! ! R7 R(3,11) 1.3437 estimate D2E/DX2 ! ! R8 R(4,5) 1.3467 estimate D2E/DX2 ! ! R9 R(4,8) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4582 estimate D2E/DX2 ! ! R11 R(5,9) 1.0887 estimate D2E/DX2 ! ! R12 R(6,10) 1.0887 estimate D2E/DX2 ! ! R13 R(11,12) 1.0799 estimate D2E/DX2 ! ! R14 R(11,16) 1.0795 estimate D2E/DX2 ! ! R15 R(11,17) 1.3153 estimate D2E/DX2 ! ! R16 R(13,14) 1.0795 estimate D2E/DX2 ! ! R17 R(13,15) 1.08 estimate D2E/DX2 ! ! R18 R(13,19) 1.2343 estimate D2E/DX2 ! ! R19 R(17,18) 1.4043 estimate D2E/DX2 ! ! R20 R(17,19) 1.2086 estimate D2E/DX2 ! ! A1 A(2,1,6) 122.1653 estimate D2E/DX2 ! ! A2 A(2,1,7) 116.3426 estimate D2E/DX2 ! ! A3 A(6,1,7) 121.4922 estimate D2E/DX2 ! ! A4 A(1,2,3) 117.1578 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0959 estimate D2E/DX2 ! ! A6 A(3,2,13) 122.7462 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.1549 estimate D2E/DX2 ! ! A8 A(2,3,11) 122.7469 estimate D2E/DX2 ! ! A9 A(4,3,11) 120.0982 estimate D2E/DX2 ! ! A10 A(3,4,5) 122.1658 estimate D2E/DX2 ! ! A11 A(3,4,8) 116.3425 estimate D2E/DX2 ! ! A12 A(5,4,8) 121.4917 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.6784 estimate D2E/DX2 ! ! A14 A(4,5,9) 122.0083 estimate D2E/DX2 ! ! A15 A(6,5,9) 117.3133 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6778 estimate D2E/DX2 ! ! A17 A(1,6,10) 122.0085 estimate D2E/DX2 ! ! A18 A(5,6,10) 117.3137 estimate D2E/DX2 ! ! A19 A(3,11,12) 134.7938 estimate D2E/DX2 ! ! A20 A(3,11,16) 123.3843 estimate D2E/DX2 ! ! A21 A(3,11,17) 90.342 estimate D2E/DX2 ! ! A22 A(12,11,16) 97.5473 estimate D2E/DX2 ! ! A23 A(12,11,17) 73.47 estimate D2E/DX2 ! ! A24 A(16,11,17) 130.9729 estimate D2E/DX2 ! ! A25 A(2,13,14) 123.39 estimate D2E/DX2 ! ! A26 A(2,13,15) 134.953 estimate D2E/DX2 ! ! A27 A(2,13,19) 87.1739 estimate D2E/DX2 ! ! A28 A(14,13,15) 98.959 estimate D2E/DX2 ! ! A29 A(14,13,19) 134.3843 estimate D2E/DX2 ! ! A30 A(15,13,19) 70.85 estimate D2E/DX2 ! ! A31 A(11,17,18) 95.9083 estimate D2E/DX2 ! ! A32 A(11,17,19) 126.0778 estimate D2E/DX2 ! ! A33 A(18,17,19) 122.6515 estimate D2E/DX2 ! ! A34 A(13,19,17) 139.957 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0048 estimate D2E/DX2 ! ! D2 D(6,1,2,13) -179.9963 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9962 estimate D2E/DX2 ! ! D4 D(7,1,2,13) 0.0028 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0005 estimate D2E/DX2 ! ! D6 D(2,1,6,10) 179.9991 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9994 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0002 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0066 estimate D2E/DX2 ! ! D10 D(1,2,3,11) 179.9933 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 179.9945 estimate D2E/DX2 ! ! D12 D(13,2,3,11) -0.0056 estimate D2E/DX2 ! ! D13 D(1,2,13,14) -0.0108 estimate D2E/DX2 ! ! D14 D(1,2,13,15) -157.172 estimate D2E/DX2 ! ! D15 D(1,2,13,19) 143.7178 estimate D2E/DX2 ! ! D16 D(3,2,13,14) 179.9881 estimate D2E/DX2 ! ! D17 D(3,2,13,15) 22.8268 estimate D2E/DX2 ! ! D18 D(3,2,13,19) -36.2833 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 0.0044 estimate D2E/DX2 ! ! D20 D(2,3,4,8) -179.9961 estimate D2E/DX2 ! ! D21 D(11,3,4,5) -179.9955 estimate D2E/DX2 ! ! D22 D(11,3,4,8) 0.004 estimate D2E/DX2 ! ! D23 D(2,3,11,12) -28.8575 estimate D2E/DX2 ! ! D24 D(2,3,11,16) 179.9887 estimate D2E/DX2 ! ! D25 D(2,3,11,17) 37.876 estimate D2E/DX2 ! ! D26 D(4,3,11,12) 151.1424 estimate D2E/DX2 ! ! D27 D(4,3,11,16) -0.0114 estimate D2E/DX2 ! ! D28 D(4,3,11,17) -142.1241 estimate D2E/DX2 ! ! D29 D(3,4,5,6) -0.0001 estimate D2E/DX2 ! ! D30 D(3,4,5,9) 179.9994 estimate D2E/DX2 ! ! D31 D(8,4,5,6) -179.9995 estimate D2E/DX2 ! ! D32 D(8,4,5,9) -0.0001 estimate D2E/DX2 ! ! D33 D(4,5,6,1) -0.0021 estimate D2E/DX2 ! ! D34 D(4,5,6,10) 179.9983 estimate D2E/DX2 ! ! D35 D(9,5,6,1) 179.9985 estimate D2E/DX2 ! ! D36 D(9,5,6,10) -0.0011 estimate D2E/DX2 ! ! D37 D(3,11,17,18) 179.5602 estimate D2E/DX2 ! ! D38 D(3,11,17,19) -42.1501 estimate D2E/DX2 ! ! D39 D(12,11,17,18) -43.2868 estimate D2E/DX2 ! ! D40 D(12,11,17,19) 95.0029 estimate D2E/DX2 ! ! D41 D(16,11,17,18) 42.3384 estimate D2E/DX2 ! ! D42 D(16,11,17,19) -179.3719 estimate D2E/DX2 ! ! D43 D(2,13,19,17) 46.3341 estimate D2E/DX2 ! ! D44 D(14,13,19,17) -177.3895 estimate D2E/DX2 ! ! D45 D(15,13,19,17) -93.659 estimate D2E/DX2 ! ! D46 D(11,17,19,13) -3.6327 estimate D2E/DX2 ! ! D47 D(18,17,19,13) 124.5493 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 111 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690832 1.416133 0.000040 2 6 0 -0.620263 0.743840 -0.000037 3 6 0 -0.620531 -0.743609 -0.000001 4 6 0 0.690372 -1.416316 -0.000042 5 6 0 1.848736 -0.729378 -0.000021 6 6 0 1.848976 0.728826 0.000043 7 1 0 0.675519 2.506062 0.000078 8 1 0 0.674721 -2.506239 -0.000081 9 1 0 2.815960 -1.229086 -0.000041 10 1 0 2.816361 1.228222 0.000086 11 6 0 -1.750815 -1.470257 0.000068 12 1 0 -2.753788 -1.317118 0.369984 13 6 0 -1.750105 1.470762 -0.000113 14 1 0 -1.762038 2.550152 0.000048 15 1 0 -2.772971 1.291215 0.296344 16 1 0 -1.763019 -2.549727 -0.000083 17 16 0 -2.318905 -0.601203 -0.807465 18 8 0 -3.549158 -1.272123 -0.899487 19 8 0 -2.236601 0.602057 -0.729687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473414 0.000000 3 C 2.526689 1.487449 0.000000 4 C 2.832449 2.526665 1.473432 0.000000 5 C 2.438024 2.875122 2.469308 1.346733 0.000000 6 C 1.346733 2.469285 2.875157 2.438031 1.458204 7 H 1.090037 2.187345 3.498586 3.922406 3.441585 8 H 3.922405 3.498571 2.187360 1.090035 2.129682 9 H 3.393133 3.962331 3.470614 2.133818 1.088683 10 H 2.133819 3.470592 3.962366 3.393142 2.183689 11 C 3.780594 2.486036 1.343711 2.441783 3.675006 12 H 4.412814 2.989380 2.239774 3.465401 4.654629 13 C 2.441548 1.343487 2.485835 3.780363 4.218089 14 H 2.702327 2.136917 3.485958 4.663388 4.877807 15 H 3.478697 2.240895 2.976798 4.406054 5.052801 16 H 4.663628 3.486183 2.137134 2.702545 4.044557 17 S 3.712173 2.312243 1.885935 3.220572 4.247072 18 O 5.100332 3.667634 3.108900 4.336290 5.499170 19 O 3.124913 1.779055 2.225969 3.629515 4.358337 6 7 8 9 10 6 C 0.000000 7 H 2.129688 0.000000 8 H 3.441587 5.012301 0.000000 9 H 2.183684 4.304976 2.493196 0.000000 10 H 1.088683 2.493207 4.304976 2.457308 0.000000 11 C 4.218348 4.658134 2.637515 4.573139 5.304798 12 H 5.050563 5.149144 3.647689 5.582720 6.135319 13 C 3.674759 2.637328 4.657931 5.304539 4.572903 14 H 4.044336 2.437956 5.612921 5.936388 4.765421 15 H 4.665455 3.668202 5.137616 6.138070 5.597532 16 H 4.878055 5.613152 2.438128 4.765621 5.936634 17 S 4.448851 4.390193 3.639069 5.235743 5.510888 18 O 5.826903 5.738623 4.491450 6.428498 6.897883 19 O 4.152170 3.555029 4.320836 5.423452 5.143644 11 12 13 14 15 11 C 0.000000 12 H 1.079928 0.000000 13 C 2.941019 2.986072 0.000000 14 H 4.020425 4.009513 1.079456 0.000000 15 H 2.959444 2.609442 1.079990 1.641554 0.000000 16 H 1.079539 1.624161 4.020510 5.099879 3.982550 17 S 1.315329 1.445006 2.295298 3.300488 2.237368 18 O 2.020518 1.498731 3.401306 4.314249 2.933117 19 O 2.250114 2.271561 1.234344 2.133728 1.347357 16 17 18 19 16 H 0.000000 17 S 2.181197 0.000000 18 O 2.373076 1.404323 0.000000 19 O 3.269609 1.208577 2.294382 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 1.940927 1.232272 -0.023518 2 6 0 0.540717 0.832565 0.201412 3 6 0 0.250843 -0.625439 0.253401 4 6 0 1.388966 -1.544117 0.075324 5 6 0 2.644156 -1.099847 -0.126694 6 6 0 2.928324 0.329495 -0.177559 7 1 0 2.138327 2.303693 -0.059165 8 1 0 1.161590 -2.609408 0.115730 9 1 0 3.483244 -1.780973 -0.257956 10 1 0 3.962112 0.627699 -0.343653 11 6 0 -0.984880 -1.114187 0.452577 12 1 0 -1.867767 -0.764285 0.966702 13 6 0 -0.411579 1.768576 0.349647 14 1 0 -0.212939 2.828998 0.313970 15 1 0 -1.390077 1.796016 0.805900 16 1 0 -1.206902 -2.169914 0.491978 17 16 0 -1.492902 -0.153067 -0.287863 18 8 0 -2.829070 -0.567772 -0.166203 19 8 0 -1.166680 1.010439 -0.265702 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5931568 0.9237564 0.7040937 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.667820288945 2.328657111887 -0.044443017157 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 1.021806721851 1.573318921194 0.380612824909 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 0.474025447771 -1.181909024547 0.478857769068 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 2.624764535884 -2.917957900507 0.142342648949 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 4.996731614106 -2.078410339925 -0.239416657776 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.533730845940 0.622655796970 -0.335538098284 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 4.040852360317 4.353348704671 -0.111806585165 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 2.195086339576 -4.931065918296 0.218698702231 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 6.582377301511 -3.365551895785 -0.487466706091 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.487306687802 1.186179894972 -0.649410041061 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 C11 Shell 11 SP 6 bf 29 - 32 -1.861154172587 -2.105508745104 0.855246997559 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 33 - 33 -3.529568588785 -1.444288842168 1.826802346959 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 C13 Shell 13 SP 6 bf 34 - 37 -0.777771414751 3.342124366378 0.660737539405 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 H14 Shell 14 S 6 bf 38 - 38 -0.402396859016 5.346031329689 0.593316709768 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 -2.626864975969 3.393979116476 1.522930218606 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 -2.280713357417 -4.100542877515 0.929703332949 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 -2.821176560958 -0.289254649805 -0.543981402932 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 -5.346166807651 -1.072932652422 -0.314078302487 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 -2.204705334305 1.909453123266 -0.502104893929 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 362.7001629217 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.783981633267 A.U. after 24 cycles NFock= 23 Conv=0.66D-08 -V/T= 1.0219 ********************************************************************** 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 -- -1.51120 -1.32109 -1.13065 -1.05901 -1.03740 Alpha occ. eigenvalues -- -0.95344 -0.89286 -0.81753 -0.77525 -0.74917 Alpha occ. eigenvalues -- -0.71462 -0.66708 -0.63996 -0.62671 -0.58132 Alpha occ. eigenvalues -- -0.56305 -0.52790 -0.52671 -0.51219 -0.48479 Alpha occ. eigenvalues -- -0.47003 -0.44035 -0.43004 -0.42128 -0.39685 Alpha occ. eigenvalues -- -0.38987 -0.35491 -0.32135 -0.25516 Alpha virt. eigenvalues -- -0.00084 0.01945 0.04542 0.07298 0.09323 Alpha virt. eigenvalues -- 0.10889 0.13278 0.13865 0.14128 0.15632 Alpha virt. eigenvalues -- 0.16344 0.16469 0.17936 0.18226 0.18899 Alpha virt. eigenvalues -- 0.20346 0.20799 0.21357 0.21952 0.22334 Alpha virt. eigenvalues -- 0.22839 0.23359 0.23581 0.40587 0.41026 Alpha virt. eigenvalues -- 0.41474 0.43762 0.46804 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.51120 -1.32109 -1.13065 -1.05901 -1.03740 1 1 C 1S 0.00459 0.01447 0.18649 -0.10003 0.36233 2 1PX -0.01675 -0.01761 -0.06417 -0.06856 0.04818 3 1PY -0.00340 0.00486 -0.05095 0.08962 -0.10041 4 1PZ -0.00042 -0.00007 0.00907 0.01251 -0.00574 5 2 C 1S 0.14481 0.08770 0.37295 0.07441 0.14428 6 1PX -0.12198 -0.06792 -0.04456 -0.12471 0.12431 7 1PY -0.02206 0.06737 -0.02274 0.17663 0.06810 8 1PZ -0.01012 -0.01250 0.00158 0.03247 -0.00904 9 3 C 1S 0.16713 -0.12191 0.37748 -0.19079 -0.10592 10 1PX -0.11480 0.10511 -0.03058 -0.06011 0.18178 11 1PY 0.05267 0.05762 0.03775 0.03729 0.03505 12 1PZ -0.01172 -0.00333 -0.00638 0.03631 -0.00851 13 4 C 1S 0.01192 -0.02718 0.19526 -0.25849 0.18116 14 1PX -0.02040 0.02853 -0.04115 -0.02968 0.13874 15 1PY 0.01063 -0.00322 0.07123 -0.06526 0.06039 16 1PZ 0.00003 -0.00270 0.00364 0.00994 -0.01914 17 5 C 1S -0.00194 -0.00034 0.12356 -0.25125 0.34723 18 1PX -0.00281 0.00364 -0.05964 0.07054 -0.04625 19 1PY 0.00136 0.00029 0.02797 -0.03492 0.08783 20 1PZ 0.00002 -0.00034 0.00895 -0.00984 0.00743 21 6 C 1S -0.00255 -0.00043 0.12239 -0.21298 0.41236 22 1PX -0.00224 -0.00120 -0.06366 0.05310 -0.10198 23 1PY -0.00090 0.00061 -0.00432 0.03986 -0.01229 24 1PZ -0.00017 -0.00035 0.00983 -0.00791 0.01644 25 7 H 1S 0.00173 0.00857 0.06128 -0.00803 0.12618 26 8 H 1S 0.00568 -0.01664 0.06555 -0.08555 0.04156 27 9 H 1S -0.00134 0.00034 0.03003 -0.08039 0.11741 28 10 H 1S -0.00144 -0.00028 0.02996 -0.06870 0.14233 29 11 C 1S 0.26444 -0.39056 0.23617 0.02510 -0.17935 30 1PX -0.02868 0.09925 0.15676 -0.13766 -0.12128 31 1PY 0.14061 -0.07817 0.03845 -0.02462 -0.03644 32 1PZ -0.05326 0.06079 -0.02111 0.04378 0.02779 33 12 H 1S 0.15948 -0.23807 0.01233 0.10343 0.02071 34 13 C 1S 0.19678 0.24332 0.25567 0.42124 0.13193 35 1PX -0.08984 -0.09993 0.10575 -0.05646 0.00318 36 1PY -0.16027 -0.10543 -0.07431 -0.01077 0.01054 37 1PZ -0.05818 -0.08669 -0.00862 -0.01127 -0.00852 38 14 H 1S 0.02770 0.05853 0.08643 0.16846 0.06674 39 15 H 1S 0.12446 0.12324 0.04949 0.21087 0.07259 40 16 H 1S 0.05894 -0.13482 0.07236 0.03054 -0.04613 41 17 S 1S 0.51113 -0.31802 -0.15801 -0.07901 0.04008 42 1PX 0.10265 0.12140 0.26275 -0.18086 -0.27501 43 1PY 0.14987 0.33045 -0.19195 -0.18403 0.01051 44 1PZ 0.13536 -0.12450 0.06770 0.10002 -0.01136 45 1D 0 -0.05294 -0.01087 0.04361 0.02479 -0.01690 46 1D+1 0.01232 -0.00081 0.02175 -0.00470 -0.01853 47 1D-1 -0.00737 0.03965 -0.00180 0.01228 0.01127 48 1D+2 -0.05223 -0.04665 0.04255 0.06563 0.03209 49 1D-2 0.04352 0.02560 -0.03969 -0.00043 0.02969 50 18 O 1S 0.09237 -0.28121 -0.26213 0.28138 0.39700 51 1PX 0.11270 -0.19992 -0.11023 0.09115 0.12602 52 1PY 0.03144 -0.00401 -0.07797 -0.00658 0.05694 53 1PZ 0.02402 -0.03291 0.02322 0.03265 -0.00946 54 19 O 1S 0.56851 0.44904 -0.25618 -0.12398 0.02854 55 1PX 0.03390 0.10033 0.27225 0.16442 -0.04419 56 1PY -0.16080 0.13104 0.14391 0.34826 0.10331 57 1PZ 0.10433 0.06067 0.09733 0.20860 0.03679 6 7 8 9 10 O O O O O Eigenvalues -- -0.95344 -0.89286 -0.81753 -0.77525 -0.74917 1 1 C 1S -0.39031 0.10655 -0.29051 -0.21263 -0.03053 2 1PX 0.02625 0.25703 -0.05093 0.16336 -0.00710 3 1PY 0.00317 -0.04312 -0.03576 -0.15877 -0.06156 4 1PZ -0.00233 -0.03852 0.00505 -0.03350 0.03837 5 2 C 1S -0.28277 -0.33889 0.08902 -0.05205 0.02871 6 1PX -0.09775 0.02878 -0.19629 -0.15590 0.05648 7 1PY -0.04995 0.03654 0.04678 -0.26905 -0.15633 8 1PZ 0.02451 0.00732 0.01753 -0.00782 0.14143 9 3 C 1S 0.08136 -0.18142 -0.23258 0.29760 0.13579 10 1PX 0.07588 -0.16844 -0.09905 -0.03253 0.06727 11 1PY -0.20237 -0.10943 0.22965 0.07131 0.11926 12 1PZ 0.00891 0.04584 -0.01181 -0.01125 0.06496 13 4 C 1S 0.45215 -0.22718 -0.18723 -0.16794 -0.01432 14 1PX 0.07811 0.02910 0.28849 -0.16422 -0.01888 15 1PY -0.01644 -0.02625 0.00505 0.13514 0.09082 16 1PZ -0.01045 -0.00070 -0.05081 0.02239 0.02230 17 5 C 1S 0.33400 0.05434 0.38810 -0.07732 -0.03364 18 1PX -0.12314 0.14511 0.15304 0.11819 -0.03204 19 1PY -0.12718 0.14415 0.00249 0.20808 0.04115 20 1PZ 0.02046 -0.02280 -0.02639 -0.02071 0.01266 21 6 C 1S -0.13979 0.39874 0.06494 0.24700 -0.01533 22 1PX 0.06327 0.04284 0.11990 0.10026 -0.03206 23 1PY -0.19036 0.04888 -0.27030 -0.04497 -0.01348 24 1PZ -0.00878 -0.00654 -0.01936 -0.01880 0.01825 25 7 H 1S -0.17356 0.05187 -0.15740 -0.17378 -0.04895 26 8 H 1S 0.20873 -0.09090 -0.12657 -0.13464 -0.06137 27 9 H 1S 0.14403 0.03892 0.24347 -0.05513 -0.04584 28 10 H 1S -0.05871 0.21110 0.05536 0.16256 -0.02946 29 11 C 1S 0.08804 0.25808 -0.09477 -0.08868 -0.16287 30 1PX 0.03493 -0.09104 -0.15975 0.25399 0.07126 31 1PY -0.07887 -0.04080 0.14778 0.06522 0.24936 32 1PZ 0.02518 0.04639 -0.01937 -0.05047 0.06717 33 12 H 1S 0.03567 0.13116 0.02299 -0.13906 -0.01545 34 13 C 1S 0.05874 -0.00964 0.05151 -0.11547 0.06381 35 1PX -0.22768 -0.22978 0.17135 -0.16014 -0.12358 36 1PY 0.04327 0.08467 -0.09846 -0.15779 0.12448 37 1PZ -0.00690 0.01064 0.02775 -0.06981 0.34679 38 14 H 1S 0.01905 0.01228 -0.01526 -0.15761 0.07314 39 15 H 1S 0.13107 0.11607 -0.07715 -0.02596 0.26270 40 16 H 1S 0.07582 0.13310 -0.10691 -0.09730 -0.20903 41 17 S 1S -0.08752 -0.07118 0.08508 -0.08864 0.05802 42 1PX -0.06021 0.10213 0.09596 -0.02442 -0.06016 43 1PY -0.05485 -0.07283 -0.02245 -0.05451 0.15492 44 1PZ 0.04674 0.12994 0.03193 -0.05387 0.20418 45 1D 0 0.00553 0.03407 0.01828 -0.02429 0.02640 46 1D+1 0.00035 0.00801 0.00128 0.01565 0.02187 47 1D-1 0.00960 -0.00906 -0.00230 0.02385 0.07330 48 1D+2 0.00080 -0.05652 0.01753 0.08523 -0.00145 49 1D-2 -0.01810 -0.04699 0.03029 0.01718 -0.06153 50 18 O 1S 0.05646 -0.32792 -0.12088 0.37043 -0.13531 51 1PX -0.00127 -0.05566 0.02407 -0.03480 -0.00999 52 1PY -0.01189 -0.07183 -0.01763 0.02258 0.12496 53 1PZ 0.01758 0.07577 0.01955 -0.07357 0.05171 54 19 O 1S 0.07782 0.07597 -0.16194 0.01044 -0.22202 55 1PX -0.02906 -0.07705 0.19283 0.17925 -0.37732 56 1PY 0.22653 0.16733 -0.19662 0.12057 -0.14016 57 1PZ 0.11211 0.12249 0.01863 0.04444 0.42067 11 12 13 14 15 O O O O O Eigenvalues -- -0.71462 -0.66708 -0.63996 -0.62671 -0.58132 1 1 C 1S -0.06352 0.08450 -0.08929 0.22406 -0.03279 2 1PX 0.09149 0.27871 -0.05703 -0.10060 0.08099 3 1PY 0.09630 0.16273 0.06708 0.23723 0.07257 4 1PZ -0.01970 -0.04937 0.05233 0.02063 -0.02319 5 2 C 1S -0.12758 -0.15292 0.13181 -0.02380 -0.06525 6 1PX -0.10359 -0.21274 -0.07853 0.14460 -0.03857 7 1PY 0.16286 0.08553 0.14329 -0.00215 -0.06988 8 1PZ 0.00196 0.02137 0.14407 -0.00842 -0.02989 9 3 C 1S 0.05332 -0.13128 0.05519 0.06940 0.10224 10 1PX -0.15738 -0.06732 -0.02075 -0.31579 -0.01221 11 1PY -0.17269 -0.06384 -0.12213 0.01177 0.07416 12 1PZ -0.06959 -0.01133 0.18736 0.06884 0.12281 13 4 C 1S 0.00813 0.21766 -0.01054 -0.18007 0.05393 14 1PX -0.08151 0.01919 -0.14805 0.15727 0.02655 15 1PY -0.07196 -0.27110 -0.10060 -0.06056 0.00248 16 1PZ -0.01207 -0.00952 0.08315 -0.01792 0.04015 17 5 C 1S 0.01052 -0.11376 -0.00466 0.22533 -0.02346 18 1PX 0.09754 -0.09005 0.19637 0.21421 -0.03967 19 1PY 0.01104 -0.18670 0.03066 -0.24176 -0.05897 20 1PZ -0.02411 0.01260 -0.00393 -0.02992 0.02695 21 6 C 1S 0.10877 0.06188 0.09069 -0.19660 0.00991 22 1PX 0.14266 0.09444 0.22531 -0.04966 0.08772 23 1PY 0.00301 0.28676 -0.06543 -0.02535 0.07564 24 1PZ -0.02557 -0.01815 -0.01302 0.01152 -0.01404 25 7 H 1S 0.04567 0.16489 -0.00804 0.24758 0.04756 26 8 H 1S 0.05568 0.26529 0.09078 -0.07724 0.01387 27 9 H 1S 0.04877 -0.02683 0.08389 0.31710 -0.00940 28 10 H 1S 0.13658 0.13644 0.17471 -0.13253 0.07739 29 11 C 1S -0.03680 -0.14177 0.12066 0.08505 -0.02280 30 1PX 0.26441 0.01823 0.14233 0.31628 -0.01824 31 1PY 0.04275 0.16127 -0.30683 0.11907 0.43475 32 1PZ -0.24950 -0.03621 0.33791 -0.02542 0.34321 33 12 H 1S -0.23728 -0.04697 0.08760 -0.10827 0.24301 34 13 C 1S 0.29981 -0.04380 0.03614 -0.13807 0.02552 35 1PX 0.11437 0.01599 0.26915 -0.12563 0.07386 36 1PY 0.34330 -0.24095 -0.07568 -0.04456 0.25915 37 1PZ 0.07220 0.05072 0.15205 -0.01976 -0.18976 38 14 H 1S 0.34447 -0.15701 0.00287 -0.10459 0.19208 39 15 H 1S 0.10598 -0.04635 -0.05833 0.01295 -0.10218 40 16 H 1S -0.07197 -0.15347 0.23330 -0.06355 -0.25837 41 17 S 1S 0.21807 0.02115 -0.18961 -0.08140 -0.10452 42 1PX 0.03655 0.06377 -0.08334 0.02371 0.03079 43 1PY 0.01603 -0.01944 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1PZ 0.00000 1.29944 38 14 H 1S 0.00000 0.00000 0.79792 39 15 H 1S 0.00000 0.00000 0.00000 0.75742 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.69960 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.57999 42 1PX 0.00000 0.69561 43 1PY 0.00000 0.00000 0.75238 44 1PZ 0.00000 0.00000 0.00000 0.71760 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.09894 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.05041 47 1D-1 0.00000 0.08446 48 1D+2 0.00000 0.00000 0.12875 49 1D-2 0.00000 0.00000 0.00000 0.16363 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.84819 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.57966 52 1PY 0.00000 1.79998 53 1PZ 0.00000 0.00000 1.75823 54 19 O 1S 0.00000 0.00000 0.00000 1.73001 55 1PX 0.00000 0.00000 0.00000 0.00000 1.61802 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.35954 57 1PZ 0.00000 1.60617 Gross orbital populations: 1 1 1 C 1S 1.11054 2 1PX 0.98553 3 1PY 1.07222 4 1PZ 1.07162 5 2 C 1S 1.08964 6 1PX 0.93012 7 1PY 0.90051 8 1PZ 0.93562 9 3 C 1S 1.05600 10 1PX 0.95375 11 1PY 0.97857 12 1PZ 1.24126 13 4 C 1S 1.10266 14 1PX 0.95069 15 1PY 1.03001 16 1PZ 0.94716 17 5 C 1S 1.10308 18 1PX 1.03894 19 1PY 1.01734 20 1PZ 1.09259 21 6 C 1S 1.10539 22 1PX 1.04279 23 1PY 0.97055 24 1PZ 0.95379 25 7 H 1S 0.84757 26 8 H 1S 0.86759 27 9 H 1S 0.84885 28 10 H 1S 0.86309 29 11 C 1S 1.06092 30 1PX 1.16355 31 1PY 1.29121 32 1PZ 1.42913 33 12 H 1S 0.62621 34 13 C 1S 1.03462 35 1PX 1.04524 36 1PY 1.11570 37 1PZ 1.29944 38 14 H 1S 0.79792 39 15 H 1S 0.75742 40 16 H 1S 0.69960 41 17 S 1S 1.57999 42 1PX 0.69561 43 1PY 0.75238 44 1PZ 0.71760 45 1D 0 0.09894 46 1D+1 0.05041 47 1D-1 0.08446 48 1D+2 0.12875 49 1D-2 0.16363 50 18 O 1S 1.84819 51 1PX 1.57966 52 1PY 1.79998 53 1PZ 1.75823 54 19 O 1S 1.73001 55 1PX 1.61802 56 1PY 1.35954 57 1PZ 1.60617 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.239904 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.855886 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.229590 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.030520 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.251945 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.072519 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.847572 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867594 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848847 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863086 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.944812 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.626210 13 C 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 H 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 C 4.495012 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.797919 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.757421 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.699599 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.271766 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.986052 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.313745 Mulliken charges: 1 1 C -0.239904 2 C 0.144114 3 C -0.229590 4 C -0.030520 5 C -0.251945 6 C -0.072519 7 H 0.152428 8 H 0.132406 9 H 0.151153 10 H 0.136914 11 C -0.944812 12 H 0.373790 13 C -0.495012 14 H 0.202081 15 H 0.242579 16 H 0.300401 17 S 1.728234 18 O -0.986052 19 O -0.313745 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.087476 2 C 0.144114 3 C -0.229590 4 C 0.101886 5 C -0.100791 6 C 0.064395 11 C -0.270621 13 C -0.050352 17 S 1.728234 18 O -0.986052 19 O -0.313745 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6655 Y= 0.9117 Z= 0.2411 Tot= 1.9140 N-N= 3.627001629217D+02 E-N=-6.489372729065D+02 KE=-3.575153529355D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.511200 -1.289644 2 O -1.321086 -1.158089 3 O -1.130655 -1.038035 4 O -1.059010 -0.959669 5 O -1.037402 -0.997302 6 O -0.953443 -0.941051 7 O -0.892860 -0.854400 8 O -0.817532 -0.786787 9 O -0.775250 -0.735765 10 O -0.749172 -0.623692 11 O -0.714624 -0.667492 12 O -0.667081 -0.609840 13 O -0.639956 -0.561876 14 O -0.626713 -0.615199 15 O -0.581323 -0.508282 16 O -0.563050 -0.515638 17 O -0.527897 -0.517489 18 O -0.526712 -0.496463 19 O -0.512186 -0.420676 20 O -0.484788 -0.438699 21 O -0.470034 -0.436615 22 O -0.440348 -0.417953 23 O -0.430039 -0.379580 24 O -0.421275 -0.346022 25 O -0.396846 -0.277119 26 O -0.389869 -0.319817 27 O -0.354909 -0.383317 28 O -0.321353 -0.341037 29 O -0.255164 -0.238221 30 V -0.000838 -0.278755 31 V 0.019450 -0.279516 32 V 0.045423 -0.107887 33 V 0.072975 -0.161099 34 V 0.093233 -0.227789 35 V 0.108895 -0.170815 36 V 0.132784 -0.205357 37 V 0.138652 -0.220514 38 V 0.141285 -0.196128 39 V 0.156321 -0.086858 40 V 0.163438 -0.197294 41 V 0.164688 -0.213747 42 V 0.179358 -0.208628 43 V 0.182261 -0.196851 44 V 0.188991 -0.183067 45 V 0.203465 -0.204240 46 V 0.207986 -0.236620 47 V 0.213573 -0.228576 48 V 0.219518 -0.244380 49 V 0.223339 -0.225505 50 V 0.228386 -0.226077 51 V 0.233585 -0.216760 52 V 0.235813 -0.204176 53 V 0.405873 -0.105308 54 V 0.410262 -0.122886 55 V 0.414743 -0.093996 56 V 0.437620 -0.061036 57 V 0.468040 -0.012372 Total kinetic energy from orbitals=-3.575153529355D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.034984371 -0.002164501 -0.000960481 2 6 0.248632076 -0.053286715 0.078316431 3 6 0.287814683 0.072570556 0.090633690 4 6 -0.044728889 0.005286200 0.000654330 5 6 0.020031297 0.032965105 -0.001027358 6 6 0.015524093 -0.033014701 -0.000721454 7 1 -0.000117206 -0.000921334 0.000169006 8 1 -0.000246089 0.000413825 0.000547975 9 1 -0.000964836 0.000387069 0.000036001 10 1 -0.000040146 -0.000037941 0.000181386 11 6 0.216671050 -0.373067736 0.263754818 12 1 -0.073143217 -0.058147041 0.180195015 13 6 0.050101732 0.299534587 0.183378399 14 1 0.005988543 0.015546536 -0.013166944 15 1 -0.070244981 0.066201689 0.125569867 16 1 0.012557796 -0.035573124 0.007444273 17 16 -0.292357147 -0.022015787 -0.516619926 18 8 -0.193569544 -0.052341288 -0.079782621 19 8 -0.146924845 0.137664602 -0.318602406 ------------------------------------------------------------------- Cartesian Forces: Max 0.516619926 RMS 0.142928705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.710872225 RMS 0.114253383 Search for a local minimum. Step number 1 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01468 0.01579 0.01796 0.01997 0.02024 Eigenvalues --- 0.02077 0.02086 0.02250 0.02447 0.03999 Eigenvalues --- 0.04647 0.05185 0.05720 0.06285 0.07540 Eigenvalues --- 0.08397 0.11627 0.12032 0.12766 0.13655 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21137 Eigenvalues --- 0.21512 0.22000 0.22391 0.22598 0.23559 Eigenvalues --- 0.24592 0.30315 0.34014 0.34808 0.34809 Eigenvalues --- 0.34939 0.34965 0.34965 0.35996 0.36003 Eigenvalues --- 0.36050 0.36060 0.36556 0.51982 0.53202 Eigenvalues --- 0.53401 0.54779 0.82204 1.19607 1.75994 Eigenvalues --- 3.55181 RFO step: Lambda=-7.12830504D-01 EMin= 1.46752403D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.479 Iteration 1 RMS(Cart)= 0.04936723 RMS(Int)= 0.00103740 Iteration 2 RMS(Cart)= 0.00111003 RMS(Int)= 0.00051781 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00051781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78435 -0.01914 0.00000 -0.00990 -0.00993 2.77442 R2 2.54496 0.01518 0.00000 0.00651 0.00655 2.55151 R3 2.05987 -0.00092 0.00000 -0.00042 -0.00042 2.05946 R4 2.81087 0.08653 0.00000 -0.00150 -0.00280 2.80807 R5 2.53882 0.27618 0.00000 0.08380 0.08319 2.62202 R6 2.78438 -0.02756 0.00000 -0.01319 -0.01323 2.77115 R7 2.53925 0.30574 0.00000 0.10028 0.09957 2.63881 R8 2.54496 0.01697 0.00000 0.00759 0.00762 2.55258 R9 2.05987 -0.00041 0.00000 -0.00019 -0.00019 2.05968 R10 2.75561 -0.03082 0.00000 -0.01137 -0.01129 2.74432 R11 2.05731 -0.00103 0.00000 -0.00047 -0.00047 2.05685 R12 2.05731 -0.00005 0.00000 -0.00002 -0.00002 2.05729 R13 2.04077 0.12141 0.00000 0.05425 0.05425 2.09502 R14 2.04003 0.03543 0.00000 0.01582 0.01582 2.05586 R15 2.48561 0.71087 0.00000 0.14063 0.14140 2.62701 R16 2.03988 0.01548 0.00000 0.00691 0.00691 2.04679 R17 2.04089 0.08999 0.00000 0.04022 0.04022 2.08110 R18 2.33257 0.47147 0.00000 0.15553 0.15636 2.48893 R19 2.65379 0.19981 0.00000 0.05018 0.05018 2.70397 R20 2.28388 0.38045 0.00000 0.04795 0.04917 2.33305 A1 2.13219 0.01322 0.00000 0.00032 0.00015 2.13234 A2 2.03056 -0.00674 0.00000 -0.00023 -0.00015 2.03041 A3 2.12044 -0.00648 0.00000 -0.00008 0.00000 2.12044 A4 2.04479 -0.01763 0.00000 0.00068 0.00089 2.04568 A5 2.09607 -0.04827 0.00000 0.00074 0.00139 2.09746 A6 2.14233 0.06590 0.00000 -0.00141 -0.00229 2.14003 A7 2.04474 -0.01180 0.00000 0.00020 0.00046 2.04520 A8 2.14234 0.05716 0.00000 0.00186 0.00087 2.14320 A9 2.09611 -0.04536 0.00000 -0.00206 -0.00133 2.09478 A10 2.13220 0.01313 0.00000 0.00140 0.00122 2.13341 A11 2.03056 -0.00682 0.00000 -0.00084 -0.00075 2.02981 A12 2.12043 -0.00631 0.00000 -0.00056 -0.00047 2.11996 A13 2.10624 0.00081 0.00000 -0.00138 -0.00145 2.10479 A14 2.12945 -0.00051 0.00000 0.00063 0.00067 2.13011 A15 2.04750 -0.00030 0.00000 0.00075 0.00078 2.04828 A16 2.10623 0.00227 0.00000 -0.00122 -0.00127 2.10495 A17 2.12945 -0.00112 0.00000 0.00062 0.00065 2.13010 A18 2.04751 -0.00115 0.00000 0.00060 0.00063 2.04814 A19 2.35260 -0.00172 0.00000 0.01093 0.00934 2.36193 A20 2.15346 -0.01121 0.00000 -0.02047 -0.02092 2.13254 A21 1.57677 0.06378 0.00000 0.04013 0.04013 1.61689 A22 1.70252 -0.02695 0.00000 -0.01304 -0.01274 1.68979 A23 1.28229 0.06748 0.00000 0.03509 0.03484 1.31714 A24 2.28591 -0.06294 0.00000 -0.02642 -0.02603 2.25988 A25 2.15356 -0.02146 0.00000 -0.02068 -0.02115 2.13241 A26 2.35537 0.03205 0.00000 0.02667 0.02658 2.38195 A27 1.52147 0.06275 0.00000 0.02535 0.02488 1.54635 A28 1.72716 -0.03135 0.00000 -0.01566 -0.01542 1.71174 A29 2.34545 -0.07368 0.00000 -0.01945 -0.01897 2.32648 A30 1.23657 0.06297 0.00000 0.03224 0.03175 1.26831 A31 1.67392 0.18297 0.00000 0.07836 0.07814 1.75206 A32 2.20047 -0.21149 0.00000 -0.06628 -0.06508 2.13539 A33 2.14067 0.01974 0.00000 -0.00901 -0.00865 2.13202 A34 2.44271 -0.07394 0.00000 -0.01684 -0.01607 2.42664 D1 0.00008 0.00428 0.00000 -0.00222 -0.00230 -0.00221 D2 -3.14153 -0.00372 0.00000 0.00212 0.00232 -3.13920 D3 -3.14153 0.00297 0.00000 -0.00176 -0.00184 3.13982 D4 0.00005 -0.00503 0.00000 0.00258 0.00278 0.00283 D5 -0.00001 -0.00345 0.00000 0.00085 0.00093 0.00092 D6 3.14158 -0.00156 0.00000 0.00069 0.00071 -3.14090 D7 -3.14158 -0.00207 0.00000 0.00036 0.00045 -3.14113 D8 0.00000 -0.00018 0.00000 0.00020 0.00023 0.00024 D9 -0.00011 -0.00113 0.00000 0.00218 0.00217 0.00206 D10 3.14148 -0.01504 0.00000 0.00435 0.00459 -3.13712 D11 3.14150 0.00711 0.00000 -0.00229 -0.00257 3.13893 D12 -0.00010 -0.00680 0.00000 -0.00012 -0.00016 -0.00025 D13 -0.00019 -0.02414 0.00000 -0.00489 -0.00462 -0.00481 D14 -2.74317 0.06926 0.00000 0.03959 0.03970 -2.70347 D15 2.50835 -0.08266 0.00000 -0.02338 -0.02319 2.48516 D16 3.14138 -0.03260 0.00000 -0.00030 0.00026 -3.14154 D17 0.39840 0.06080 0.00000 0.04418 0.04458 0.44299 D18 -0.63326 -0.09113 0.00000 -0.01879 -0.01831 -0.65158 D19 0.00008 -0.00292 0.00000 -0.00089 -0.00082 -0.00074 D20 -3.14153 -0.00379 0.00000 -0.00020 -0.00013 3.14153 D21 -3.14151 0.01060 0.00000 -0.00300 -0.00316 3.13851 D22 0.00007 0.00974 0.00000 -0.00231 -0.00248 -0.00241 D23 -0.50366 -0.08136 0.00000 -0.05825 -0.05865 -0.56230 D24 3.14140 0.05402 0.00000 0.01896 0.01845 -3.12334 D25 0.66106 0.08736 0.00000 0.03201 0.03154 0.69260 D26 2.63793 -0.09567 0.00000 -0.05602 -0.05617 2.58177 D27 -0.00020 0.03971 0.00000 0.02119 0.02093 0.02073 D28 -2.48053 0.07305 0.00000 0.03425 0.03402 -2.44652 D29 0.00000 0.00401 0.00000 -0.00053 -0.00060 -0.00060 D30 3.14158 0.00081 0.00000 0.00026 0.00023 -3.14137 D31 -3.14158 0.00491 0.00000 -0.00125 -0.00132 3.14028 D32 0.00000 0.00172 0.00000 -0.00046 -0.00048 -0.00048 D33 -0.00004 -0.00079 0.00000 0.00059 0.00059 0.00055 D34 3.14156 -0.00260 0.00000 0.00074 0.00079 -3.14083 D35 3.14157 0.00226 0.00000 -0.00016 -0.00021 3.14135 D36 -0.00002 0.00045 0.00000 -0.00001 -0.00001 -0.00003 D37 3.13392 0.01645 0.00000 -0.00365 -0.00434 3.12957 D38 -0.73566 0.06335 0.00000 0.01258 0.01089 -0.72477 D39 -0.75550 -0.03385 0.00000 -0.01993 -0.01849 -0.77398 D40 1.65811 0.01305 0.00000 -0.00370 -0.00326 1.65486 D41 0.73894 0.01235 0.00000 0.00312 0.00316 0.74211 D42 -3.13063 0.05925 0.00000 0.01936 0.01839 -3.11224 D43 0.80868 -0.03331 0.00000 0.00669 0.00833 0.81701 D44 -3.09603 -0.05415 0.00000 -0.01225 -0.01140 -3.10743 D45 -1.63466 -0.00223 0.00000 0.00656 0.00605 -1.62860 D46 -0.06340 -0.02373 0.00000 -0.01262 -0.01263 -0.07603 D47 2.17380 0.05117 0.00000 0.02820 0.02884 2.20264 Item Value Threshold Converged? Maximum Force 0.710872 0.000450 NO RMS Force 0.114253 0.000300 NO Maximum Displacement 0.214174 0.001800 NO RMS Displacement 0.049346 0.001200 NO Predicted change in Energy=-2.970023D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.717880 1.418461 0.004087 2 6 0 -0.587817 0.747209 0.012438 3 6 0 -0.587859 -0.738758 0.012853 4 6 0 0.716595 -1.408678 0.007571 5 6 0 1.879467 -0.721461 0.001660 6 6 0 1.879817 0.730766 -0.000457 7 1 0 0.701265 2.508149 0.002152 8 1 0 0.699786 -2.498485 0.008009 9 1 0 2.846031 -1.221890 -0.002457 10 1 0 2.846903 1.230682 -0.006007 11 6 0 -1.761691 -1.495096 0.015154 12 1 0 -2.780856 -1.367701 0.432470 13 6 0 -1.756511 1.495098 0.014015 14 1 0 -1.748223 2.578180 0.013654 15 1 0 -2.797932 1.348462 0.340727 16 1 0 -1.750174 -2.582814 0.032244 17 16 0 -2.395969 -0.631667 -0.870684 18 8 0 -3.662494 -1.283935 -1.004386 19 8 0 -2.294933 0.595690 -0.783408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468159 0.000000 3 C 2.521631 1.485967 0.000000 4 C 2.827141 2.519794 1.466430 0.000000 5 C 2.434863 2.871341 2.467411 1.350768 0.000000 6 C 1.350201 2.467722 2.872125 2.435235 1.452229 7 H 1.089817 2.182372 3.493474 3.916861 3.437811 8 H 3.916990 3.491772 2.180526 1.089937 2.132956 9 H 3.391242 3.958394 3.467744 2.137636 1.088436 10 H 2.137312 3.468629 3.959374 3.391846 2.178728 11 C 3.825860 2.530992 1.396400 2.479803 3.722462 12 H 4.493035 3.075499 2.319673 3.523405 4.724599 13 C 2.475597 1.387511 2.521084 3.814211 4.258359 14 H 2.725198 2.167718 3.514047 4.687259 4.903867 15 H 3.532585 2.313847 3.057517 4.479365 5.126169 16 H 4.701306 3.527112 2.179884 2.732060 4.079198 17 S 3.829400 2.439389 2.015284 3.326129 4.364447 18 O 5.244772 3.822711 3.284109 4.496224 5.660551 19 O 3.220891 1.889596 2.308438 3.703031 4.447115 6 7 8 9 10 6 C 0.000000 7 H 2.132623 0.000000 8 H 3.438111 5.006638 0.000000 9 H 2.178633 4.302701 2.497233 0.000000 10 H 1.088670 2.497149 4.303138 2.452575 0.000000 11 C 4.267937 4.700244 2.658141 4.615848 5.354387 12 H 5.129607 5.228054 3.684252 5.645554 6.214140 13 C 3.715817 2.658397 4.688511 5.344688 4.611045 14 H 4.071340 2.450516 5.636073 5.962211 4.788666 15 H 4.730675 3.701876 5.209965 6.211183 5.656700 16 H 4.915050 5.650518 2.451531 4.793581 5.973051 17 S 4.571200 4.495903 3.720325 5.346097 5.630606 18 O 5.981982 5.868169 4.639996 6.585485 7.049277 19 O 4.249682 3.640303 4.378197 5.508447 5.238897 11 12 13 14 15 11 C 0.000000 12 H 1.108638 0.000000 13 C 2.990198 3.069202 0.000000 14 H 4.073298 4.100209 1.083114 0.000000 15 H 3.043947 2.717765 1.101272 1.649567 0.000000 16 H 1.087913 1.642859 4.077957 5.161027 4.080182 17 S 1.390154 1.545345 2.390549 3.391864 2.355844 18 O 2.167280 1.687855 3.520360 4.429082 3.079986 19 O 2.300746 2.359954 1.317086 2.205553 1.443383 16 17 18 19 16 H 0.000000 17 S 2.244839 0.000000 18 O 2.533506 1.430879 0.000000 19 O 3.326400 1.234597 2.334961 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 1.990820 1.227782 -0.035707 2 6 0 0.599940 0.830598 0.215670 3 6 0 0.309184 -0.625458 0.274495 4 6 0 1.436934 -1.542193 0.079066 5 6 0 2.693425 -1.100856 -0.146824 6 6 0 2.977586 0.322069 -0.206050 7 1 0 2.187684 2.298848 -0.077687 8 1 0 1.207514 -2.606716 0.125125 9 1 0 3.528233 -1.784089 -0.291672 10 1 0 4.008410 0.618940 -0.391719 11 6 0 -0.972033 -1.132358 0.501364 12 1 0 -1.860181 -0.801897 1.076750 13 6 0 -0.382079 1.796627 0.381846 14 1 0 -0.162190 2.856260 0.337542 15 1 0 -1.360793 1.862516 0.882423 16 1 0 -1.170851 -2.200393 0.559046 17 16 0 -1.566660 -0.164599 -0.300127 18 8 0 -2.940217 -0.551774 -0.195970 19 8 0 -1.214025 1.018380 -0.279148 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5368159 0.8703415 0.6728109 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 357.2338396841 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000407 -0.002755 0.000885 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.500422789832 A.U. after 19 cycles NFock= 18 Conv=0.47D-08 -V/T= 1.0141 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 -0.038418022 -0.002546104 -0.000670773 2 6 0.157231091 -0.045655512 0.060503282 3 6 0.184028880 0.055989798 0.071017031 4 6 -0.045217344 0.003770154 0.000483443 5 6 0.017223430 0.030617252 -0.001150810 6 6 0.014494005 -0.030832527 -0.000769002 7 1 0.000146210 -0.000552910 0.000161916 8 1 0.000327854 0.000209290 0.000540658 9 1 -0.000860054 -0.000216792 0.000074961 10 1 -0.000215832 0.000409763 0.000188731 11 6 0.160658993 -0.238418994 0.192681122 12 1 -0.032895230 -0.038611531 0.130671069 13 6 0.024938982 0.162684116 0.110411682 14 1 0.005966104 0.008225755 -0.016594569 15 1 -0.031927846 0.045778616 0.097170474 16 1 0.012755861 -0.023061139 0.004120522 17 16 -0.252966923 -0.076361025 -0.401429707 18 8 -0.105327867 -0.034977291 -0.043807016 19 8 -0.069942292 0.183549081 -0.203603017 ------------------------------------------------------------------- Cartesian Forces: Max 0.401429707 RMS 0.102259465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.511835167 RMS 0.079644062 Search for a local minimum. Step number 2 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.84D-01 DEPred=-2.97D-01 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 5.0454D-01 9.7658D-01 Trust test= 9.55D-01 RLast= 3.26D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08630972 RMS(Int)= 0.01322744 Iteration 2 RMS(Cart)= 0.01508786 RMS(Int)= 0.00283822 Iteration 3 RMS(Cart)= 0.00009935 RMS(Int)= 0.00283736 Iteration 4 RMS(Cart)= 0.00000043 RMS(Int)= 0.00283736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77442 -0.02308 -0.01986 0.00000 -0.02004 2.75438 R2 2.55151 0.01409 0.01311 0.00000 0.01338 2.56489 R3 2.05946 -0.00056 -0.00083 0.00000 -0.00083 2.05862 R4 2.80807 0.03539 -0.00560 0.00000 -0.01200 2.79607 R5 2.62202 0.16391 0.16638 0.00000 0.16367 2.78568 R6 2.77115 -0.02889 -0.02646 0.00000 -0.02671 2.74444 R7 2.63881 0.17826 0.19914 0.00000 0.19551 2.83433 R8 2.55258 0.01455 0.01525 0.00000 0.01545 2.56803 R9 2.05968 -0.00021 -0.00037 0.00000 -0.00037 2.05931 R10 2.74432 -0.02819 -0.02258 0.00000 -0.02211 2.72220 R11 2.05685 -0.00066 -0.00093 0.00000 -0.00093 2.05591 R12 2.05729 0.00000 -0.00005 0.00000 -0.00005 2.05724 R13 2.09502 0.07499 0.10851 0.00000 0.10851 2.20353 R14 2.05586 0.02326 0.03165 0.00000 0.03165 2.08751 R15 2.62701 0.51184 0.28280 0.00000 0.28618 2.91319 R16 2.04679 0.00828 0.01383 0.00000 0.01383 2.06061 R17 2.08110 0.05292 0.08044 0.00000 0.08044 2.16154 R18 2.48893 0.29725 0.31272 0.00000 0.31637 2.80530 R19 2.70397 0.11327 0.10037 0.00000 0.10037 2.80434 R20 2.33305 0.32094 0.09834 0.00000 0.10422 2.43727 A1 2.13234 0.00890 0.00030 0.00000 -0.00060 2.13174 A2 2.03041 -0.00431 -0.00030 0.00000 0.00015 2.03056 A3 2.12044 -0.00459 0.00000 0.00000 0.00045 2.12088 A4 2.04568 -0.00987 0.00178 0.00000 0.00280 2.04847 A5 2.09746 -0.03947 0.00279 0.00000 0.00639 2.10386 A6 2.14003 0.04936 -0.00458 0.00000 -0.00929 2.13075 A7 2.04520 -0.00351 0.00093 0.00000 0.00238 2.04758 A8 2.14320 0.04058 0.00173 0.00000 -0.00387 2.13934 A9 2.09478 -0.03705 -0.00267 0.00000 0.00146 2.09623 A10 2.13341 0.00802 0.00243 0.00000 0.00140 2.13481 A11 2.02981 -0.00368 -0.00150 0.00000 -0.00098 2.02883 A12 2.11996 -0.00434 -0.00093 0.00000 -0.00041 2.11955 A13 2.10479 -0.00242 -0.00289 0.00000 -0.00321 2.10158 A14 2.13011 0.00061 0.00134 0.00000 0.00149 2.13160 A15 2.04828 0.00182 0.00156 0.00000 0.00171 2.05000 A16 2.10495 -0.00111 -0.00255 0.00000 -0.00279 2.10217 A17 2.13010 0.00008 0.00129 0.00000 0.00141 2.13151 A18 2.04814 0.00103 0.00126 0.00000 0.00138 2.04951 A19 2.36193 -0.01272 0.01867 0.00000 0.00895 2.37088 A20 2.13254 -0.00966 -0.04184 0.00000 -0.04396 2.08858 A21 1.61689 0.04776 0.08026 0.00000 0.07939 1.69628 A22 1.68979 -0.01274 -0.02547 0.00000 -0.02415 1.66563 A23 1.31714 0.04736 0.06968 0.00000 0.06866 1.38580 A24 2.25988 -0.04436 -0.05205 0.00000 -0.04947 2.21041 A25 2.13241 -0.01435 -0.04230 0.00000 -0.04457 2.08784 A26 2.38195 0.01251 0.05316 0.00000 0.05241 2.43437 A27 1.54635 0.04938 0.04976 0.00000 0.04644 1.59279 A28 1.71174 -0.01597 -0.03083 0.00000 -0.02940 1.68235 A29 2.32648 -0.06136 -0.03794 0.00000 -0.03498 2.29149 A30 1.26831 0.04364 0.06350 0.00000 0.06010 1.32841 A31 1.75206 0.10637 0.15628 0.00000 0.15449 1.90655 A32 2.13539 -0.15436 -0.13016 0.00000 -0.12258 2.01281 A33 2.13202 0.03765 -0.01731 0.00000 -0.01588 2.11613 A34 2.42664 -0.05687 -0.03213 0.00000 -0.02753 2.39912 D1 -0.00221 0.00303 -0.00459 0.00000 -0.00511 -0.00732 D2 -3.13920 -0.00184 0.00465 0.00000 0.00562 -3.13359 D3 3.13982 0.00200 -0.00368 0.00000 -0.00416 3.13566 D4 0.00283 -0.00286 0.00556 0.00000 0.00656 0.00939 D5 0.00092 -0.00219 0.00185 0.00000 0.00228 0.00320 D6 -3.14090 -0.00105 0.00142 0.00000 0.00158 -3.13932 D7 -3.14113 -0.00112 0.00090 0.00000 0.00129 -3.13985 D8 0.00024 0.00002 0.00046 0.00000 0.00058 0.00082 D9 0.00206 -0.00116 0.00435 0.00000 0.00450 0.00656 D10 -3.13712 -0.00904 0.00918 0.00000 0.01066 -3.12647 D11 3.13893 0.00357 -0.00514 0.00000 -0.00636 3.13257 D12 -0.00025 -0.00431 -0.00031 0.00000 -0.00020 -0.00045 D13 -0.00481 -0.01598 -0.00924 0.00000 -0.00766 -0.01247 D14 -2.70347 0.05547 0.07941 0.00000 0.08020 -2.62326 D15 2.48516 -0.06461 -0.04639 0.00000 -0.04511 2.44005 D16 -3.14154 -0.02094 0.00052 0.00000 0.00355 -3.13800 D17 0.44299 0.05051 0.08917 0.00000 0.09141 0.53440 D18 -0.65158 -0.06957 -0.03663 0.00000 -0.03390 -0.68548 D19 -0.00074 -0.00154 -0.00163 0.00000 -0.00131 -0.00205 D20 3.14153 -0.00216 -0.00026 0.00000 0.00008 -3.14157 D21 3.13851 0.00622 -0.00632 0.00000 -0.00732 3.13120 D22 -0.00241 0.00560 -0.00495 0.00000 -0.00592 -0.00833 D23 -0.56230 -0.06310 -0.11729 0.00000 -0.11863 -0.68094 D24 -3.12334 0.03698 0.03690 0.00000 0.03400 -3.08934 D25 0.69260 0.05926 0.06308 0.00000 0.06061 0.75321 D26 2.58177 -0.07124 -0.11233 0.00000 -0.11231 2.46945 D27 0.02073 0.02884 0.04186 0.00000 0.04032 0.06106 D28 -2.44652 0.05112 0.06804 0.00000 0.06693 -2.37959 D29 -0.00060 0.00252 -0.00121 0.00000 -0.00163 -0.00223 D30 -3.14137 0.00041 0.00047 0.00000 0.00036 -3.14101 D31 3.14028 0.00317 -0.00264 0.00000 -0.00309 3.13719 D32 -0.00048 0.00106 -0.00097 0.00000 -0.00111 -0.00159 D33 0.00055 -0.00063 0.00117 0.00000 0.00121 0.00176 D34 -3.14083 -0.00172 0.00159 0.00000 0.00188 -3.13895 D35 3.14135 0.00138 -0.00043 0.00000 -0.00069 3.14066 D36 -0.00003 0.00029 -0.00001 0.00000 -0.00002 -0.00004 D37 3.12957 0.01428 -0.00869 0.00000 -0.01272 3.11685 D38 -0.72477 0.04215 0.02177 0.00000 0.01270 -0.71207 D39 -0.77398 -0.02445 -0.03697 0.00000 -0.02915 -0.80313 D40 1.65486 0.00342 -0.00651 0.00000 -0.00372 1.65113 D41 0.74211 0.01185 0.00633 0.00000 0.00641 0.74852 D42 -3.11224 0.03972 0.03679 0.00000 0.03183 -3.08040 D43 0.81701 -0.02616 0.01665 0.00000 0.02556 0.84257 D44 -3.10743 -0.04104 -0.02280 0.00000 -0.01819 -3.12562 D45 -1.62860 0.00321 0.01211 0.00000 0.00920 -1.61940 D46 -0.07603 -0.01313 -0.02525 0.00000 -0.02526 -0.10129 D47 2.20264 0.01967 0.05769 0.00000 0.06131 2.26395 Item Value Threshold Converged? Maximum Force 0.511835 0.000450 NO RMS Force 0.079644 0.000300 NO Maximum Displacement 0.423226 0.001800 NO RMS Displacement 0.098404 0.001200 NO Predicted change in Energy=-2.391679D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772464 1.422978 0.013309 2 6 0 -0.521564 0.752708 0.039646 3 6 0 -0.521319 -0.726909 0.040090 4 6 0 0.768998 -1.393198 0.022698 5 6 0 1.941251 -0.706023 0.004154 6 6 0 1.942070 0.734493 -0.001688 7 1 0 0.752669 2.512160 0.007582 8 1 0 0.748741 -2.482751 0.023285 9 1 0 2.906240 -1.208248 -0.009382 10 1 0 2.908496 1.235352 -0.019264 11 6 0 -1.785082 -1.534648 0.046734 12 1 0 -2.827263 -1.453196 0.563374 13 6 0 -1.770673 1.535475 0.045171 14 1 0 -1.724100 2.624903 0.041220 15 1 0 -2.845321 1.455359 0.428673 16 1 0 -1.729301 -2.636758 0.096920 17 16 0 -2.553825 -0.698741 -0.995765 18 8 0 -3.886455 -1.309733 -1.226011 19 8 0 -2.412741 0.578989 -0.891114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.457554 0.000000 3 C 2.509304 1.479617 0.000000 4 C 2.816194 2.504147 1.452295 0.000000 5 C 2.428743 2.862623 2.462920 1.358944 0.000000 6 C 1.357282 2.464047 2.864563 2.429766 1.440529 7 H 1.089377 2.172641 3.480757 3.905422 3.430662 8 H 3.905814 3.475937 2.167098 1.089741 2.139908 9 H 3.387752 3.949378 3.461544 2.145469 1.087942 10 H 2.144504 3.464350 3.951912 3.389466 2.169112 11 C 3.910207 2.613146 1.499862 2.558107 3.817589 12 H 4.640364 3.233659 2.473600 3.637172 4.858983 13 C 2.545823 1.474119 2.584433 3.876540 4.336401 14 H 2.770962 2.225131 3.561085 4.728744 4.952902 15 H 3.641696 2.458640 3.211585 4.619784 5.269067 16 H 4.769411 3.598665 2.260526 2.791675 4.148408 17 S 4.072361 2.703492 2.281419 3.544107 4.604954 18 O 5.541584 4.144641 3.642367 4.820735 5.986646 19 O 3.416991 2.114957 2.479917 3.853316 4.627095 6 7 8 9 10 6 C 0.000000 7 H 2.138892 0.000000 8 H 3.431518 4.994937 0.000000 9 H 2.168854 4.298790 2.506038 0.000000 10 H 1.088645 2.505703 4.300074 2.443621 0.000000 11 C 4.363829 4.776858 2.705495 4.702997 5.450406 12 H 5.277481 5.371114 3.760250 5.767244 6.361342 13 C 3.798450 2.706027 4.742791 5.422592 4.689226 14 H 4.125080 2.479562 5.674803 6.011294 4.836884 15 H 4.860450 3.773551 5.346993 6.353515 5.775419 16 H 4.985380 5.716600 2.483914 4.851822 6.042838 17 S 4.822387 4.716937 3.889485 5.571791 5.876327 18 O 6.296787 6.135967 4.941837 6.901535 7.355614 19 O 4.447430 3.816363 4.495036 5.680073 5.431988 11 12 13 14 15 11 C 0.000000 12 H 1.166058 0.000000 13 C 3.070158 3.212019 0.000000 14 H 4.160002 4.256818 1.090430 0.000000 15 H 3.195330 2.911728 1.143836 1.665860 0.000000 16 H 1.104661 1.680453 4.172759 5.261958 4.254526 17 S 1.541594 1.753535 2.586232 3.579161 2.598873 18 O 2.467030 2.084315 3.766650 4.665085 3.386396 19 O 2.396034 2.533207 1.484502 2.351433 1.642251 16 17 18 19 16 H 0.000000 17 S 2.372701 0.000000 18 O 2.857351 1.483991 0.000000 19 O 3.432832 1.289749 2.418938 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 2.092371 1.218892 -0.064214 2 6 0 0.722189 0.826366 0.240729 3 6 0 0.430004 -0.622240 0.314433 4 6 0 1.534150 -1.537377 0.085194 5 6 0 2.792243 -1.103435 -0.189804 6 6 0 3.076661 0.306622 -0.267066 7 1 0 2.287557 2.289185 -0.120038 8 1 0 1.299413 -2.599931 0.143607 9 1 0 3.617120 -1.791687 -0.361569 10 1 0 4.100427 0.600066 -0.492770 11 6 0 -0.942149 -1.155708 0.601127 12 1 0 -1.825674 -0.858640 1.301717 13 6 0 -0.321679 1.847028 0.444730 14 1 0 -0.062353 2.904070 0.378023 15 1 0 -1.294440 1.991193 1.028951 16 1 0 -1.096609 -2.245538 0.694345 17 16 0 -1.719696 -0.191309 -0.316406 18 8 0 -3.165558 -0.520515 -0.258651 19 8 0 -1.311072 1.031933 -0.303915 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4328779 0.7736275 0.6147436 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 347.2616295092 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.001481 -0.005801 0.001641 Ang= 0.71 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.202708673395 A.U. after 19 cycles NFock= 18 Conv=0.39D-08 -V/T= 1.0058 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 -0.041795582 -0.002138070 -0.000126529 2 6 0.031155212 -0.030625783 0.034303407 3 6 0.043779055 0.030380215 0.041414914 4 6 -0.043535646 0.000310068 0.000114830 5 6 0.011859157 0.024814030 -0.001241267 6 6 0.011849282 -0.025178875 -0.000755037 7 1 0.000703044 0.000054217 0.000131686 8 1 0.001299057 -0.000176604 0.000509500 9 1 -0.000770947 -0.001345628 0.000189093 10 1 -0.000603242 0.001265606 0.000200612 11 6 0.080930771 -0.075832417 0.091400650 12 1 0.018867537 -0.012342189 0.064420751 13 6 0.002210192 0.013407341 0.029694607 14 1 0.005707949 -0.002624550 -0.021642960 15 1 0.018735776 0.012626023 0.050518468 16 1 0.012021259 -0.001603592 -0.001561193 17 16 -0.173423681 -0.122303616 -0.231160307 18 8 0.002685481 -0.010955676 0.003092143 19 8 0.018325326 0.202269500 -0.059503369 ------------------------------------------------------------------- Cartesian Forces: Max 0.231160307 RMS 0.057173359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231821424 RMS 0.037577215 Search for a local minimum. Step number 3 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.715 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.19339. Iteration 1 RMS(Cart)= 0.09499045 RMS(Int)= 0.02194739 Iteration 2 RMS(Cart)= 0.02568374 RMS(Int)= 0.00426121 Iteration 3 RMS(Cart)= 0.00017105 RMS(Int)= 0.00425913 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00425913 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00425913 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75438 -0.02796 -0.02392 0.00000 -0.02417 2.73020 R2 2.56489 0.01137 0.01597 0.00000 0.01642 2.58131 R3 2.05862 0.00004 -0.00099 0.00000 -0.00099 2.05763 R4 2.79607 -0.02028 -0.01432 0.00000 -0.02241 2.77366 R5 2.78568 0.01315 0.19532 0.00000 0.19256 2.97824 R6 2.74444 -0.02911 -0.03188 0.00000 -0.03230 2.71214 R7 2.83433 0.01263 0.23332 0.00000 0.22841 3.06274 R8 2.56803 0.00999 0.01844 0.00000 0.01872 2.58675 R9 2.05931 0.00015 -0.00044 0.00000 -0.00044 2.05887 R10 2.72220 -0.02163 -0.02639 0.00000 -0.02565 2.69655 R11 2.05591 -0.00006 -0.00111 0.00000 -0.00111 2.05480 R12 2.05724 0.00004 -0.00006 0.00000 -0.00006 2.05718 R13 2.20353 0.01082 0.12949 0.00000 0.12949 2.33302 R14 2.08751 0.00214 0.03777 0.00000 0.03777 2.12528 R15 2.91319 0.23182 0.34152 0.00000 0.34539 3.25858 R16 2.06061 -0.00230 0.01650 0.00000 0.01650 2.07711 R17 2.16154 -0.00155 0.09599 0.00000 0.09599 2.25753 R18 2.80530 0.07987 0.37755 0.00000 0.38144 3.18674 R19 2.80434 0.00162 0.11978 0.00000 0.11978 2.92411 R20 2.43727 0.21751 0.12438 0.00000 0.13165 2.56892 A1 2.13174 0.00297 -0.00072 0.00000 -0.00194 2.12979 A2 2.03056 -0.00076 0.00018 0.00000 0.00079 2.03136 A3 2.12088 -0.00221 0.00053 0.00000 0.00115 2.12203 A4 2.04847 -0.00013 0.00334 0.00000 0.00449 2.05296 A5 2.10386 -0.03040 0.00763 0.00000 0.01270 2.11656 A6 2.13075 0.03056 -0.01108 0.00000 -0.01748 2.11326 A7 2.04758 0.00585 0.00284 0.00000 0.00507 2.05265 A8 2.13934 0.02387 -0.00461 0.00000 -0.01313 2.12621 A9 2.09623 -0.02970 0.00174 0.00000 0.00795 2.10418 A10 2.13481 0.00115 0.00167 0.00000 0.00009 2.13490 A11 2.02883 0.00076 -0.00117 0.00000 -0.00038 2.02844 A12 2.11955 -0.00191 -0.00049 0.00000 0.00029 2.11984 A13 2.10158 -0.00539 -0.00383 0.00000 -0.00423 2.09735 A14 2.13160 0.00110 0.00178 0.00000 0.00198 2.13358 A15 2.05000 0.00429 0.00205 0.00000 0.00224 2.05224 A16 2.10217 -0.00443 -0.00333 0.00000 -0.00354 2.09862 A17 2.13151 0.00078 0.00168 0.00000 0.00179 2.13330 A18 2.04951 0.00366 0.00164 0.00000 0.00175 2.05126 A19 2.37088 -0.02388 0.01068 0.00000 -0.00624 2.36464 A20 2.08858 -0.00490 -0.05247 0.00000 -0.05522 2.03336 A21 1.69628 0.02133 0.09474 0.00000 0.09232 1.78860 A22 1.66563 0.00178 -0.02882 0.00000 -0.02832 1.63731 A23 1.38580 0.03049 0.08194 0.00000 0.08158 1.46738 A24 2.21041 -0.02065 -0.05904 0.00000 -0.05465 2.15576 A25 2.08784 -0.00179 -0.05319 0.00000 -0.05589 2.03195 A26 2.43437 -0.01476 0.06255 0.00000 0.06092 2.49529 A27 1.59279 0.02598 0.05542 0.00000 0.04922 1.64202 A28 1.68235 0.00458 -0.03508 0.00000 -0.03253 1.64981 A29 2.29149 -0.04311 -0.04175 0.00000 -0.03704 2.25445 A30 1.32841 0.02125 0.07172 0.00000 0.06424 1.39265 A31 1.90655 0.01653 0.18437 0.00000 0.18089 2.08744 A32 2.01281 -0.07737 -0.14628 0.00000 -0.13388 1.87894 A33 2.11613 0.04723 -0.01896 0.00000 -0.01793 2.09820 A34 2.39912 -0.03750 -0.03285 0.00000 -0.02576 2.37336 D1 -0.00732 0.00170 -0.00610 0.00000 -0.00714 -0.01446 D2 -3.13359 -0.00030 0.00670 0.00000 0.00757 -3.12601 D3 3.13566 0.00105 -0.00497 0.00000 -0.00574 3.12992 D4 0.00939 -0.00095 0.00783 0.00000 0.00897 0.01836 D5 0.00320 -0.00099 0.00272 0.00000 0.00331 0.00651 D6 -3.13932 -0.00052 0.00188 0.00000 0.00221 -3.13711 D7 -3.13985 -0.00031 0.00153 0.00000 0.00184 -3.13801 D8 0.00082 0.00016 0.00069 0.00000 0.00074 0.00155 D9 0.00656 -0.00102 0.00537 0.00000 0.00605 0.01261 D10 -3.12647 -0.00330 0.01272 0.00000 0.01530 -3.11117 D11 3.13257 0.00043 -0.00759 0.00000 -0.00834 3.12423 D12 -0.00045 -0.00185 -0.00024 0.00000 0.00090 0.00045 D13 -0.01247 -0.00424 -0.00914 0.00000 -0.00658 -0.01905 D14 -2.62326 0.03173 0.09572 0.00000 0.09771 -2.52555 D15 2.44005 -0.04022 -0.05383 0.00000 -0.05143 2.38862 D16 -3.13800 -0.00602 0.00423 0.00000 0.00843 -3.12957 D17 0.53440 0.02994 0.10909 0.00000 0.11272 0.64712 D18 -0.68548 -0.04200 -0.04045 0.00000 -0.03642 -0.72190 D19 -0.00205 -0.00030 -0.00157 0.00000 -0.00141 -0.00346 D20 -3.14157 -0.00072 0.00010 0.00000 0.00051 -3.14107 D21 3.13120 0.00219 -0.00873 0.00000 -0.01064 3.12056 D22 -0.00833 0.00178 -0.00706 0.00000 -0.00872 -0.01705 D23 -0.68094 -0.03672 -0.14158 0.00000 -0.14156 -0.82250 D24 -3.08934 0.01717 0.04058 0.00000 0.03609 -3.05325 D25 0.75321 0.02920 0.07233 0.00000 0.06944 0.82265 D26 2.46945 -0.03924 -0.13403 0.00000 -0.13203 2.33743 D27 0.06106 0.01465 0.04812 0.00000 0.04562 0.10668 D28 -2.37959 0.02668 0.07987 0.00000 0.07898 -2.30061 D29 -0.00223 0.00107 -0.00194 0.00000 -0.00255 -0.00478 D30 -3.14101 -0.00001 0.00043 0.00000 0.00038 -3.14063 D31 3.13719 0.00151 -0.00369 0.00000 -0.00456 3.13262 D32 -0.00159 0.00043 -0.00132 0.00000 -0.00164 -0.00323 D33 0.00176 -0.00043 0.00144 0.00000 0.00165 0.00341 D34 -3.13895 -0.00088 0.00224 0.00000 0.00270 -3.13625 D35 3.14066 0.00060 -0.00082 0.00000 -0.00114 3.13953 D36 -0.00004 0.00015 -0.00002 0.00000 -0.00009 -0.00013 D37 3.11685 0.01047 -0.01518 0.00000 -0.02202 3.09483 D38 -0.71207 0.01723 0.01515 0.00000 0.00251 -0.70956 D39 -0.80313 -0.01708 -0.03478 0.00000 -0.02314 -0.82626 D40 1.65113 -0.01033 -0.00444 0.00000 0.00139 1.65253 D41 0.74852 0.01212 0.00765 0.00000 0.00743 0.75595 D42 -3.08040 0.01887 0.03799 0.00000 0.03196 -3.04845 D43 0.84257 -0.01845 0.03050 0.00000 0.04308 0.88564 D44 -3.12562 -0.02587 -0.02170 0.00000 -0.01498 -3.14060 D45 -1.61940 0.01255 0.01098 0.00000 0.00634 -1.61306 D46 -0.10129 0.00048 -0.03014 0.00000 -0.03013 -0.13142 D47 2.26395 -0.01391 0.07317 0.00000 0.07856 2.34251 Item Value Threshold Converged? Maximum Force 0.231821 0.000450 NO RMS Force 0.037577 0.000300 NO Maximum Displacement 0.529781 0.001800 NO RMS Displacement 0.116754 0.001200 NO Predicted change in Energy=-1.136941D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.838315 1.428092 0.025655 2 6 0 -0.440512 0.757633 0.074892 3 6 0 -0.439943 -0.710125 0.074098 4 6 0 0.831663 -1.374724 0.040494 5 6 0 2.015495 -0.688359 0.005897 6 6 0 2.017115 0.738562 -0.003662 7 1 0 0.813976 2.516627 0.015775 8 1 0 0.805704 -2.463921 0.040079 9 1 0 2.978215 -1.193147 -0.020427 10 1 0 2.982591 1.240407 -0.036652 11 6 0 -1.816673 -1.565265 0.085110 12 1 0 -2.869903 -1.529805 0.728261 13 6 0 -1.790536 1.570726 0.087181 14 1 0 -1.701828 2.666235 0.075157 15 1 0 -2.899791 1.570803 0.530690 16 1 0 -1.713302 -2.681741 0.172453 17 16 0 -2.747757 -0.788262 -1.140773 18 8 0 -4.145141 -1.343266 -1.506359 19 8 0 -2.554405 0.551740 -1.018236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444762 0.000000 3 C 2.491639 1.467758 0.000000 4 C 2.802863 2.483255 1.435201 0.000000 5 C 2.421881 2.850899 2.456482 1.368851 0.000000 6 C 1.365973 2.458956 2.853397 2.423473 1.426954 7 H 1.088852 2.161318 3.462318 3.891470 3.422818 8 H 3.892177 3.454371 2.151417 1.089507 2.148810 9 H 3.384109 3.937299 3.453411 2.155080 1.087352 10 H 2.153376 3.458778 3.940886 3.386939 2.158060 11 C 4.001585 2.699959 1.620732 2.655557 3.932016 12 H 4.795174 3.400178 2.646604 3.768112 5.009686 13 C 2.633436 1.576019 2.650764 3.943828 4.426730 14 H 2.826266 2.287724 3.604464 4.769605 5.007653 15 H 3.774766 2.630028 3.385551 4.779139 5.435003 16 H 4.839734 3.668625 2.349125 2.864010 4.231458 17 S 4.374094 3.031669 2.609219 3.814653 4.900348 18 O 5.904433 4.542952 4.077647 5.211748 6.377246 19 O 3.656262 2.388695 2.693779 4.037032 4.844655 6 7 8 9 10 6 C 0.000000 7 H 2.146960 0.000000 8 H 3.424227 4.980615 0.000000 9 H 2.157659 4.295075 2.517604 0.000000 10 H 1.088614 2.516819 4.297299 2.433612 0.000000 11 C 4.473637 4.856642 2.772449 4.810464 5.560536 12 H 5.437292 5.518353 3.854381 5.905452 6.520035 13 C 3.898584 2.771878 4.798026 5.512854 4.786145 14 H 4.189592 2.520948 5.710294 6.066859 4.897885 15 H 5.015388 3.866754 5.500035 6.518750 5.918906 16 H 5.064139 5.782276 2.531869 4.925794 6.121959 17 S 5.131103 4.994581 4.102357 5.848578 6.178307 18 O 6.675740 6.465950 5.306431 7.278237 7.722692 19 O 4.686476 4.034346 4.637303 5.886437 5.665342 11 12 13 14 15 11 C 0.000000 12 H 1.234582 0.000000 13 C 3.136100 3.345043 0.000000 14 H 4.233070 4.404282 1.099161 0.000000 15 H 3.347627 3.107040 1.194632 1.686000 0.000000 16 H 1.124648 1.724414 4.254023 5.348874 4.429472 17 S 1.724367 2.014471 2.826476 3.808675 2.895184 18 O 2.829102 2.579642 4.071226 4.954500 3.767262 19 O 2.498666 2.735438 1.686349 2.528534 1.885988 16 17 18 19 16 H 0.000000 17 S 2.525851 0.000000 18 O 3.244035 1.547373 0.000000 19 O 3.546914 1.359414 2.521855 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 2.215756 1.207938 -0.105284 2 6 0 0.873326 0.821339 0.263174 3 6 0 0.579868 -0.613721 0.356982 4 6 0 1.651680 -1.530520 0.091459 5 6 0 2.910020 -1.108199 -0.243171 6 6 0 3.195056 0.286290 -0.344904 7 1 0 2.408229 2.277045 -0.179868 8 1 0 1.408796 -2.589922 0.166961 9 1 0 3.720953 -1.803905 -0.444951 10 1 0 4.208626 0.574003 -0.618725 11 6 0 -0.901497 -1.161049 0.721347 12 1 0 -1.753610 -0.894029 1.573871 13 6 0 -0.248334 1.899355 0.515354 14 1 0 0.052838 2.951553 0.413724 15 1 0 -1.205959 2.139905 1.187839 16 1 0 -1.006745 -2.272629 0.856055 17 16 0 -1.910098 -0.228540 -0.321050 18 8 0 -3.435982 -0.484942 -0.338412 19 8 0 -1.429869 1.043194 -0.330067 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3225795 0.6747538 0.5529858 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 336.8142833621 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.003209 -0.007128 0.001784 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.126495594725 A.U. after 19 cycles NFock= 18 Conv=0.45D-08 -V/T= 1.0037 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 -0.042050584 0.000060324 0.000735462 2 6 -0.049015099 -0.016241037 0.017242232 3 6 -0.046018573 0.011985735 0.020974209 4 6 -0.038316450 -0.004194008 -0.000240456 5 6 0.006112426 0.016990811 -0.001109780 6 6 0.008309246 -0.017403660 -0.000584478 7 1 0.001497667 0.000680158 0.000004176 8 1 0.002273968 -0.000717034 0.000385952 9 1 -0.000739885 -0.002621315 0.000326604 10 1 -0.001034011 0.002288038 0.000183589 11 6 0.027652476 -0.001144530 0.037556346 12 1 0.055582457 0.005115840 0.014486183 13 6 0.001525959 -0.045364642 -0.001294657 14 1 0.005435002 -0.011096983 -0.024741961 15 1 0.051093990 -0.013108159 0.013384419 16 1 0.009287986 0.018397838 -0.008089240 17 16 -0.107306706 -0.111722398 -0.119488942 18 8 0.065400812 0.007481112 0.035441160 19 8 0.050309318 0.160613912 0.014829180 ------------------------------------------------------------------- Cartesian Forces: Max 0.160613912 RMS 0.040573327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120879215 RMS 0.024605717 Search for a local minimum. Step number 4 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01481 0.01575 0.01806 0.01998 0.02056 Eigenvalues --- 0.02078 0.02089 0.02289 0.02447 0.04215 Eigenvalues --- 0.05261 0.05485 0.06456 0.06585 0.07973 Eigenvalues --- 0.08500 0.11340 0.12003 0.12732 0.13056 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.20687 Eigenvalues --- 0.21574 0.22000 0.22344 0.22851 0.23683 Eigenvalues --- 0.24608 0.30474 0.33994 0.34806 0.34808 Eigenvalues --- 0.34823 0.34965 0.34965 0.35954 0.36016 Eigenvalues --- 0.36059 0.36421 0.37476 0.42716 0.52376 Eigenvalues --- 0.53170 0.54819 0.60510 1.13639 1.31682 Eigenvalues --- 3.46961 RFO step: Lambda=-9.66384966D-02 EMin= 1.48072396D-02 Quartic linear search produced a step of -0.11138. Iteration 1 RMS(Cart)= 0.08538685 RMS(Int)= 0.00431957 Iteration 2 RMS(Cart)= 0.00342601 RMS(Int)= 0.00234100 Iteration 3 RMS(Cart)= 0.00001340 RMS(Int)= 0.00234097 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00234097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73020 -0.03007 0.00269 -0.07004 -0.06739 2.66281 R2 2.58131 0.00803 -0.00183 0.01611 0.01414 2.59546 R3 2.05763 0.00065 0.00011 0.00122 0.00133 2.05896 R4 2.77366 -0.04365 0.00250 -0.13706 -0.13397 2.63969 R5 2.97824 -0.08112 -0.02145 -0.10491 -0.12678 2.85147 R6 2.71214 -0.02618 0.00360 -0.06318 -0.05944 2.65269 R7 3.06274 -0.08607 -0.02544 -0.10890 -0.13341 2.92933 R8 2.58675 0.00535 -0.00209 0.01249 0.01045 2.59720 R9 2.05887 0.00066 0.00005 0.00131 0.00136 2.06023 R10 2.69655 -0.01233 0.00286 -0.02319 -0.02044 2.67611 R11 2.05480 0.00055 0.00012 0.00100 0.00112 2.05592 R12 2.05718 0.00013 0.00001 0.00026 0.00027 2.05745 R13 2.33302 -0.03972 -0.01442 -0.06604 -0.08047 2.25256 R14 2.12528 -0.01804 -0.00421 -0.03167 -0.03587 2.08940 R15 3.25858 0.05635 -0.03847 0.06701 0.02830 3.28688 R16 2.07711 -0.01035 -0.00184 -0.01942 -0.02126 2.05586 R17 2.25753 -0.04247 -0.01069 -0.07629 -0.08698 2.17055 R18 3.18674 -0.03148 -0.04248 0.01320 -0.02949 3.15725 R19 2.92411 -0.07012 -0.01334 -0.03863 -0.05197 2.87214 R20 2.56892 0.12088 -0.01466 0.04480 0.02962 2.59854 A1 2.12979 -0.00186 0.00022 -0.01375 -0.01382 2.11597 A2 2.03136 0.00248 -0.00009 0.01244 0.01250 2.04386 A3 2.12203 -0.00063 -0.00013 0.00130 0.00132 2.12335 A4 2.05296 0.00634 -0.00050 0.02250 0.02267 2.07563 A5 2.11656 -0.02625 -0.00141 -0.03305 -0.03374 2.08282 A6 2.11326 0.01993 0.00195 0.00996 0.01037 2.12363 A7 2.05265 0.01035 -0.00056 0.03476 0.03427 2.08692 A8 2.12621 0.01667 0.00146 0.00117 0.00236 2.12857 A9 2.10418 -0.02701 -0.00089 -0.03637 -0.03737 2.06681 A10 2.13490 -0.00411 -0.00001 -0.02035 -0.02029 2.11460 A11 2.02844 0.00440 0.00004 0.01873 0.01874 2.04718 A12 2.11984 -0.00029 -0.00003 0.00161 0.00155 2.12139 A13 2.09735 -0.00564 0.00047 -0.01257 -0.01227 2.08508 A14 2.13358 0.00008 -0.00022 -0.00374 -0.00387 2.12971 A15 2.05224 0.00556 -0.00025 0.01629 0.01612 2.06836 A16 2.09862 -0.00508 0.00039 -0.01070 -0.01066 2.08796 A17 2.13330 -0.00004 -0.00020 -0.00404 -0.00406 2.12924 A18 2.05126 0.00512 -0.00019 0.01473 0.01472 2.06598 A19 2.36464 -0.02844 0.00070 -0.11184 -0.11572 2.24893 A20 2.03336 -0.00004 0.00615 -0.02889 -0.02647 2.00689 A21 1.78860 0.00357 -0.01028 0.02080 0.01358 1.80219 A22 1.63731 0.00791 0.00315 0.02690 0.02677 1.66408 A23 1.46738 0.02640 -0.00909 0.14255 0.14027 1.60765 A24 2.15576 -0.00888 0.00609 -0.02666 -0.02076 2.13500 A25 2.03195 0.00643 0.00622 -0.00090 0.00357 2.03553 A26 2.49529 -0.03023 -0.00678 -0.10518 -0.11537 2.37991 A27 1.64202 0.00983 -0.00548 0.02129 0.02031 1.66232 A28 1.64981 0.01655 0.00362 0.07306 0.07975 1.72956 A29 2.25445 -0.03106 0.00413 -0.10683 -0.10413 2.15033 A30 1.39265 0.01090 -0.00716 0.07444 0.07785 1.47051 A31 2.08744 -0.02575 -0.02015 -0.09225 -0.11112 1.97631 A32 1.87894 -0.03035 0.01491 -0.05720 -0.04451 1.83442 A33 2.09820 0.04018 0.00200 0.08102 0.07666 2.17487 A34 2.37336 -0.02868 0.00287 -0.05203 -0.04928 2.32408 D1 -0.01446 0.00119 0.00079 -0.00897 -0.00797 -0.02243 D2 -3.12601 -0.00002 -0.00084 0.01273 0.01166 -3.11436 D3 3.12992 0.00071 0.00064 -0.00721 -0.00643 3.12349 D4 0.01836 -0.00051 -0.00100 0.01449 0.01320 0.03156 D5 0.00651 -0.00060 -0.00037 0.00517 0.00461 0.01112 D6 -3.13711 -0.00034 -0.00025 0.00352 0.00315 -3.13396 D7 -3.13801 -0.00009 -0.00020 0.00334 0.00302 -3.13500 D8 0.00155 0.00017 -0.00008 0.00168 0.00156 0.00311 D9 0.01261 -0.00087 -0.00067 0.00577 0.00498 0.01759 D10 -3.11117 -0.00162 -0.00170 0.03446 0.03307 -3.07810 D11 3.12423 -0.00050 0.00093 -0.01667 -0.01592 3.10831 D12 0.00045 -0.00125 -0.00010 0.01202 0.01217 0.01262 D13 -0.01905 0.00346 0.00073 0.04005 0.04079 0.02174 D14 -2.52555 0.01289 -0.01088 0.09234 0.07865 -2.44690 D15 2.38862 -0.02449 0.00573 -0.08150 -0.07367 2.31495 D16 -3.12957 0.00247 -0.00094 0.06232 0.06080 -3.06877 D17 0.64712 0.01191 -0.01255 0.11461 0.09865 0.74577 D18 -0.72190 -0.02547 0.00406 -0.05922 -0.05367 -0.77557 D19 -0.00346 0.00010 0.00016 0.00137 0.00161 -0.00185 D20 -3.14107 -0.00034 -0.00006 0.00343 0.00340 -3.13767 D21 3.12056 0.00130 0.00119 -0.02655 -0.02509 3.09547 D22 -0.01705 0.00086 0.00097 -0.02450 -0.02330 -0.04035 D23 -0.82250 -0.01792 0.01577 -0.14750 -0.12724 -0.94974 D24 -3.05325 0.00663 -0.00402 0.00559 0.00057 -3.05267 D25 0.82265 0.01578 -0.00773 0.04846 0.03914 0.86179 D26 2.33743 -0.01908 0.01470 -0.11869 -0.10019 2.23724 D27 0.10668 0.00547 -0.00508 0.03439 0.02763 0.13431 D28 -2.30061 0.01462 -0.00880 0.07727 0.06619 -2.23442 D29 -0.00478 0.00058 0.00028 -0.00526 -0.00485 -0.00962 D30 -3.14063 -0.00023 -0.00004 -0.00159 -0.00166 3.14090 D31 3.13262 0.00105 0.00051 -0.00738 -0.00667 3.12595 D32 -0.00323 0.00024 0.00018 -0.00371 -0.00349 -0.00672 D33 0.00341 -0.00037 -0.00018 0.00186 0.00159 0.00501 D34 -3.13625 -0.00062 -0.00030 0.00346 0.00302 -3.13323 D35 3.13953 0.00039 0.00013 -0.00170 -0.00154 3.13799 D36 -0.00013 0.00014 0.00001 -0.00010 -0.00012 -0.00025 D37 3.09483 0.00928 0.00245 0.02434 0.02208 3.11691 D38 -0.70956 0.00492 -0.00028 -0.02932 -0.02855 -0.73811 D39 -0.82626 -0.01412 0.00258 -0.05903 -0.05683 -0.88309 D40 1.65253 -0.01848 -0.00016 -0.11269 -0.10746 1.54507 D41 0.75595 0.01371 -0.00083 0.07014 0.06580 0.82175 D42 -3.04845 0.00934 -0.00356 0.01648 0.01517 -3.03328 D43 0.88564 -0.01548 -0.00480 -0.00442 -0.01273 0.87291 D44 -3.14060 -0.01851 0.00167 -0.06322 -0.05791 3.08467 D45 -1.61306 0.01880 -0.00071 0.11662 0.10971 -1.50335 D46 -0.13142 0.00839 0.00336 0.02954 0.03395 -0.09747 D47 2.34251 -0.02600 -0.00875 -0.10319 -0.11768 2.22483 Item Value Threshold Converged? Maximum Force 0.120879 0.000450 NO RMS Force 0.024606 0.000300 NO Maximum Displacement 0.287093 0.001800 NO RMS Displacement 0.085837 0.001200 NO Predicted change in Energy=-6.384892D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764595 1.407292 0.033857 2 6 0 -0.468359 0.727534 0.091439 3 6 0 -0.470677 -0.669314 0.084946 4 6 0 0.748450 -1.363916 0.043050 5 6 0 1.947793 -0.693749 0.006019 6 6 0 1.954542 0.722351 -0.001691 7 1 0 0.731046 2.496278 0.023081 8 1 0 0.703236 -2.453177 0.035558 9 1 0 2.900700 -1.217744 -0.026026 10 1 0 2.914344 1.234959 -0.039214 11 6 0 -1.787092 -1.487519 0.062440 12 1 0 -2.717980 -1.426940 0.804494 13 6 0 -1.751200 1.522007 0.093071 14 1 0 -1.654918 2.603665 0.027494 15 1 0 -2.765320 1.462124 0.629044 16 1 0 -1.658073 -2.582276 0.148217 17 16 0 -2.689385 -0.755914 -1.232140 18 8 0 -4.033789 -1.421322 -1.476733 19 8 0 -2.504630 0.597875 -1.077272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409100 0.000000 3 C 2.416774 1.396864 0.000000 4 C 2.771271 2.420150 1.403745 0.000000 5 C 2.411454 2.804484 2.419881 1.374379 0.000000 6 C 1.373457 2.424696 2.797486 2.410222 1.416137 7 H 1.089556 2.138154 3.386582 3.860285 3.414241 8 H 3.860957 3.390085 2.136043 1.090225 2.155315 9 H 3.384870 3.892102 3.417495 2.158313 1.087947 10 H 2.157884 3.423044 3.885877 3.384082 2.157819 11 C 3.858997 2.578053 1.550134 2.538627 3.818720 12 H 4.555775 3.195466 2.478330 3.549635 4.790049 13 C 2.519104 1.508930 2.538048 3.818285 4.312737 14 H 2.699146 2.220783 3.481108 4.638762 4.883946 15 H 3.580161 2.470763 3.178750 4.547139 5.220094 16 H 4.668946 3.517597 2.252407 2.699411 4.072963 17 S 4.267574 2.980845 2.581643 3.716785 4.800034 18 O 5.771258 4.448487 3.962338 5.018251 6.205420 19 O 3.546491 2.351404 2.663359 3.960591 4.760871 6 7 8 9 10 6 C 0.000000 7 H 2.155081 0.000000 8 H 3.413376 4.949549 0.000000 9 H 2.158651 4.301601 2.521693 0.000000 10 H 1.088758 2.522222 4.300807 2.452776 0.000000 11 C 4.345971 4.713089 2.671132 4.696381 5.433758 12 H 5.205944 5.281859 3.653648 5.683581 6.286544 13 C 3.792223 2.667517 4.672221 5.400054 4.676238 14 H 4.070429 2.388383 5.579659 5.946400 4.770321 15 H 4.818941 3.696111 5.264284 6.301951 5.723352 16 H 4.898370 5.613846 2.367518 4.761798 5.959314 17 S 5.026464 4.883818 3.999705 5.737338 6.065347 18 O 6.529257 6.348282 5.078498 7.087533 7.576202 19 O 4.588746 3.909515 4.564835 5.798205 5.554163 11 12 13 14 15 11 C 0.000000 12 H 1.192001 0.000000 13 C 3.009896 3.183878 0.000000 14 H 4.093468 4.240237 1.087913 0.000000 15 H 3.158855 2.894774 1.148605 1.702343 0.000000 16 H 1.105665 1.699677 4.105710 5.187347 4.220706 17 S 1.739344 2.144521 2.797374 3.734109 2.896457 18 O 2.724166 2.633511 4.041990 4.911440 3.789139 19 O 2.482474 2.772443 1.670743 2.442481 1.930389 16 17 18 19 16 H 0.000000 17 S 2.510894 0.000000 18 O 3.103595 1.519873 0.000000 19 O 3.511673 1.375087 2.564186 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 2.149095 1.181821 -0.099264 2 6 0 0.852832 0.789436 0.289708 3 6 0 0.558478 -0.572946 0.381914 4 6 0 1.559507 -1.518081 0.107757 5 6 0 2.826871 -1.127324 -0.252819 6 6 0 3.126004 0.252612 -0.361183 7 1 0 2.341238 2.251382 -0.178331 8 1 0 1.288238 -2.571014 0.187352 9 1 0 3.613411 -1.847591 -0.467754 10 1 0 4.133407 0.542049 -0.655734 11 6 0 -0.865017 -1.083609 0.722207 12 1 0 -1.555843 -0.807258 1.653472 13 6 0 -0.197526 1.845206 0.532541 14 1 0 0.102944 2.878210 0.370758 15 1 0 -1.042015 2.018466 1.291561 16 1 0 -0.949774 -2.178312 0.852352 17 16 0 -1.880361 -0.196180 -0.376366 18 8 0 -3.352166 -0.555720 -0.255804 19 8 0 -1.386244 1.087001 -0.363818 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3636032 0.7082642 0.5807231 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 341.1623145426 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002208 -0.001754 0.003181 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.462558253810E-01 A.U. after 18 cycles NFock= 17 Conv=0.80D-08 -V/T= 1.0013 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 -0.005634457 0.013076313 0.000383430 2 6 -0.040540476 0.018686495 0.016267069 3 6 -0.048007976 -0.028671009 0.017799247 4 6 -0.004519728 -0.015230023 -0.000765223 5 6 0.008657646 0.008521072 -0.000971798 6 6 0.009620354 -0.007917438 -0.000536923 7 1 0.003429865 0.001520606 -0.000149277 8 1 0.003452375 -0.001141783 0.000337253 9 1 -0.000624824 -0.001904616 0.000313696 10 1 -0.000983941 0.001790790 0.000115013 11 6 0.015386465 -0.001407113 0.044999148 12 1 0.041432844 0.005247412 0.004902153 13 6 -0.023891069 -0.037007199 -0.008957461 14 1 0.001708264 -0.003479180 -0.021139663 15 1 0.035001694 -0.008466282 0.012657519 16 1 0.005255733 0.005221727 -0.008599654 17 16 -0.091832695 -0.117439778 -0.101844104 18 8 0.048252045 0.012698388 0.024425283 19 8 0.043837882 0.155901617 0.020764292 ------------------------------------------------------------------- Cartesian Forces: Max 0.155901617 RMS 0.036739641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122878337 RMS 0.018717461 Search for a local minimum. Step number 5 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.02D-02 DEPred=-6.38D-02 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 5.47D-01 DXNew= 8.4853D-01 1.6420D+00 Trust test= 1.26D+00 RLast= 5.47D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01473 0.01565 0.01793 0.01992 0.02065 Eigenvalues --- 0.02069 0.02082 0.02294 0.02438 0.04236 Eigenvalues --- 0.05537 0.05806 0.06157 0.07336 0.07618 Eigenvalues --- 0.08518 0.10678 0.11969 0.12470 0.12694 Eigenvalues --- 0.15941 0.16000 0.16000 0.16007 0.18553 Eigenvalues --- 0.21267 0.21998 0.22077 0.22856 0.23613 Eigenvalues --- 0.24631 0.33042 0.33652 0.33983 0.34808 Eigenvalues --- 0.34809 0.34965 0.34965 0.35812 0.36004 Eigenvalues --- 0.36062 0.36265 0.38073 0.47985 0.51574 Eigenvalues --- 0.52797 0.53942 0.56712 1.13608 1.18480 Eigenvalues --- 3.31629 RFO step: Lambda=-4.79448417D-02 EMin= 1.47317515D-02 Quartic linear search produced a step of 0.96959. Iteration 1 RMS(Cart)= 0.10661193 RMS(Int)= 0.01373559 Iteration 2 RMS(Cart)= 0.01142412 RMS(Int)= 0.00834684 Iteration 3 RMS(Cart)= 0.00012088 RMS(Int)= 0.00834593 Iteration 4 RMS(Cart)= 0.00000283 RMS(Int)= 0.00834593 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00834593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66281 0.00954 -0.06534 0.08632 0.02053 2.68334 R2 2.59546 0.01050 0.01371 0.02576 0.03928 2.63473 R3 2.05896 0.00142 0.00129 0.00547 0.00675 2.06572 R4 2.63969 0.01497 -0.12990 0.11511 -0.01439 2.62530 R5 2.85147 -0.03420 -0.12292 -0.02543 -0.15119 2.70028 R6 2.65269 0.01095 -0.05764 0.08673 0.02928 2.68197 R7 2.92933 -0.04809 -0.12935 -0.05928 -0.18520 2.74413 R8 2.59720 0.01044 0.01013 0.02810 0.03868 2.63588 R9 2.06023 0.00100 0.00132 0.00356 0.00487 2.06510 R10 2.67611 0.00014 -0.01982 0.01758 -0.00199 2.67412 R11 2.05592 0.00036 0.00109 0.00078 0.00187 2.05779 R12 2.05745 -0.00003 0.00026 -0.00032 -0.00006 2.05739 R13 2.25256 -0.02904 -0.07802 -0.06459 -0.14261 2.10994 R14 2.08940 -0.00522 -0.03478 0.00438 -0.03040 2.05901 R15 3.28688 0.05702 0.02744 0.07570 0.10271 3.38959 R16 2.05586 -0.00203 -0.02061 0.00682 -0.01379 2.04207 R17 2.17055 -0.02456 -0.08433 -0.04236 -0.12669 2.04386 R18 3.15725 -0.02816 -0.02860 -0.00307 -0.03168 3.12556 R19 2.87214 -0.05217 -0.05039 -0.03966 -0.09005 2.78209 R20 2.59854 0.12288 0.02872 0.05757 0.08556 2.68409 A1 2.11597 -0.00083 -0.01340 -0.00851 -0.02311 2.09286 A2 2.04386 0.00399 0.01212 0.02989 0.04261 2.08647 A3 2.12335 -0.00316 0.00128 -0.02138 -0.01951 2.10384 A4 2.07563 -0.00144 0.02198 -0.01181 0.01246 2.08809 A5 2.08282 -0.00813 -0.03271 0.03204 0.00306 2.08588 A6 2.12363 0.00955 0.01005 -0.02086 -0.01744 2.10619 A7 2.08692 -0.00034 0.03322 -0.01292 0.01938 2.10630 A8 2.12857 0.00671 0.00229 -0.03069 -0.02908 2.09949 A9 2.06681 -0.00639 -0.03624 0.04276 0.00691 2.07372 A10 2.11460 -0.00196 -0.01968 -0.01036 -0.02996 2.08464 A11 2.04718 0.00457 0.01817 0.02801 0.04614 2.09332 A12 2.12139 -0.00260 0.00150 -0.01764 -0.01617 2.10521 A13 2.08508 0.00239 -0.01190 0.02307 0.01132 2.09640 A14 2.12971 -0.00323 -0.00375 -0.01938 -0.02322 2.10649 A15 2.06836 0.00084 0.01563 -0.00371 0.01184 2.08021 A16 2.08796 0.00219 -0.01034 0.02041 0.00956 2.09752 A17 2.12924 -0.00320 -0.00394 -0.01928 -0.02296 2.10628 A18 2.06598 0.00101 0.01427 -0.00114 0.01338 2.07936 A19 2.24893 -0.02354 -0.11220 -0.09830 -0.22558 2.02334 A20 2.00689 -0.00104 -0.02567 0.00307 -0.03215 1.97474 A21 1.80219 0.00775 0.01317 0.04716 0.06778 1.86996 A22 1.66408 0.00667 0.02596 0.03973 0.05692 1.72100 A23 1.60765 0.01777 0.13601 0.04861 0.20442 1.81207 A24 2.13500 -0.00919 -0.02013 -0.05752 -0.07535 2.05965 A25 2.03553 0.00453 0.00346 0.01869 0.02016 2.05569 A26 2.37991 -0.02552 -0.11186 -0.10347 -0.22644 2.15347 A27 1.66232 0.01443 0.01969 0.05342 0.08583 1.74816 A28 1.72956 0.01377 0.07733 0.05463 0.13985 1.86942 A29 2.15033 -0.02753 -0.10096 -0.10280 -0.20363 1.94670 A30 1.47051 0.01059 0.07548 0.04303 0.15639 1.62690 A31 1.97631 -0.01674 -0.10774 -0.07238 -0.17631 1.80001 A32 1.83442 -0.02159 -0.04316 -0.01970 -0.06444 1.76998 A33 2.17487 0.02154 0.07433 0.01863 0.06504 2.23990 A34 2.32408 -0.01995 -0.04778 -0.03163 -0.07662 2.24747 D1 -0.02243 0.00078 -0.00773 -0.00623 -0.01317 -0.03560 D2 -3.11436 0.00097 0.01130 0.00843 0.02006 -3.09429 D3 3.12349 0.00032 -0.00624 -0.00518 -0.01100 3.11249 D4 0.03156 0.00051 0.01279 0.00948 0.02223 0.05379 D5 0.01112 -0.00004 0.00447 0.00579 0.00999 0.02111 D6 -3.13396 -0.00017 0.00306 0.00246 0.00522 -3.12874 D7 -3.13500 0.00046 0.00293 0.00483 0.00795 -3.12704 D8 0.00311 0.00033 0.00151 0.00149 0.00318 0.00629 D9 0.01759 -0.00108 0.00483 0.00037 0.00430 0.02189 D10 -3.07810 -0.00035 0.03206 0.02124 0.05152 -3.02658 D11 3.10831 -0.00181 -0.01543 -0.01307 -0.02871 3.07961 D12 0.01262 -0.00108 0.01180 0.00779 0.01851 0.03113 D13 0.02174 0.00330 0.03955 0.04443 0.08447 0.10621 D14 -2.44690 0.01159 0.07626 0.08029 0.14112 -2.30578 D15 2.31495 -0.01783 -0.07143 -0.03380 -0.09578 2.21917 D16 -3.06877 0.00384 0.05895 0.05918 0.11716 -2.95161 D17 0.74577 0.01213 0.09565 0.09504 0.17382 0.91958 D18 -0.77557 -0.01729 -0.05204 -0.01904 -0.06308 -0.83865 D19 -0.00185 0.00068 0.00156 0.00599 0.00816 0.00631 D20 -3.13767 0.00016 0.00329 0.00437 0.00788 -3.12979 D21 3.09547 0.00031 -0.02433 -0.01601 -0.03933 3.05614 D22 -0.04035 -0.00021 -0.02259 -0.01763 -0.03961 -0.07996 D23 -0.94974 -0.01359 -0.12337 -0.06886 -0.17528 -1.12502 D24 -3.05267 0.00064 0.00056 -0.03784 -0.04245 -3.09512 D25 0.86179 0.00705 0.03795 -0.00431 0.02625 0.88804 D26 2.23724 -0.01301 -0.09714 -0.04685 -0.12928 2.10796 D27 0.13431 0.00122 0.02679 -0.01582 0.00356 0.13786 D28 -2.23442 0.00763 0.06418 0.01770 0.07226 -2.16216 D29 -0.00962 0.00003 -0.00470 -0.00684 -0.01135 -0.02097 D30 3.14090 -0.00041 -0.00161 -0.00369 -0.00553 3.13537 D31 3.12595 0.00059 -0.00647 -0.00501 -0.01087 3.11508 D32 -0.00672 0.00016 -0.00338 -0.00186 -0.00504 -0.01176 D33 0.00501 -0.00034 0.00155 0.00103 0.00225 0.00725 D34 -3.13323 -0.00020 0.00293 0.00429 0.00703 -3.12620 D35 3.13799 0.00007 -0.00149 -0.00210 -0.00367 3.13432 D36 -0.00025 0.00020 -0.00011 0.00116 0.00111 0.00086 D37 3.11691 0.00703 0.02141 0.04161 0.04467 -3.12160 D38 -0.73811 0.00146 -0.02768 -0.01680 -0.04165 -0.77976 D39 -0.88309 -0.00982 -0.05510 -0.03380 -0.08879 -0.97188 D40 1.54507 -0.01539 -0.10419 -0.09221 -0.17511 1.36996 D41 0.82175 0.00843 0.06380 0.03770 0.08756 0.90931 D42 -3.03328 0.00287 0.01471 -0.02071 0.00124 -3.03203 D43 0.87291 -0.01166 -0.01234 -0.00427 -0.01895 0.85396 D44 3.08467 -0.00942 -0.05615 0.00607 -0.04139 3.04328 D45 -1.50335 0.01443 0.10637 0.10123 0.18004 -1.32331 D46 -0.09747 0.00531 0.03292 0.00926 0.04071 -0.05676 D47 2.22483 -0.02518 -0.11410 -0.10998 -0.23826 1.98657 Item Value Threshold Converged? Maximum Force 0.122878 0.000450 NO RMS Force 0.018717 0.000300 NO Maximum Displacement 0.455411 0.001800 NO RMS Displacement 0.107968 0.001200 NO Predicted change in Energy=-7.309434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711364 1.420127 0.049146 2 6 0 -0.523593 0.721835 0.108869 3 6 0 -0.528600 -0.667357 0.097348 4 6 0 0.688751 -1.395606 0.053213 5 6 0 1.900354 -0.704936 0.028849 6 6 0 1.910968 0.710095 0.022424 7 1 0 0.712263 2.513100 0.030661 8 1 0 0.670320 -2.488074 0.033423 9 1 0 2.846529 -1.243212 0.000759 10 1 0 2.865340 1.232933 -0.011309 11 6 0 -1.782698 -1.394635 0.013747 12 1 0 -2.476987 -1.271733 0.879486 13 6 0 -1.749346 1.455559 0.077141 14 1 0 -1.694197 2.521260 -0.093074 15 1 0 -2.562807 1.285560 0.769353 16 1 0 -1.654701 -2.475698 0.059588 17 16 0 -2.698056 -0.712700 -1.369880 18 8 0 -3.950876 -1.485794 -1.355722 19 8 0 -2.520745 0.681489 -1.164389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419964 0.000000 3 C 2.428461 1.389248 0.000000 4 C 2.815827 2.440580 1.419239 0.000000 5 C 2.435159 2.813822 2.430211 1.394849 0.000000 6 C 1.394241 2.436124 2.802585 2.434901 1.415086 7 H 1.093130 2.177633 3.414600 3.908842 3.430353 8 H 3.908448 3.425585 2.180942 1.092802 2.166238 9 H 3.413889 3.902668 3.425264 2.163789 1.088934 10 H 2.162940 3.429363 3.891239 3.413345 2.165213 11 C 3.760915 2.464516 1.452130 2.471763 3.747103 12 H 4.254545 2.895498 2.184770 3.274136 4.495104 13 C 2.461124 1.428925 2.448958 3.751536 4.241506 14 H 2.649424 2.156160 3.400316 4.587121 4.831563 15 H 3.355146 2.216398 2.898874 4.274826 4.942694 16 H 4.558051 3.392058 2.130641 2.580389 3.971771 17 S 4.264590 2.995476 2.619418 3.736577 4.806441 18 O 5.670495 4.331850 3.806996 4.849676 6.063305 19 O 3.530551 2.368846 2.716616 4.012199 4.784570 6 7 8 9 10 6 C 0.000000 7 H 2.165130 0.000000 8 H 3.430396 5.001351 0.000000 9 H 2.165907 4.320401 2.507316 0.000000 10 H 1.088725 2.505261 4.320418 2.476246 0.000000 11 C 4.251251 4.636325 2.685757 4.631721 5.339382 12 H 4.890435 5.021631 3.478628 5.395628 5.967188 13 C 3.735854 2.679565 4.626978 5.330221 4.620900 14 H 4.036196 2.409653 5.540791 5.899004 4.738761 15 H 4.572060 3.574718 5.023447 6.020493 5.484249 16 H 4.781701 5.521908 2.325201 4.667286 5.847200 17 S 5.020554 4.898732 4.057976 5.736071 6.048353 18 O 6.409558 6.297466 4.928462 6.935675 7.460544 19 O 4.587966 3.903241 4.654436 5.819766 5.535666 11 12 13 14 15 11 C 0.000000 12 H 1.116533 0.000000 13 C 2.851093 2.934508 0.000000 14 H 3.918351 3.993172 1.080617 0.000000 15 H 2.891877 2.561101 1.081562 1.739315 0.000000 16 H 1.089579 1.672698 3.932435 4.999446 3.933889 17 S 1.793695 2.328312 2.774034 3.618903 2.930469 18 O 2.566077 2.685949 3.943524 4.769000 3.758068 19 O 2.498601 2.827439 1.653976 2.283781 2.026333 16 17 18 19 16 H 0.000000 17 S 2.498026 0.000000 18 O 2.873226 1.472220 0.000000 19 O 3.495137 1.420361 2.603650 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 2.116500 1.202684 -0.079142 2 6 0 0.823012 0.784199 0.330803 3 6 0 0.531626 -0.572029 0.406648 4 6 0 1.521192 -1.543381 0.104201 5 6 0 2.800182 -1.127109 -0.265263 6 6 0 3.097514 0.253040 -0.361447 7 1 0 2.335781 2.270174 -0.164672 8 1 0 1.275593 -2.606912 0.157107 9 1 0 3.576580 -1.854929 -0.496047 10 1 0 4.096889 0.560119 -0.665213 11 6 0 -0.822796 -1.015778 0.684695 12 1 0 -1.230254 -0.741481 1.687383 13 6 0 -0.192922 1.762148 0.561717 14 1 0 0.032917 2.790341 0.317690 15 1 0 -0.817462 1.774453 1.444652 16 1 0 -0.910867 -2.098918 0.763654 17 16 0 -1.904592 -0.164278 -0.465090 18 8 0 -3.241969 -0.652362 -0.090083 19 8 0 -1.399474 1.161482 -0.396965 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3491900 0.7249874 0.5946035 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 343.3252694366 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.004267 -0.002983 -0.001351 Ang= -0.62 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209090735423E-01 A.U. after 19 cycles NFock= 18 Conv=0.26D-08 -V/T= 0.9994 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 0.010245729 -0.006054775 0.001247667 2 6 0.031494111 0.009315831 0.005728537 3 6 0.017471573 -0.019171893 0.003985708 4 6 0.011037509 0.007810162 0.000353536 5 6 -0.008611698 0.000121250 -0.000252897 6 6 -0.007576511 0.000483196 0.000327940 7 1 0.000556187 -0.002779791 -0.000001260 8 1 0.000329229 0.003305026 0.000434666 9 1 -0.000728806 -0.000313579 0.000248516 10 1 -0.000984104 0.000263448 0.000089789 11 6 -0.000880334 -0.013666571 0.032579877 12 1 0.004028291 0.002660108 0.004628273 13 6 -0.053349806 -0.011364791 -0.026974064 14 1 -0.002064204 0.003945675 -0.013080215 15 1 0.001138835 -0.002323991 0.015111743 16 1 -0.001304145 -0.009406879 -0.008736761 17 16 -0.047986908 -0.099161698 -0.054150676 18 8 0.010300538 0.007541918 0.004923882 19 8 0.036884515 0.128797354 0.033535737 ------------------------------------------------------------------- Cartesian Forces: Max 0.128797354 RMS 0.027208639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104237499 RMS 0.013365041 Search for a local minimum. Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -6.72D-02 DEPred=-7.31D-02 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 1.4270D+00 2.5521D+00 Trust test= 9.19D-01 RLast= 8.51D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01474 0.01565 0.01782 0.01963 0.02049 Eigenvalues --- 0.02077 0.02085 0.02311 0.02433 0.04467 Eigenvalues --- 0.05781 0.06338 0.07159 0.07851 0.09190 Eigenvalues --- 0.09730 0.10567 0.12211 0.12419 0.12678 Eigenvalues --- 0.15966 0.15999 0.16000 0.16018 0.17122 Eigenvalues --- 0.20672 0.21986 0.22028 0.23020 0.23655 Eigenvalues --- 0.24591 0.33300 0.34024 0.34731 0.34809 Eigenvalues --- 0.34959 0.34965 0.35115 0.35799 0.36012 Eigenvalues --- 0.36060 0.36907 0.38510 0.49803 0.52776 Eigenvalues --- 0.53410 0.55194 0.57366 1.07795 1.14072 Eigenvalues --- 3.16953 RFO step: Lambda=-2.01373032D-02 EMin= 1.47415116D-02 Quartic linear search produced a step of 0.20638. Iteration 1 RMS(Cart)= 0.04676928 RMS(Int)= 0.00307947 Iteration 2 RMS(Cart)= 0.00232603 RMS(Int)= 0.00199759 Iteration 3 RMS(Cart)= 0.00000650 RMS(Int)= 0.00199758 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00199758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68334 -0.00020 0.00424 -0.02348 -0.01938 2.66396 R2 2.63473 -0.01058 0.00811 -0.02026 -0.01216 2.62257 R3 2.06572 -0.00278 0.00139 -0.00918 -0.00778 2.05793 R4 2.62530 0.02345 -0.00297 0.02766 0.02491 2.65020 R5 2.70028 0.03783 -0.03120 0.06245 0.03078 2.73106 R6 2.68197 -0.00106 0.00604 -0.02438 -0.01834 2.66364 R7 2.74413 0.02259 -0.03822 0.04054 0.00313 2.74726 R8 2.63588 -0.01010 0.00798 -0.02012 -0.01199 2.62389 R9 2.06510 -0.00332 0.00101 -0.01064 -0.00963 2.05547 R10 2.67412 -0.00470 -0.00041 -0.02067 -0.02094 2.65318 R11 2.05779 -0.00048 0.00038 -0.00138 -0.00100 2.05679 R12 2.05739 -0.00074 -0.00001 -0.00225 -0.00226 2.05513 R13 2.10994 0.00138 -0.02943 0.00012 -0.02931 2.08063 R14 2.05901 0.00881 -0.00627 0.01947 0.01319 2.07220 R15 3.38959 0.03895 0.02120 0.06971 0.09064 3.48023 R16 2.04207 0.00585 -0.00285 0.01370 0.01085 2.05292 R17 2.04386 0.00918 -0.02615 0.01944 -0.00670 2.03715 R18 3.12556 -0.03420 -0.00654 -0.00573 -0.01227 3.11330 R19 2.78209 -0.01268 -0.01858 -0.00740 -0.02598 2.75611 R20 2.68409 0.10424 0.01766 0.05145 0.06875 2.75284 A1 2.09286 0.00250 -0.00477 0.00529 0.00025 2.09310 A2 2.08647 -0.00068 0.00879 -0.00175 0.00718 2.09365 A3 2.10384 -0.00183 -0.00403 -0.00356 -0.00744 2.09639 A4 2.08809 -0.00442 0.00257 -0.00384 -0.00086 2.08723 A5 2.08588 0.00238 0.00063 0.01498 0.01638 2.10225 A6 2.10619 0.00199 -0.00360 -0.01163 -0.01655 2.08965 A7 2.10630 -0.00662 0.00400 -0.01243 -0.00874 2.09756 A8 2.09949 -0.00094 -0.00600 -0.01800 -0.02410 2.07539 A9 2.07372 0.00757 0.00143 0.03045 0.03210 2.10583 A10 2.08464 0.00316 -0.00618 0.00778 0.00159 2.08623 A11 2.09332 -0.00131 0.00952 -0.00413 0.00538 2.09870 A12 2.10521 -0.00185 -0.00334 -0.00362 -0.00696 2.09825 A13 2.09640 0.00315 0.00234 0.00340 0.00588 2.10228 A14 2.10649 -0.00223 -0.00479 -0.00660 -0.01147 2.09502 A15 2.08021 -0.00092 0.00244 0.00324 0.00561 2.08581 A16 2.09752 0.00224 0.00197 -0.00036 0.00160 2.09912 A17 2.10628 -0.00184 -0.00474 -0.00492 -0.00965 2.09662 A18 2.07936 -0.00040 0.00276 0.00527 0.00803 2.08740 A19 2.02334 -0.00661 -0.04656 -0.04080 -0.09018 1.93316 A20 1.97474 0.00351 -0.00664 0.02871 0.02111 1.99585 A21 1.86996 0.00377 0.01399 0.01731 0.03318 1.90314 A22 1.72100 0.00298 0.01175 0.03320 0.04542 1.76643 A23 1.81207 0.00245 0.04219 0.01898 0.06514 1.87720 A24 2.05965 -0.00726 -0.01555 -0.06375 -0.07869 1.98097 A25 2.05569 0.00167 0.00416 0.00936 0.01384 2.06952 A26 2.15347 -0.00901 -0.04673 -0.04736 -0.09690 2.05657 A27 1.74816 0.00966 0.01771 0.02432 0.04432 1.79247 A28 1.86942 0.00466 0.02886 0.04229 0.07436 1.94378 A29 1.94670 -0.01559 -0.04202 -0.09001 -0.13144 1.81525 A30 1.62690 0.00776 0.03228 0.05065 0.09273 1.71963 A31 1.80001 0.00122 -0.03639 -0.01215 -0.04881 1.75120 A32 1.76998 -0.00921 -0.01330 -0.00634 -0.02027 1.74971 A33 2.23990 0.00031 0.01342 -0.01511 -0.00750 2.23240 A34 2.24747 -0.00535 -0.01581 -0.01641 -0.03094 2.21652 D1 -0.03560 0.00058 -0.00272 -0.00476 -0.00720 -0.04279 D2 -3.09429 0.00121 0.00414 0.00242 0.00681 -3.08749 D3 3.11249 0.00018 -0.00227 -0.00230 -0.00443 3.10806 D4 0.05379 0.00082 0.00459 0.00489 0.00958 0.06337 D5 0.02111 0.00028 0.00206 0.00478 0.00681 0.02792 D6 -3.12874 -0.00004 0.00108 0.00387 0.00486 -3.12388 D7 -3.12704 0.00068 0.00164 0.00231 0.00409 -3.12295 D8 0.00629 0.00037 0.00066 0.00139 0.00214 0.00843 D9 0.02189 -0.00114 0.00089 0.00081 0.00138 0.02327 D10 -3.02658 -0.00157 0.01063 -0.00112 0.00834 -3.01825 D11 3.07961 -0.00177 -0.00592 -0.00516 -0.01093 3.06867 D12 0.03113 -0.00220 0.00382 -0.00709 -0.00398 0.02715 D13 0.10621 0.00302 0.01743 0.06815 0.08558 0.19179 D14 -2.30578 0.00509 0.02912 0.04364 0.06840 -2.23738 D15 2.21917 -0.00854 -0.01977 -0.02157 -0.03931 2.17986 D16 -2.95161 0.00398 0.02418 0.07501 0.09884 -2.85277 D17 0.91958 0.00604 0.03587 0.05050 0.08166 1.00124 D18 -0.83865 -0.00759 -0.01302 -0.01471 -0.02605 -0.86470 D19 0.00631 0.00084 0.00168 0.00304 0.00487 0.01117 D20 -3.12979 0.00010 0.00163 -0.00395 -0.00236 -3.13215 D21 3.05614 0.00083 -0.00812 0.00243 -0.00521 3.05093 D22 -0.07996 0.00008 -0.00817 -0.00456 -0.01244 -0.09240 D23 -1.12502 -0.00290 -0.03617 -0.01255 -0.04567 -1.17069 D24 -3.09512 -0.00483 -0.00876 -0.04867 -0.05765 3.13041 D25 0.88804 -0.00103 0.00542 -0.00030 0.00374 0.89178 D26 2.10796 -0.00257 -0.02668 -0.01223 -0.03650 2.07146 D27 0.13786 -0.00450 0.00073 -0.04835 -0.04849 0.08938 D28 -2.16216 -0.00071 0.01491 0.00002 0.01291 -2.14925 D29 -0.02097 -0.00016 -0.00234 -0.00317 -0.00546 -0.02643 D30 3.13537 -0.00048 -0.00114 -0.00596 -0.00715 3.12822 D31 3.11508 0.00060 -0.00224 0.00387 0.00181 3.11689 D32 -0.01176 0.00027 -0.00104 0.00108 0.00012 -0.01164 D33 0.00725 -0.00036 0.00046 -0.00068 -0.00033 0.00693 D34 -3.12620 -0.00005 0.00145 0.00028 0.00169 -3.12451 D35 3.13432 -0.00005 -0.00076 0.00199 0.00121 3.13553 D36 0.00086 0.00026 0.00023 0.00294 0.00323 0.00409 D37 -3.12160 0.00420 0.00922 0.02802 0.03392 -3.08769 D38 -0.77976 0.00036 -0.00859 0.00123 -0.00611 -0.78586 D39 -0.97188 -0.00030 -0.01832 -0.00061 -0.01849 -0.99038 D40 1.36996 -0.00413 -0.03614 -0.02740 -0.05852 1.31145 D41 0.90931 0.00177 0.01807 0.02436 0.03926 0.94857 D42 -3.03203 -0.00207 0.00026 -0.00243 -0.00076 -3.03279 D43 0.85396 -0.00144 -0.00391 0.02625 0.02344 0.87740 D44 3.04328 -0.00135 -0.00854 0.00715 0.00118 3.04446 D45 -1.32331 0.00401 0.03716 0.05752 0.08570 -1.23761 D46 -0.05676 -0.00201 0.00840 -0.02340 -0.01581 -0.07257 D47 1.98657 -0.00921 -0.04917 -0.05650 -0.10727 1.87930 Item Value Threshold Converged? Maximum Force 0.104237 0.000450 NO RMS Force 0.013365 0.000300 NO Maximum Displacement 0.191026 0.001800 NO RMS Displacement 0.046940 0.001200 NO Predicted change in Energy=-1.455493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712248 1.411463 0.058055 2 6 0 -0.513357 0.717229 0.114694 3 6 0 -0.516179 -0.685124 0.100460 4 6 0 0.700347 -1.395810 0.058281 5 6 0 1.900605 -0.697863 0.044454 6 6 0 1.907310 0.706119 0.040182 7 1 0 0.720038 2.500246 0.037140 8 1 0 0.699162 -2.483333 0.038339 9 1 0 2.845012 -1.238533 0.024535 10 1 0 2.855134 1.238681 0.013170 11 6 0 -1.786951 -1.384447 0.002605 12 1 0 -2.388406 -1.230110 0.911825 13 6 0 -1.765692 1.436931 0.066517 14 1 0 -1.749300 2.491424 -0.194160 15 1 0 -2.492899 1.233745 0.835935 16 1 0 -1.701478 -2.477554 -0.013422 17 16 0 -2.740858 -0.701512 -1.417033 18 8 0 -3.977492 -1.464676 -1.292702 19 8 0 -2.543960 0.725336 -1.199241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409708 0.000000 3 C 2.430331 1.402428 0.000000 4 C 2.807299 2.437456 1.409535 0.000000 5 C 2.421081 2.799041 2.417466 1.388504 0.000000 6 C 1.387805 2.421839 2.795083 2.423881 1.404004 7 H 1.089012 2.169430 3.417429 3.896163 3.409060 8 H 3.894868 3.423395 2.171283 1.087706 2.152071 9 H 3.401806 3.887386 3.407291 2.150689 1.088405 10 H 2.150309 3.410124 3.882576 3.403776 2.159237 11 C 3.750491 2.460010 1.453785 2.487947 3.751163 12 H 4.161837 2.818396 2.112003 3.208798 4.408087 13 C 2.478086 1.445212 2.462835 3.755775 4.242590 14 H 2.699842 2.184197 3.420211 4.601640 4.852864 15 H 3.302976 2.169232 2.851387 4.209053 4.864199 16 H 4.577732 3.410965 2.151908 2.635160 4.018165 17 S 4.308653 3.052995 2.693000 3.807951 4.866122 18 O 5.664838 4.329170 3.811731 4.869505 6.076843 19 O 3.557310 2.418644 2.791149 4.075064 4.829744 6 7 8 9 10 6 C 0.000000 7 H 2.151399 0.000000 8 H 3.410606 4.983623 0.000000 9 H 2.158982 4.300482 2.480804 0.000000 10 H 1.087530 2.480071 4.301423 2.477261 0.000000 11 C 4.244932 4.623529 2.718380 4.634313 5.331966 12 H 4.791860 4.933868 3.444797 5.308109 5.864914 13 C 3.745094 2.703767 4.630851 5.330898 4.625385 14 H 4.075908 2.480163 5.549526 5.921833 4.776312 15 H 4.502605 3.544723 4.964080 5.938335 5.410954 16 H 4.812691 5.535773 2.401205 4.712450 5.879950 17 S 5.070540 4.933931 4.138446 5.793829 6.093025 18 O 6.412475 6.289346 4.967940 6.952181 7.463124 19 O 4.620643 3.915689 4.727050 5.864762 5.557308 11 12 13 14 15 11 C 0.000000 12 H 1.101022 0.000000 13 C 2.822182 2.866257 0.000000 14 H 3.881045 3.934651 1.086359 0.000000 15 H 2.836853 2.467238 1.078016 1.787677 0.000000 16 H 1.096560 1.698254 3.915828 4.972494 3.888637 17 S 1.841659 2.413963 2.779354 3.559979 2.980364 18 O 2.546120 2.727665 3.893438 4.671442 3.743874 19 O 2.543360 2.881765 1.647486 2.181912 2.098339 16 17 18 19 16 H 0.000000 17 S 2.490935 0.000000 18 O 2.800486 1.458472 0.000000 19 O 3.517733 1.456742 2.619142 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 2.115521 1.209143 -0.063350 2 6 0 0.836781 0.774995 0.341144 3 6 0 0.558167 -0.598223 0.399883 4 6 0 1.559382 -1.538593 0.083559 5 6 0 2.826073 -1.095780 -0.273304 6 6 0 3.103836 0.278281 -0.350984 7 1 0 2.328771 2.274227 -0.141245 8 1 0 1.341938 -2.603711 0.120259 9 1 0 3.608829 -1.815000 -0.507058 10 1 0 4.096302 0.609769 -0.647375 11 6 0 -0.804666 -1.028071 0.667104 12 1 0 -1.105610 -0.757415 1.691031 13 6 0 -0.220169 1.731514 0.578980 14 1 0 -0.068140 2.761615 0.269215 15 1 0 -0.745969 1.677366 1.518512 16 1 0 -0.940237 -2.116061 0.685646 17 16 0 -1.945232 -0.165553 -0.493449 18 8 0 -3.230079 -0.665108 -0.017262 19 8 0 -1.425137 1.192416 -0.406737 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3458631 0.7150267 0.5887719 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 342.6848057677 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.005299 -0.001839 -0.003421 Ang= -0.75 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.394026353777E-01 A.U. after 18 cycles NFock= 17 Conv=0.30D-08 -V/T= 0.9989 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 0.002863574 0.000341942 0.002034800 2 6 0.019127329 0.002682573 -0.000678731 3 6 0.010642299 -0.005103718 -0.003818123 4 6 0.004393018 0.001448889 0.001425796 5 6 0.001052522 -0.002728945 -0.000086940 6 6 0.001748026 0.002677397 0.000108958 7 1 -0.000279984 0.000185607 -0.000032593 8 1 -0.000566140 -0.000131495 0.000128993 9 1 0.000890915 -0.000400161 0.000037843 10 1 0.000776231 0.000329271 0.000010330 11 6 0.001600695 -0.010733256 0.017575189 12 1 -0.005966095 0.000738823 0.004270295 13 6 -0.043311149 -0.015435667 -0.037087996 14 1 -0.000400256 0.001430885 -0.005372823 15 1 -0.004364285 0.000366372 0.010135758 16 1 -0.000780798 -0.003878219 -0.006388124 17 16 -0.021999667 -0.080590936 -0.027205544 18 8 -0.002116260 0.003660856 0.001599757 19 8 0.036690024 0.105139784 0.043343156 ------------------------------------------------------------------- Cartesian Forces: Max 0.105139784 RMS 0.021676633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081987600 RMS 0.010416355 Search for a local minimum. Step number 7 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.85D-02 DEPred=-1.46D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.4000D+00 1.1878D+00 Trust test= 1.27D+00 RLast= 3.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01481 0.01566 0.01785 0.01957 0.02040 Eigenvalues --- 0.02069 0.02080 0.02316 0.02430 0.04463 Eigenvalues --- 0.05344 0.06208 0.07386 0.07747 0.09826 Eigenvalues --- 0.10277 0.11067 0.12296 0.12522 0.12740 Eigenvalues --- 0.15984 0.15999 0.16000 0.16024 0.16635 Eigenvalues --- 0.20172 0.21991 0.22086 0.22869 0.23687 Eigenvalues --- 0.24522 0.33239 0.34012 0.34774 0.34809 Eigenvalues --- 0.34912 0.34965 0.35011 0.35747 0.35991 Eigenvalues --- 0.36058 0.36616 0.39814 0.49058 0.52631 Eigenvalues --- 0.53178 0.54021 0.59795 0.78802 1.14986 Eigenvalues --- 2.84915 RFO step: Lambda=-1.08972938D-02 EMin= 1.48081808D-02 Quartic linear search produced a step of 0.84542. Iteration 1 RMS(Cart)= 0.05385935 RMS(Int)= 0.00281630 Iteration 2 RMS(Cart)= 0.00233857 RMS(Int)= 0.00150838 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00150838 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150838 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66396 0.00436 -0.01639 0.00966 -0.00680 2.65716 R2 2.62257 0.00202 -0.01028 0.01735 0.00701 2.62958 R3 2.05793 0.00018 -0.00658 0.00475 -0.00183 2.05610 R4 2.65020 0.01477 0.02106 0.01083 0.03255 2.68276 R5 2.73106 0.02693 0.02602 0.03191 0.05796 2.78901 R6 2.66364 0.00447 -0.01550 0.01279 -0.00266 2.66098 R7 2.74726 0.01938 0.00264 0.02503 0.02831 2.77557 R8 2.62389 0.00190 -0.01014 0.01601 0.00596 2.62986 R9 2.05547 0.00013 -0.00814 0.00523 -0.00291 2.05255 R10 2.65318 0.00313 -0.01770 0.01955 0.00188 2.65506 R11 2.05679 0.00097 -0.00084 0.00574 0.00489 2.06168 R12 2.05513 0.00084 -0.00191 0.00527 0.00336 2.05849 R13 2.08063 0.00689 -0.02478 0.02026 -0.00452 2.07611 R14 2.07220 0.00390 0.01115 0.00171 0.01286 2.08506 R15 3.48023 0.01585 0.07663 0.01610 0.09201 3.57225 R16 2.05292 0.00267 0.00917 0.00221 0.01138 2.06430 R17 2.03715 0.01011 -0.00567 0.02501 0.01935 2.05650 R18 3.11330 -0.04476 -0.01037 -0.07467 -0.08483 3.02847 R19 2.75611 0.00002 -0.02196 -0.00126 -0.02322 2.73289 R20 2.75284 0.08199 0.05812 0.03282 0.09031 2.84315 A1 2.09310 0.00212 0.00021 0.00551 0.00563 2.09873 A2 2.09365 -0.00135 0.00607 -0.00740 -0.00129 2.09236 A3 2.09639 -0.00077 -0.00629 0.00191 -0.00433 2.09206 A4 2.08723 -0.00189 -0.00073 0.00212 0.00155 2.08878 A5 2.10225 -0.00025 0.01385 0.00440 0.01817 2.12042 A6 2.08965 0.00217 -0.01399 -0.00486 -0.01902 2.07063 A7 2.09756 -0.00357 -0.00739 -0.00555 -0.01329 2.08427 A8 2.07539 -0.00010 -0.02037 -0.00604 -0.02625 2.04915 A9 2.10583 0.00380 0.02714 0.01480 0.04178 2.14760 A10 2.08623 0.00272 0.00135 0.00819 0.00967 2.09590 A11 2.09870 -0.00195 0.00455 -0.01040 -0.00594 2.09276 A12 2.09825 -0.00078 -0.00589 0.00220 -0.00379 2.09446 A13 2.10228 0.00053 0.00497 -0.00449 0.00063 2.10291 A14 2.09502 -0.00017 -0.00969 0.00379 -0.00598 2.08904 A15 2.08581 -0.00036 0.00474 0.00076 0.00541 2.09122 A16 2.09912 0.00011 0.00135 -0.00542 -0.00407 2.09505 A17 2.09662 0.00004 -0.00816 0.00457 -0.00359 2.09304 A18 2.08740 -0.00015 0.00679 0.00087 0.00766 2.09506 A19 1.93316 0.00104 -0.07624 0.03068 -0.04674 1.88642 A20 1.99585 0.00332 0.01785 0.01847 0.03567 2.03152 A21 1.90314 -0.00066 0.02805 -0.01828 0.01128 1.91442 A22 1.76643 0.00141 0.03840 0.01924 0.06035 1.82678 A23 1.87720 -0.00198 0.05507 -0.01849 0.03792 1.91512 A24 1.98097 -0.00322 -0.06652 -0.02893 -0.09486 1.88611 A25 2.06952 -0.00102 0.01170 -0.02426 -0.01265 2.05687 A26 2.05657 -0.00106 -0.08192 0.01660 -0.06801 1.98856 A27 1.79247 0.00458 0.03747 0.00085 0.03777 1.83025 A28 1.94378 0.00097 0.06287 0.00482 0.07155 2.01533 A29 1.81525 -0.00735 -0.11112 -0.02302 -0.13386 1.68139 A30 1.71963 0.00436 0.07839 0.02898 0.11384 1.83347 A31 1.75120 0.00539 -0.04126 0.01856 -0.02385 1.72735 A32 1.74971 -0.00659 -0.01714 0.00516 -0.01399 1.73572 A33 2.23240 -0.00200 -0.00634 -0.02621 -0.03427 2.19814 A34 2.21652 -0.00088 -0.02616 -0.00455 -0.02954 2.18699 D1 -0.04279 0.00095 -0.00609 0.00943 0.00395 -0.03885 D2 -3.08749 0.00040 0.00575 -0.01005 -0.00374 -3.09123 D3 3.10806 0.00049 -0.00374 0.00663 0.00312 3.11119 D4 0.06337 -0.00006 0.00810 -0.01285 -0.00456 0.05881 D5 0.02792 -0.00017 0.00575 -0.00447 0.00117 0.02908 D6 -3.12388 -0.00026 0.00411 -0.00219 0.00171 -3.12217 D7 -3.12295 0.00029 0.00345 -0.00171 0.00200 -3.12095 D8 0.00843 0.00020 0.00181 0.00057 0.00255 0.01098 D9 0.02327 -0.00111 0.00117 -0.00692 -0.00639 0.01688 D10 -3.01825 -0.00282 0.00705 -0.04421 -0.03797 -3.05622 D11 3.06867 -0.00070 -0.00924 0.01293 0.00313 3.07180 D12 0.02715 -0.00241 -0.00336 -0.02436 -0.02845 -0.00129 D13 0.19179 0.00112 0.07235 0.04805 0.11994 0.31173 D14 -2.23738 0.00234 0.05782 0.05012 0.10467 -2.13272 D15 2.17986 -0.00530 -0.03323 0.00829 -0.02457 2.15529 D16 -2.85277 0.00079 0.08356 0.02816 0.11122 -2.74155 D17 1.00124 0.00201 0.06903 0.03023 0.09595 1.09719 D18 -0.86470 -0.00563 -0.02202 -0.01160 -0.03329 -0.89799 D19 0.01117 0.00045 0.00412 -0.00076 0.00360 0.01477 D20 -3.13215 -0.00020 -0.00200 -0.00440 -0.00654 -3.13870 D21 3.05093 0.00196 -0.00440 0.03595 0.03288 3.08381 D22 -0.09240 0.00131 -0.01051 0.03231 0.02274 -0.06966 D23 -1.17069 0.00145 -0.03861 0.02633 -0.01144 -1.18213 D24 3.13041 -0.00303 -0.04874 -0.02935 -0.07751 3.05290 D25 0.89178 -0.00075 0.00317 0.01070 0.01356 0.90534 D26 2.07146 0.00017 -0.03086 -0.00993 -0.04081 2.03065 D27 0.08938 -0.00432 -0.04099 -0.06561 -0.10689 -0.01751 D28 -2.14925 -0.00204 0.01092 -0.02556 -0.01581 -2.16506 D29 -0.02643 0.00026 -0.00461 0.00600 0.00155 -0.02489 D30 3.12822 -0.00024 -0.00604 0.00020 -0.00594 3.12228 D31 3.11689 0.00091 0.00153 0.00965 0.01170 3.12860 D32 -0.01164 0.00042 0.00010 0.00385 0.00422 -0.00742 D33 0.00693 -0.00040 -0.00028 -0.00342 -0.00397 0.00296 D34 -3.12451 -0.00030 0.00143 -0.00571 -0.00445 -3.12897 D35 3.13553 0.00010 0.00102 0.00237 0.00344 3.13897 D36 0.00409 0.00019 0.00273 0.00008 0.00295 0.00704 D37 -3.08769 0.00351 0.02867 0.02410 0.05260 -3.03508 D38 -0.78586 0.00083 -0.00516 0.00506 0.00146 -0.78440 D39 -0.99038 0.00324 -0.01563 0.03977 0.02510 -0.96528 D40 1.31145 0.00056 -0.04947 0.02073 -0.02604 1.28541 D41 0.94857 0.00214 0.03319 0.03737 0.06837 1.01694 D42 -3.03279 -0.00054 -0.00064 0.01832 0.01723 -3.01556 D43 0.87740 0.00105 0.01982 0.03945 0.06112 0.93852 D44 3.04446 -0.00127 0.00100 0.00247 0.00678 3.05124 D45 -1.23761 -0.00078 0.07245 0.01113 0.07474 -1.16287 D46 -0.07257 -0.00266 -0.01337 -0.03169 -0.04545 -0.11802 D47 1.87930 -0.00232 -0.09069 -0.01493 -0.10511 1.77419 Item Value Threshold Converged? Maximum Force 0.081988 0.000450 NO RMS Force 0.010416 0.000300 NO Maximum Displacement 0.242296 0.001800 NO RMS Displacement 0.053799 0.001200 NO Predicted change in Energy=-1.098378D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716572 1.406499 0.068409 2 6 0 -0.501940 0.705537 0.100428 3 6 0 -0.496952 -0.713987 0.081926 4 6 0 0.731836 -1.401031 0.052349 5 6 0 1.928585 -0.690777 0.059236 6 6 0 1.923646 0.714200 0.065499 7 1 0 0.715900 2.494443 0.053785 8 1 0 0.744829 -2.486984 0.035312 9 1 0 2.877037 -1.229929 0.054484 10 1 0 2.864686 1.262826 0.058964 11 6 0 -1.796734 -1.393716 0.005697 12 1 0 -2.331622 -1.213495 0.948251 13 6 0 -1.797927 1.409180 0.040999 14 1 0 -1.803102 2.439340 -0.322377 15 1 0 -2.448239 1.209256 0.890365 16 1 0 -1.770716 -2.492155 -0.095140 17 16 0 -2.796577 -0.695935 -1.438894 18 8 0 -4.042179 -1.393823 -1.208943 19 8 0 -2.553818 0.772765 -1.220715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406110 0.000000 3 C 2.443212 1.419653 0.000000 4 C 2.807618 2.441749 1.408128 0.000000 5 C 2.422319 2.803363 2.425755 1.391660 0.000000 6 C 1.391515 2.425853 2.810567 2.427918 1.405000 7 H 1.088042 2.164600 3.430135 3.895507 3.408264 8 H 3.893726 3.427953 2.165112 1.086164 2.151327 9 H 3.408600 3.894306 3.413320 2.152015 1.090994 10 H 2.152933 3.412691 3.899862 3.412510 2.166298 11 C 3.763223 2.468264 1.468767 2.529011 3.791437 12 H 4.114606 2.783743 2.089507 3.197277 4.383257 13 C 2.514651 1.475882 2.490391 3.781152 4.277505 14 H 2.751042 2.208588 3.436998 4.616793 4.885565 15 H 3.275751 2.160050 2.856564 4.198660 4.843294 16 H 4.627403 3.445762 2.194473 2.734058 4.117478 17 S 4.362845 3.098225 2.757080 3.894954 4.956973 18 O 5.667376 4.319150 3.833687 4.937826 6.144313 19 O 3.571962 2.441340 2.852718 4.140242 4.885915 6 7 8 9 10 6 C 0.000000 7 H 2.151291 0.000000 8 H 3.411466 4.981545 0.000000 9 H 2.165343 4.305980 2.475250 0.000000 10 H 1.089306 2.476729 4.307601 2.492790 0.000000 11 C 4.276461 4.629624 2.766886 4.676895 5.365528 12 H 4.754216 4.882240 3.452503 5.284810 5.824483 13 C 3.785989 2.738118 4.652497 5.368460 4.664944 14 H 4.124949 2.547529 5.557747 5.958964 4.828855 15 H 4.476479 3.516155 4.958728 5.916662 5.377850 16 H 4.894367 5.574191 2.518931 4.818424 5.967460 17 S 5.150940 4.974344 4.233520 5.891113 6.174967 18 O 6.454381 6.273150 5.065434 7.035528 7.508006 19 O 4.658912 3.908910 4.804647 5.927149 5.589089 11 12 13 14 15 11 C 0.000000 12 H 1.098631 0.000000 13 C 2.803118 2.826015 0.000000 14 H 3.847075 3.903464 1.092382 0.000000 15 H 2.825342 2.426247 1.088254 1.843923 0.000000 16 H 1.103365 1.743057 3.903804 4.936834 3.889820 17 S 1.890351 2.486466 2.760234 3.473263 3.029281 18 O 2.552915 2.758987 3.802084 4.526876 3.704559 19 O 2.602095 2.949409 1.602596 2.036678 2.158316 16 17 18 19 16 H 0.000000 17 S 2.466672 0.000000 18 O 2.757977 1.446185 0.000000 19 O 3.541168 1.504532 2.628586 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 2.112139 1.228688 -0.033085 2 6 0 0.838266 0.761216 0.335514 3 6 0 0.584167 -0.635138 0.367846 4 6 0 1.620016 -1.534235 0.049312 5 6 0 2.884952 -1.054108 -0.276468 6 6 0 3.133329 0.328075 -0.320107 7 1 0 2.302427 2.298628 -0.086495 8 1 0 1.433594 -2.604102 0.068909 9 1 0 3.687571 -1.756993 -0.504550 10 1 0 4.123129 0.696049 -0.587461 11 6 0 -0.791041 -1.065683 0.651942 12 1 0 -1.022838 -0.801789 1.692912 13 6 0 -0.281416 1.689898 0.584694 14 1 0 -0.195914 2.707835 0.197664 15 1 0 -0.714911 1.602142 1.579017 16 1 0 -0.989000 -2.149243 0.587710 17 16 0 -1.988790 -0.180899 -0.512523 18 8 0 -3.236652 -0.642674 0.054096 19 8 0 -1.439083 1.216370 -0.417250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3517120 0.6987946 0.5779781 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 341.3242449878 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.006683 -0.000655 -0.005065 Ang= -0.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.533400232950E-01 A.U. after 18 cycles NFock= 17 Conv=0.27D-08 -V/T= 0.9985 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 -0.002253305 -0.000755655 0.001883840 2 6 0.006988824 -0.004128528 -0.003657759 3 6 0.003763847 0.006007403 -0.006434881 4 6 -0.002369729 0.001721891 0.001691213 5 6 0.001331278 0.001668997 0.000257005 6 6 0.001239004 -0.002081562 -0.000004487 7 1 -0.000345087 0.000787886 0.000012563 8 1 -0.000559664 -0.001114159 -0.000223497 9 1 -0.000265893 0.000761185 -0.000154121 10 1 -0.000169546 -0.000738360 0.000008540 11 6 0.005919966 -0.003927726 0.001683067 12 1 -0.008271234 -0.001472071 0.001372482 13 6 -0.024608657 -0.019676754 -0.041641039 14 1 0.002259621 0.003472765 0.004564619 15 1 -0.004414993 0.002781226 0.001562968 16 1 0.002169203 0.002168935 -0.001245003 17 16 0.001646772 -0.059355991 -0.006833050 18 8 -0.012929571 -0.000341660 0.001529322 19 8 0.030869163 0.074222179 0.045628218 ------------------------------------------------------------------- Cartesian Forces: Max 0.074222179 RMS 0.016449139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058212210 RMS 0.007765876 Search for a local minimum. Step number 8 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.39D-02 DEPred=-1.10D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-01 DXNew= 2.4000D+00 1.3446D+00 Trust test= 1.27D+00 RLast= 4.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01485 0.01561 0.01790 0.01957 0.02020 Eigenvalues --- 0.02036 0.02078 0.02312 0.02422 0.04402 Eigenvalues --- 0.04888 0.06615 0.07648 0.07833 0.09920 Eigenvalues --- 0.10785 0.11351 0.12315 0.12519 0.12819 Eigenvalues --- 0.15975 0.15999 0.16000 0.16024 0.16151 Eigenvalues --- 0.19630 0.21990 0.22074 0.22825 0.23730 Eigenvalues --- 0.24526 0.32645 0.34022 0.34708 0.34809 Eigenvalues --- 0.34884 0.34965 0.35013 0.35689 0.35931 Eigenvalues --- 0.36135 0.36295 0.40081 0.46298 0.51842 Eigenvalues --- 0.52969 0.56535 0.58502 0.66463 1.16012 Eigenvalues --- 2.65791 RFO step: Lambda=-8.15293677D-03 EMin= 1.48462682D-02 Quartic linear search produced a step of 0.49499. Iteration 1 RMS(Cart)= 0.04077788 RMS(Int)= 0.00139768 Iteration 2 RMS(Cart)= 0.00127511 RMS(Int)= 0.00065688 Iteration 3 RMS(Cart)= 0.00000123 RMS(Int)= 0.00065688 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65716 -0.00133 -0.00337 -0.00900 -0.01239 2.64477 R2 2.62958 0.00113 0.00347 -0.00172 0.00165 2.63123 R3 2.05610 0.00079 -0.00091 0.00094 0.00003 2.05613 R4 2.68276 0.00001 0.01611 -0.00513 0.01147 2.69423 R5 2.78901 0.00734 0.02869 0.01291 0.04153 2.83054 R6 2.66098 -0.00198 -0.00132 -0.01182 -0.01304 2.64794 R7 2.77557 0.00384 0.01401 -0.00109 0.01341 2.78897 R8 2.62986 0.00072 0.00295 -0.00264 0.00034 2.63020 R9 2.05255 0.00111 -0.00144 0.00171 0.00027 2.05282 R10 2.65506 -0.00262 0.00093 -0.01556 -0.01469 2.64037 R11 2.06168 -0.00061 0.00242 -0.00341 -0.00099 2.06069 R12 2.05849 -0.00052 0.00166 -0.00333 -0.00167 2.05682 R13 2.07611 0.00496 -0.00224 0.00675 0.00451 2.08063 R14 2.08506 -0.00199 0.00637 -0.00506 0.00131 2.08637 R15 3.57225 -0.00416 0.04555 0.00539 0.05048 3.62272 R16 2.06430 0.00175 0.00563 0.00939 0.01502 2.07932 R17 2.05650 0.00335 0.00958 0.00649 0.01607 2.07257 R18 3.02847 -0.04488 -0.04199 -0.08617 -0.12798 2.90049 R19 2.73289 0.01154 -0.01149 0.00284 -0.00865 2.72424 R20 2.84315 0.05821 0.04470 0.03149 0.07579 2.91895 A1 2.09873 0.00045 0.00279 -0.00064 0.00212 2.10085 A2 2.09236 -0.00058 -0.00064 0.00026 -0.00037 2.09199 A3 2.09206 0.00013 -0.00214 0.00042 -0.00172 2.09034 A4 2.08878 -0.00044 0.00076 -0.00008 0.00078 2.08955 A5 2.12042 -0.00339 0.00899 -0.00080 0.00789 2.12831 A6 2.07063 0.00393 -0.00941 0.00223 -0.00721 2.06342 A7 2.08427 -0.00013 -0.00658 -0.00024 -0.00728 2.07700 A8 2.04915 0.00317 -0.01299 0.00333 -0.00955 2.03959 A9 2.14760 -0.00290 0.02068 -0.00115 0.01875 2.16635 A10 2.09590 0.00072 0.00479 0.00087 0.00586 2.10176 A11 2.09276 -0.00094 -0.00294 -0.00255 -0.00560 2.08716 A12 2.09446 0.00021 -0.00188 0.00168 -0.00033 2.09413 A13 2.10291 -0.00038 0.00031 -0.00005 0.00032 2.10323 A14 2.08904 0.00074 -0.00296 0.00243 -0.00058 2.08845 A15 2.09122 -0.00035 0.00268 -0.00236 0.00027 2.09150 A16 2.09505 -0.00018 -0.00201 0.00065 -0.00144 2.09361 A17 2.09304 0.00066 -0.00178 0.00212 0.00038 2.09342 A18 2.09506 -0.00048 0.00379 -0.00277 0.00106 2.09612 A19 1.88642 0.00417 -0.02314 0.02326 -0.00034 1.88608 A20 2.03152 0.00075 0.01766 -0.00212 0.01439 2.04592 A21 1.91442 -0.00262 0.00558 -0.01063 -0.00430 1.91012 A22 1.82678 -0.00038 0.02987 0.00898 0.03924 1.86602 A23 1.91512 -0.00370 0.01877 -0.02006 -0.00148 1.91364 A24 1.88611 0.00155 -0.04695 -0.00016 -0.04688 1.83923 A25 2.05687 -0.00217 -0.00626 -0.02711 -0.03387 2.02300 A26 1.98856 0.00299 -0.03366 0.00492 -0.03110 1.95747 A27 1.83025 -0.00053 0.01870 0.00698 0.02458 1.85483 A28 2.01533 -0.00256 0.03542 -0.01813 0.01730 2.03263 A29 1.68139 0.00252 -0.06626 0.03850 -0.02755 1.65384 A30 1.83347 0.00027 0.05635 0.01226 0.07055 1.90401 A31 1.72735 0.00755 -0.01180 0.02040 0.00831 1.73566 A32 1.73572 -0.00594 -0.00693 0.00149 -0.00707 1.72865 A33 2.19814 -0.00177 -0.01696 -0.02803 -0.04517 2.15296 A34 2.18699 0.00177 -0.01462 0.00246 -0.01213 2.17485 D1 -0.03885 0.00129 0.00195 0.01716 0.01960 -0.01925 D2 -3.09123 -0.00023 -0.00185 -0.00078 -0.00215 -3.09337 D3 3.11119 0.00078 0.00155 0.01122 0.01294 3.12412 D4 0.05881 -0.00074 -0.00226 -0.00673 -0.00881 0.04999 D5 0.02908 -0.00056 0.00058 -0.00619 -0.00570 0.02338 D6 -3.12217 -0.00047 0.00085 -0.00548 -0.00480 -3.12697 D7 -3.12095 -0.00005 0.00099 -0.00025 0.00096 -3.11999 D8 0.01098 0.00005 0.00126 0.00047 0.00186 0.01285 D9 0.01688 -0.00107 -0.00316 -0.01617 -0.01985 -0.00297 D10 -3.05622 -0.00322 -0.01879 -0.04674 -0.06539 -3.12160 D11 3.07180 0.00004 0.00155 0.00111 0.00185 3.07365 D12 -0.00129 -0.00211 -0.01408 -0.02945 -0.04368 -0.04498 D13 0.31173 -0.00313 0.05937 -0.01131 0.04816 0.35989 D14 -2.13272 0.00014 0.05181 0.04942 0.09958 -2.03314 D15 2.15529 -0.00133 -0.01216 0.02806 0.01558 2.17087 D16 -2.74155 -0.00442 0.05505 -0.02897 0.02634 -2.71521 D17 1.09719 -0.00115 0.04749 0.03177 0.07776 1.17495 D18 -0.89799 -0.00263 -0.01648 0.01040 -0.00624 -0.90423 D19 0.01477 0.00012 0.00178 0.00435 0.00638 0.02115 D20 -3.13870 -0.00031 -0.00324 0.00389 0.00059 -3.13810 D21 3.08381 0.00266 0.01628 0.03691 0.05418 3.13800 D22 -0.06966 0.00222 0.01126 0.03645 0.04840 -0.02125 D23 -1.18213 0.00350 -0.00566 0.01656 0.01112 -1.17100 D24 3.05290 0.00049 -0.03837 -0.01053 -0.04896 3.00394 D25 0.90534 0.00001 0.00671 0.00004 0.00666 0.91200 D26 2.03065 0.00114 -0.02020 -0.01525 -0.03580 1.99485 D27 -0.01751 -0.00187 -0.05291 -0.04234 -0.09589 -0.11339 D28 -2.16506 -0.00236 -0.00783 -0.03177 -0.04027 -2.20533 D29 -0.02489 0.00061 0.00077 0.00666 0.00753 -0.01736 D30 3.12228 0.00005 -0.00294 0.00315 0.00010 3.12239 D31 3.12860 0.00105 0.00579 0.00715 0.01337 -3.14123 D32 -0.00742 0.00049 0.00209 0.00364 0.00594 -0.00148 D33 0.00296 -0.00040 -0.00196 -0.00584 -0.00804 -0.00508 D34 -3.12897 -0.00050 -0.00220 -0.00659 -0.00894 -3.13790 D35 3.13897 0.00017 0.00170 -0.00231 -0.00061 3.13836 D36 0.00704 0.00007 0.00146 -0.00306 -0.00150 0.00554 D37 -3.03508 0.00356 0.02604 0.03973 0.06624 -2.96885 D38 -0.78440 0.00224 0.00072 0.01725 0.01852 -0.76588 D39 -0.96528 0.00485 0.01242 0.04964 0.06236 -0.90292 D40 1.28541 0.00353 -0.01289 0.02716 0.01463 1.30004 D41 1.01694 0.00333 0.03384 0.04986 0.08283 1.09977 D42 -3.01556 0.00201 0.00853 0.02739 0.03511 -2.98045 D43 0.93852 -0.00058 0.03025 0.01355 0.04498 0.98350 D44 3.05124 -0.00211 0.00336 0.00095 0.00492 3.05616 D45 -1.16287 -0.00385 0.03700 -0.00101 0.03252 -1.13035 D46 -0.11802 -0.00232 -0.02250 -0.02481 -0.04770 -0.16572 D47 1.77419 0.00191 -0.05203 -0.00868 -0.06050 1.71369 Item Value Threshold Converged? Maximum Force 0.058212 0.000450 NO RMS Force 0.007766 0.000300 NO Maximum Displacement 0.166416 0.001800 NO RMS Displacement 0.040668 0.001200 NO Predicted change in Energy=-6.137700D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711470 1.398342 0.079379 2 6 0 -0.496427 0.691498 0.069028 3 6 0 -0.481104 -0.733993 0.048357 4 6 0 0.751627 -1.400057 0.035161 5 6 0 1.942216 -0.679866 0.067529 6 6 0 1.925714 0.717034 0.092721 7 1 0 0.702501 2.486364 0.078673 8 1 0 0.774336 -2.485959 0.016083 9 1 0 2.894354 -1.211374 0.074981 10 1 0 2.860790 1.273651 0.114504 11 6 0 -1.790231 -1.414460 0.012059 12 1 0 -2.300361 -1.224571 0.969114 13 6 0 -1.820932 1.386865 -0.006690 14 1 0 -1.802757 2.414287 -0.400140 15 1 0 -2.428708 1.217798 0.890473 16 1 0 -1.786925 -2.508167 -0.138728 17 16 0 -2.838015 -0.705769 -1.428438 18 8 0 -4.106996 -1.316772 -1.120879 19 8 0 -2.547269 0.797362 -1.223553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399554 0.000000 3 C 2.443368 1.425723 0.000000 4 C 2.799036 2.435854 1.401228 0.000000 5 C 2.415331 2.797788 2.424000 1.391842 0.000000 6 C 1.392389 2.422391 2.810733 2.421542 1.397225 7 H 1.088059 2.158487 3.431114 3.886975 3.400299 8 H 3.885325 3.422553 2.155587 1.086307 2.151409 9 H 3.402296 3.888232 3.409152 2.151387 1.090469 10 H 2.153220 3.407620 3.899137 3.406402 2.159216 11 C 3.764956 2.472293 1.475861 2.542004 3.804453 12 H 4.091751 2.781304 2.097178 3.196512 4.371386 13 C 2.533890 1.497860 2.509224 3.792986 4.293968 14 H 2.753802 2.212379 3.443775 4.611245 4.880299 15 H 3.248259 2.164595 2.883020 4.207047 4.835632 16 H 4.642237 3.456357 2.210851 2.775318 4.158331 17 S 4.393136 3.110916 2.781501 3.938234 5.008912 18 O 5.659512 4.299446 3.854067 4.994955 6.197655 19 O 3.560645 2.426506 2.869119 4.158813 4.899446 6 7 8 9 10 6 C 0.000000 7 H 2.151041 0.000000 8 H 3.404513 4.973236 0.000000 9 H 2.158086 4.298546 2.474371 0.000000 10 H 1.088423 2.475918 4.300889 2.485566 0.000000 11 C 4.284626 4.629750 2.779412 4.689407 5.372935 12 H 4.732611 4.856038 3.457329 5.271120 5.797323 13 C 3.807350 2.753888 4.662049 5.384370 4.684659 14 H 4.126146 2.551622 5.552212 5.952648 4.828518 15 H 4.455128 3.474586 4.974119 5.907697 5.346404 16 H 4.923330 5.584787 2.566031 4.862274 5.997293 17 S 5.199174 4.999635 4.278411 5.947770 6.226970 18 O 6.480955 6.247722 5.146560 7.103527 7.535682 19 O 4.663326 3.887098 4.832179 5.944113 5.591454 11 12 13 14 15 11 C 0.000000 12 H 1.101020 0.000000 13 C 2.801556 2.828718 0.000000 14 H 3.850892 3.919663 1.100331 0.000000 15 H 2.847463 2.447003 1.096757 1.867908 0.000000 16 H 1.104057 1.771595 3.897418 4.929416 3.918412 17 S 1.917062 2.511271 2.726709 3.444402 3.040557 18 O 2.580793 2.764146 3.711760 4.444073 3.645028 19 O 2.644239 2.992820 1.534873 1.961314 2.158687 16 17 18 19 16 H 0.000000 17 S 2.452913 0.000000 18 O 2.786893 1.441606 0.000000 19 O 3.561108 1.544640 2.629230 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 2.103757 1.239349 0.001117 2 6 0 0.830750 0.747883 0.312025 3 6 0 0.599227 -0.658878 0.322319 4 6 0 1.657937 -1.523918 0.015269 5 6 0 2.922258 -1.016801 -0.270300 6 6 0 3.148964 0.361900 -0.275239 7 1 0 2.278912 2.312938 -0.023374 8 1 0 1.491246 -2.597359 0.017111 9 1 0 3.741550 -1.702092 -0.489979 10 1 0 4.139508 0.751375 -0.502826 11 6 0 -0.772319 -1.106679 0.632966 12 1 0 -0.985089 -0.851944 1.682768 13 6 0 -0.332864 1.659109 0.555443 14 1 0 -0.241073 2.676125 0.145586 15 1 0 -0.714436 1.577893 1.580471 16 1 0 -0.992012 -2.181925 0.512447 17 16 0 -2.013982 -0.202349 -0.514023 18 8 0 -3.248871 -0.595289 0.117544 19 8 0 -1.431273 1.225388 -0.424975 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3820606 0.6911161 0.5724650 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 341.0069184022 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003877 -0.000069 -0.003280 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.622119749740E-01 A.U. after 17 cycles NFock= 16 Conv=0.66D-08 -V/T= 0.9982 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 -0.005089692 0.002570262 0.000630641 2 6 -0.001832523 -0.005926556 -0.002737179 3 6 -0.003566368 0.010875232 -0.004094451 4 6 -0.004876515 -0.003471364 0.001190550 5 6 0.004185904 -0.000762465 0.000394505 6 6 0.003340614 0.000372766 -0.000017642 7 1 -0.000173600 0.001081399 0.000097011 8 1 -0.000015688 -0.001575897 -0.000343107 9 1 0.000066113 0.000160387 -0.000239960 10 1 0.000293336 -0.000043633 0.000047135 11 6 0.002263097 0.001112786 -0.008741788 12 1 -0.006368871 -0.002969886 -0.000533924 13 6 -0.008601534 -0.015998712 -0.033651941 14 1 0.002869195 0.004674546 0.009103096 15 1 -0.003578096 0.003364919 -0.002759021 16 1 0.003609792 0.003458108 0.001955831 17 16 0.013249771 -0.046272019 0.001948829 18 8 -0.016199594 -0.001352941 0.003105484 19 8 0.020424661 0.050703067 0.034645930 ------------------------------------------------------------------- Cartesian Forces: Max 0.050703067 RMS 0.012459367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042863199 RMS 0.006193320 Search for a local minimum. Step number 9 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -8.87D-03 DEPred=-6.14D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 2.4000D+00 1.0237D+00 Trust test= 1.45D+00 RLast= 3.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01478 0.01557 0.01793 0.01956 0.01966 Eigenvalues --- 0.02035 0.02073 0.02295 0.02415 0.03934 Eigenvalues --- 0.04601 0.06843 0.07520 0.08633 0.09953 Eigenvalues --- 0.10559 0.11638 0.12214 0.12504 0.12800 Eigenvalues --- 0.15524 0.15998 0.16000 0.16007 0.16028 Eigenvalues --- 0.19423 0.21988 0.22044 0.22977 0.23714 Eigenvalues --- 0.24578 0.28401 0.34027 0.34249 0.34808 Eigenvalues --- 0.34825 0.34965 0.35011 0.35402 0.35965 Eigenvalues --- 0.36051 0.36426 0.38601 0.41024 0.51870 Eigenvalues --- 0.52923 0.55914 0.57129 0.64005 1.14263 Eigenvalues --- 2.46290 RFO step: Lambda=-7.65575904D-03 EMin= 1.47820390D-02 Quartic linear search produced a step of 0.89024. Iteration 1 RMS(Cart)= 0.04734696 RMS(Int)= 0.00197061 Iteration 2 RMS(Cart)= 0.00197531 RMS(Int)= 0.00088161 Iteration 3 RMS(Cart)= 0.00000280 RMS(Int)= 0.00088161 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00088161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64477 -0.00024 -0.01103 0.00189 -0.00917 2.63560 R2 2.63123 0.00455 0.00147 0.00929 0.01064 2.64187 R3 2.05613 0.00108 0.00003 0.00240 0.00243 2.05856 R4 2.69423 -0.00327 0.01021 -0.00663 0.00379 2.69802 R5 2.83054 -0.00239 0.03697 0.00385 0.04053 2.87108 R6 2.64794 0.00059 -0.01161 0.00665 -0.00483 2.64310 R7 2.78897 -0.00202 0.01194 -0.00168 0.01067 2.79964 R8 2.63020 0.00422 0.00031 0.00893 0.00926 2.63946 R9 2.05282 0.00158 0.00024 0.00408 0.00432 2.05714 R10 2.64037 0.00242 -0.01308 0.01427 0.00110 2.64147 R11 2.06069 -0.00002 -0.00088 0.00060 -0.00029 2.06040 R12 2.05682 0.00023 -0.00149 0.00153 0.00004 2.05686 R13 2.08063 0.00197 0.00402 0.00471 0.00873 2.08935 R14 2.08637 -0.00368 0.00116 -0.00782 -0.00666 2.07971 R15 3.62272 -0.01359 0.04494 -0.01204 0.03298 3.65570 R16 2.07932 0.00116 0.01337 0.00918 0.02256 2.10188 R17 2.07257 -0.00079 0.01430 0.00076 0.01507 2.08764 R18 2.90049 -0.03173 -0.11393 -0.07226 -0.18633 2.71416 R19 2.72424 0.01550 -0.00770 0.01285 0.00515 2.72939 R20 2.91895 0.04286 0.06747 0.02359 0.09086 3.00981 A1 2.10085 -0.00025 0.00189 -0.00201 -0.00021 2.10064 A2 2.09199 -0.00004 -0.00033 0.00132 0.00101 2.09300 A3 2.09034 0.00030 -0.00153 0.00070 -0.00081 2.08953 A4 2.08955 0.00084 0.00069 0.00269 0.00349 2.09304 A5 2.12831 -0.00445 0.00703 -0.00956 -0.00267 2.12564 A6 2.06342 0.00368 -0.00642 0.00674 0.00003 2.06345 A7 2.07700 0.00173 -0.00648 0.00565 -0.00144 2.07555 A8 2.03959 0.00456 -0.00850 0.01333 0.00473 2.04433 A9 2.16635 -0.00625 0.01669 -0.01885 -0.00328 2.16307 A10 2.10176 -0.00056 0.00522 -0.00330 0.00214 2.10390 A11 2.08716 0.00024 -0.00499 0.00341 -0.00170 2.08546 A12 2.09413 0.00032 -0.00029 -0.00006 -0.00047 2.09366 A13 2.10323 -0.00121 0.00029 -0.00321 -0.00292 2.10032 A14 2.08845 0.00078 -0.00052 0.00071 0.00017 2.08863 A15 2.09150 0.00043 0.00024 0.00250 0.00272 2.09422 A16 2.09361 -0.00054 -0.00128 0.00028 -0.00114 2.09247 A17 2.09342 0.00046 0.00034 -0.00102 -0.00061 2.09281 A18 2.09612 0.00008 0.00094 0.00074 0.00176 2.09788 A19 1.88608 0.00353 -0.00030 0.02470 0.02417 1.91025 A20 2.04592 -0.00075 0.01281 -0.01482 -0.00314 2.04278 A21 1.91012 -0.00202 -0.00383 -0.00798 -0.01147 1.89865 A22 1.86602 -0.00132 0.03493 -0.01316 0.02133 1.88735 A23 1.91364 -0.00283 -0.00132 -0.02276 -0.02427 1.88937 A24 1.83923 0.00309 -0.04173 0.03178 -0.00996 1.82927 A25 2.02300 -0.00177 -0.03015 -0.02388 -0.05664 1.96636 A26 1.95747 0.00368 -0.02768 0.01313 -0.01825 1.93922 A27 1.85483 -0.00228 0.02189 0.00518 0.02649 1.88132 A28 2.03263 -0.00425 0.01540 -0.04871 -0.03856 1.99407 A29 1.65384 0.00707 -0.02453 0.09116 0.06780 1.72164 A30 1.90401 -0.00207 0.06280 -0.01915 0.04381 1.94782 A31 1.73566 0.00605 0.00740 0.02330 0.03078 1.76644 A32 1.72865 -0.00407 -0.00630 0.00560 -0.00159 1.72706 A33 2.15296 -0.00137 -0.04021 -0.02866 -0.06891 2.08405 A34 2.17485 0.00148 -0.01080 0.01224 0.00014 2.17500 D1 -0.01925 0.00094 0.01745 0.00799 0.02558 0.00634 D2 -3.09337 -0.00053 -0.00191 0.01003 0.00832 -3.08505 D3 3.12412 0.00066 0.01152 0.00586 0.01743 3.14155 D4 0.04999 -0.00081 -0.00785 0.00789 0.00017 0.05016 D5 0.02338 -0.00054 -0.00508 -0.00273 -0.00776 0.01562 D6 -3.12697 -0.00034 -0.00428 -0.00235 -0.00665 -3.13362 D7 -3.11999 -0.00027 0.00086 -0.00060 0.00038 -3.11961 D8 0.01285 -0.00006 0.00166 -0.00021 0.00149 0.01434 D9 -0.00297 -0.00060 -0.01767 -0.00705 -0.02491 -0.02788 D10 -3.12160 -0.00244 -0.05821 -0.01262 -0.07055 3.09103 D11 3.07365 0.00050 0.00165 -0.00963 -0.00836 3.06529 D12 -0.04498 -0.00134 -0.03889 -0.01520 -0.05401 -0.09899 D13 0.35989 -0.00510 0.04288 -0.08068 -0.03553 0.32436 D14 -2.03314 -0.00063 0.08865 0.00789 0.09435 -1.93878 D15 2.17087 0.00126 0.01387 0.02058 0.03426 2.20513 D16 -2.71521 -0.00644 0.02345 -0.07854 -0.05264 -2.76785 D17 1.17495 -0.00197 0.06923 0.01003 0.07724 1.25219 D18 -0.90423 -0.00009 -0.00555 0.02272 0.01714 -0.88708 D19 0.02115 -0.00015 0.00568 0.00085 0.00662 0.02777 D20 -3.13810 -0.00027 0.00053 0.00410 0.00464 -3.13346 D21 3.13800 0.00200 0.04824 0.00734 0.05570 -3.08949 D22 -0.02125 0.00188 0.04309 0.01058 0.05372 0.03247 D23 -1.17100 0.00300 0.00990 -0.00030 0.00972 -1.16128 D24 3.00394 0.00246 -0.04358 0.00761 -0.03629 2.96765 D25 0.91200 0.00051 0.00593 -0.01777 -0.01210 0.89990 D26 1.99485 0.00092 -0.03187 -0.00658 -0.03847 1.95638 D27 -0.11339 0.00039 -0.08536 0.00134 -0.08448 -0.19787 D28 -2.20533 -0.00157 -0.03585 -0.02404 -0.06029 -2.26562 D29 -0.01736 0.00060 0.00670 0.00457 0.01121 -0.00615 D30 3.12239 0.00021 0.00009 0.00505 0.00508 3.12747 D31 -3.14123 0.00072 0.01190 0.00128 0.01321 -3.12802 D32 -0.00148 0.00033 0.00529 0.00176 0.00708 0.00560 D33 -0.00508 -0.00023 -0.00716 -0.00360 -0.01082 -0.01590 D34 -3.13790 -0.00043 -0.00796 -0.00397 -0.01192 3.13336 D35 3.13836 0.00016 -0.00054 -0.00408 -0.00466 3.13369 D36 0.00554 -0.00005 -0.00134 -0.00445 -0.00577 -0.00023 D37 -2.96885 0.00352 0.05897 0.04515 0.10418 -2.86467 D38 -0.76588 0.00268 0.01648 0.02393 0.04003 -0.72586 D39 -0.90292 0.00492 0.05551 0.05693 0.11258 -0.79034 D40 1.30004 0.00408 0.01303 0.03571 0.04843 1.34847 D41 1.09977 0.00367 0.07374 0.04754 0.12102 1.22079 D42 -2.98045 0.00283 0.03126 0.02632 0.05687 -2.92358 D43 0.98350 -0.00215 0.04004 -0.01252 0.02790 1.01140 D44 3.05616 -0.00195 0.00438 -0.00230 0.00190 3.05807 D45 -1.13035 -0.00407 0.02895 -0.02065 0.00778 -1.12257 D46 -0.16572 -0.00131 -0.04247 -0.00933 -0.05223 -0.21795 D47 1.71369 0.00275 -0.05386 0.01326 -0.04070 1.67299 Item Value Threshold Converged? Maximum Force 0.042863 0.000450 NO RMS Force 0.006193 0.000300 NO Maximum Displacement 0.198092 0.001800 NO RMS Displacement 0.047228 0.001200 NO Predicted change in Energy=-7.189314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.696376 1.393793 0.086912 2 6 0 -0.497705 0.675475 0.028836 3 6 0 -0.470022 -0.751870 0.010600 4 6 0 0.767012 -1.404537 0.017668 5 6 0 1.955337 -0.672810 0.075554 6 6 0 1.923016 0.723920 0.119828 7 1 0 0.675207 2.482844 0.100786 8 1 0 0.799012 -2.492449 -0.003804 9 1 0 2.911388 -1.196671 0.093682 10 1 0 2.850179 1.291624 0.172641 11 6 0 -1.775096 -1.453031 0.014958 12 1 0 -2.286161 -1.273663 0.978843 13 6 0 -1.844737 1.369529 -0.081139 14 1 0 -1.757735 2.420613 -0.434399 15 1 0 -2.430890 1.250007 0.847606 16 1 0 -1.760769 -2.538071 -0.168500 17 16 0 -2.877095 -0.726898 -1.399492 18 8 0 -4.182162 -1.212556 -1.016053 19 8 0 -2.531874 0.816965 -1.214892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394699 0.000000 3 C 2.443395 1.427730 0.000000 4 C 2.800079 2.434355 1.398670 0.000000 5 C 2.419909 2.799548 2.427516 1.396744 0.000000 6 C 1.398019 2.422915 2.813631 2.424276 1.397806 7 H 1.089344 2.155802 3.432645 3.889353 3.405513 8 H 3.888656 3.423197 2.154128 1.088594 2.157422 9 H 3.408347 3.889865 3.411551 2.155768 1.090318 10 H 2.157929 3.407147 3.902033 3.410702 2.160826 11 C 3.770644 2.482429 1.481507 2.542571 3.811633 12 H 4.099560 2.810734 2.123234 3.203568 4.378043 13 C 2.546779 1.519309 2.529543 3.811356 4.316973 14 H 2.710864 2.201765 3.452662 4.605484 4.859652 15 H 3.221665 2.176620 2.924567 4.238157 4.851008 16 H 4.643529 3.458490 2.211022 2.776551 4.165118 17 S 4.413210 3.109384 2.789800 3.968256 5.052830 18 O 5.640011 4.269856 3.878947 5.059620 6.257142 19 O 3.528317 2.388456 2.866061 4.163763 4.900994 6 7 8 9 10 6 C 0.000000 7 H 2.156664 0.000000 8 H 3.409355 4.977931 0.000000 9 H 2.160147 4.305739 2.480055 0.000000 10 H 1.088443 2.480861 4.307856 2.490300 0.000000 11 C 4.292568 4.637074 2.776108 4.694150 5.380628 12 H 4.737659 4.863334 3.459671 5.272945 5.797642 13 C 3.827944 2.760920 4.680840 5.407094 4.702415 14 H 4.090704 2.491887 5.555227 5.929951 4.782885 15 H 4.445551 3.424246 5.016288 5.924067 5.324190 16 H 4.928894 5.587135 2.565480 4.867971 6.003648 17 S 5.239682 5.017183 4.310322 5.996398 6.272775 18 O 6.504872 6.204622 5.241648 7.179848 7.558951 19 O 4.651470 3.845975 4.849098 5.949470 5.578265 11 12 13 14 15 11 C 0.000000 12 H 1.105637 0.000000 13 C 2.825053 2.881819 0.000000 14 H 3.899658 3.990509 1.112268 0.000000 15 H 2.903408 2.531221 1.104729 1.861986 0.000000 16 H 1.100534 1.786382 3.909478 4.965809 3.978828 17 S 1.934513 2.510903 2.683063 3.477239 3.026004 18 O 2.629597 2.752847 3.606214 4.406368 3.550266 19 O 2.690376 3.040325 1.436274 1.944260 2.109886 16 17 18 19 16 H 0.000000 17 S 2.458022 0.000000 18 O 2.887643 1.444330 0.000000 19 O 3.598028 1.592723 2.623346 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 2.085761 1.255425 0.039263 2 6 0 0.814628 0.735178 0.281641 3 6 0 0.609682 -0.677734 0.272215 4 6 0 1.691505 -1.516214 -0.015685 5 6 0 2.959217 -0.981822 -0.256985 6 6 0 3.161164 0.400847 -0.220856 7 1 0 2.242078 2.333472 0.046428 8 1 0 1.543894 -2.594616 -0.032872 9 1 0 3.795289 -1.649405 -0.467005 10 1 0 4.151610 0.814405 -0.401674 11 6 0 -0.749818 -1.165432 0.602022 12 1 0 -0.976808 -0.935908 1.659485 13 6 0 -0.390828 1.634718 0.496131 14 1 0 -0.226000 2.668866 0.121287 15 1 0 -0.745737 1.581956 1.540967 16 1 0 -0.953146 -2.233578 0.432027 17 16 0 -2.031806 -0.235183 -0.508602 18 8 0 -3.265152 -0.521020 0.186556 19 8 0 -1.411116 1.229513 -0.429991 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4074805 0.6863454 0.5676436 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 340.7616419185 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002670 0.000456 -0.003227 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.703774198063E-01 A.U. after 17 cycles NFock= 16 Conv=0.68D-08 -V/T= 0.9980 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 -0.002003216 0.001876614 -0.000610584 2 6 -0.006859843 -0.006993415 -0.000629755 3 6 -0.006678584 0.011732691 -0.000145959 4 6 -0.003298796 -0.003582853 0.000632520 5 6 0.001579726 0.001396013 0.000410771 6 6 0.000914782 -0.001560181 -0.000113218 7 1 0.000214662 0.000282768 0.000150241 8 1 0.000419894 -0.000309542 -0.000255871 9 1 -0.000329895 0.000309805 -0.000220683 10 1 -0.000059937 -0.000163409 0.000040725 11 6 -0.004678320 0.008278479 -0.015841472 12 1 -0.002065001 -0.003552841 -0.002071073 13 6 0.015765267 -0.002639705 -0.003080745 14 1 0.000377174 0.001577825 0.007965977 15 1 -0.001791436 0.002728433 -0.003327985 16 1 0.003500924 0.002514568 0.002886520 17 16 0.017852659 -0.035410657 0.007912054 18 8 -0.012030850 0.000040293 0.004193121 19 8 -0.000829210 0.023475116 0.002105416 ------------------------------------------------------------------- Cartesian Forces: Max 0.035410657 RMS 0.007740730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026537123 RMS 0.004177879 Search for a local minimum. Step number 10 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -8.17D-03 DEPred=-7.19D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 2.4000D+00 1.2302D+00 Trust test= 1.14D+00 RLast= 4.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01489 0.01561 0.01795 0.01957 0.02031 Eigenvalues --- 0.02041 0.02067 0.02313 0.02419 0.03955 Eigenvalues --- 0.04548 0.06901 0.07328 0.08301 0.09866 Eigenvalues --- 0.09975 0.11216 0.12203 0.12541 0.12786 Eigenvalues --- 0.15776 0.15997 0.16000 0.16009 0.16058 Eigenvalues --- 0.19130 0.21984 0.22007 0.22999 0.23816 Eigenvalues --- 0.24677 0.32015 0.33951 0.34032 0.34807 Eigenvalues --- 0.34821 0.34965 0.35013 0.35311 0.35924 Eigenvalues --- 0.36074 0.36624 0.38239 0.41080 0.51825 Eigenvalues --- 0.52875 0.54585 0.57176 0.64006 1.11920 Eigenvalues --- 2.35248 RFO step: Lambda=-3.06344144D-03 EMin= 1.48890891D-02 Quartic linear search produced a step of 0.19855. Iteration 1 RMS(Cart)= 0.01984554 RMS(Int)= 0.00049754 Iteration 2 RMS(Cart)= 0.00046995 RMS(Int)= 0.00022294 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00022294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63560 0.00009 -0.00182 0.00404 0.00222 2.63782 R2 2.64187 0.00117 0.00211 0.00008 0.00218 2.64405 R3 2.05856 0.00028 0.00048 0.00039 0.00087 2.05944 R4 2.69802 -0.00656 0.00075 -0.02146 -0.02076 2.67726 R5 2.87108 -0.00878 0.00805 -0.00975 -0.00172 2.86936 R6 2.64310 -0.00002 -0.00096 0.00212 0.00118 2.64428 R7 2.79964 -0.00523 0.00212 -0.00534 -0.00328 2.79636 R8 2.63946 0.00127 0.00184 0.00051 0.00234 2.64180 R9 2.05714 0.00033 0.00086 0.00033 0.00119 2.05833 R10 2.64147 -0.00111 0.00022 -0.00447 -0.00428 2.63719 R11 2.06040 -0.00044 -0.00006 -0.00194 -0.00200 2.05840 R12 2.05686 -0.00013 0.00001 -0.00096 -0.00095 2.05591 R13 2.08935 -0.00143 0.00173 0.00035 0.00208 2.09144 R14 2.07971 -0.00291 -0.00132 -0.00566 -0.00698 2.07273 R15 3.65570 -0.01910 0.00655 -0.01463 -0.00802 3.64768 R16 2.10188 -0.00101 0.00448 -0.00201 0.00246 2.10435 R17 2.08764 -0.00214 0.00299 -0.00063 0.00236 2.09000 R18 2.71416 0.00298 -0.03700 0.00958 -0.02743 2.68674 R19 2.72939 0.01197 0.00102 0.01359 0.01462 2.74400 R20 3.00981 0.02654 0.01804 0.00583 0.02394 3.03375 A1 2.10064 -0.00060 -0.00004 -0.00317 -0.00321 2.09743 A2 2.09300 0.00053 0.00020 0.00345 0.00365 2.09664 A3 2.08953 0.00007 -0.00016 -0.00026 -0.00043 2.08910 A4 2.09304 0.00079 0.00069 0.00177 0.00246 2.09550 A5 2.12564 -0.00265 -0.00053 -0.00372 -0.00431 2.12133 A6 2.06345 0.00192 0.00001 0.00191 0.00196 2.06541 A7 2.07555 0.00135 -0.00029 0.00488 0.00454 2.08009 A8 2.04433 0.00542 0.00094 0.01436 0.01525 2.05957 A9 2.16307 -0.00679 -0.00065 -0.01924 -0.02003 2.14304 A10 2.10390 -0.00075 0.00043 -0.00374 -0.00329 2.10062 A11 2.08546 0.00079 -0.00034 0.00463 0.00427 2.08973 A12 2.09366 -0.00004 -0.00009 -0.00080 -0.00091 2.09275 A13 2.10032 -0.00053 -0.00058 -0.00035 -0.00095 2.09937 A14 2.08863 0.00037 0.00003 0.00156 0.00160 2.09023 A15 2.09422 0.00016 0.00054 -0.00118 -0.00064 2.09358 A16 2.09247 -0.00023 -0.00023 0.00075 0.00050 2.09297 A17 2.09281 0.00023 -0.00012 0.00095 0.00084 2.09365 A18 2.09788 0.00001 0.00035 -0.00169 -0.00133 2.09655 A19 1.91025 0.00025 0.00480 0.01590 0.02081 1.93106 A20 2.04278 -0.00133 -0.00062 -0.01589 -0.01666 2.02612 A21 1.89865 0.00170 -0.00228 0.00213 -0.00029 1.89836 A22 1.88735 -0.00107 0.00423 -0.01759 -0.01326 1.87409 A23 1.88937 -0.00024 -0.00482 -0.01573 -0.02046 1.86891 A24 1.82927 0.00076 -0.00198 0.03067 0.02885 1.85811 A25 1.96636 0.00091 -0.01125 0.00138 -0.01114 1.95522 A26 1.93922 0.00198 -0.00362 0.01561 0.01147 1.95069 A27 1.88132 -0.00207 0.00526 0.00473 0.00993 1.89125 A28 1.99407 -0.00404 -0.00766 -0.04153 -0.05009 1.94399 A29 1.72164 0.00563 0.01346 0.05200 0.06560 1.78724 A30 1.94782 -0.00221 0.00870 -0.02824 -0.01967 1.92816 A31 1.76644 0.00175 0.00611 0.01119 0.01731 1.78376 A32 1.72706 -0.00087 -0.00032 0.00296 0.00266 1.72972 A33 2.08405 -0.00059 -0.01368 -0.01873 -0.03248 2.05157 A34 2.17500 -0.00410 0.00003 0.00082 0.00053 2.17553 D1 0.00634 -0.00004 0.00508 -0.00403 0.00098 0.00732 D2 -3.08505 -0.00136 0.00165 -0.00326 -0.00165 -3.08670 D3 3.14155 0.00028 0.00346 -0.00037 0.00307 -3.13857 D4 0.05016 -0.00103 0.00003 0.00040 0.00044 0.05060 D5 0.01562 -0.00037 -0.00154 0.00041 -0.00109 0.01453 D6 -3.13362 0.00002 -0.00132 0.00125 -0.00003 -3.13365 D7 -3.11961 -0.00070 0.00008 -0.00325 -0.00318 -3.12279 D8 0.01434 -0.00030 0.00030 -0.00241 -0.00213 0.01221 D9 -0.02788 0.00062 -0.00495 0.00597 0.00108 -0.02679 D10 3.09103 -0.00069 -0.01401 0.00522 -0.00877 3.08226 D11 3.06529 0.00176 -0.00166 0.00506 0.00345 3.06874 D12 -0.09899 0.00045 -0.01072 0.00432 -0.00640 -0.10539 D13 0.32436 -0.00348 -0.00705 -0.05388 -0.06037 0.26399 D14 -1.93878 -0.00040 0.01873 -0.01137 0.00708 -1.93170 D15 2.20513 0.00248 0.00680 0.01077 0.01769 2.22282 D16 -2.76785 -0.00474 -0.01045 -0.05312 -0.06297 -2.83082 D17 1.25219 -0.00167 0.01534 -0.01061 0.00448 1.25667 D18 -0.88708 0.00122 0.00340 0.01152 0.01508 -0.87200 D19 0.02777 -0.00081 0.00131 -0.00441 -0.00311 0.02466 D20 -3.13346 -0.00039 0.00092 0.00063 0.00159 -3.13186 D21 -3.08949 0.00041 0.01106 -0.00410 0.00673 -3.08276 D22 0.03247 0.00084 0.01067 0.00094 0.01143 0.04390 D23 -1.16128 0.00173 0.00193 -0.00241 -0.00055 -1.16183 D24 2.96765 0.00399 -0.00721 0.02007 0.01270 2.98036 D25 0.89990 0.00258 -0.00240 -0.01102 -0.01351 0.88639 D26 1.95638 0.00048 -0.00764 -0.00282 -0.01041 1.94597 D27 -0.19787 0.00274 -0.01677 0.01966 0.00285 -0.19503 D28 -2.26562 0.00132 -0.01197 -0.01143 -0.02337 -2.28899 D29 -0.00615 0.00043 0.00223 0.00092 0.00309 -0.00306 D30 3.12747 0.00043 0.00101 0.00478 0.00579 3.13326 D31 -3.12802 -0.00001 0.00262 -0.00421 -0.00168 -3.12969 D32 0.00560 -0.00001 0.00141 -0.00034 0.00103 0.00663 D33 -0.01590 0.00021 -0.00215 0.00126 -0.00086 -0.01676 D34 3.13336 -0.00018 -0.00237 0.00040 -0.00193 3.13143 D35 3.13369 0.00021 -0.00093 -0.00263 -0.00358 3.13011 D36 -0.00023 -0.00018 -0.00115 -0.00349 -0.00465 -0.00488 D37 -2.86467 0.00326 0.02068 0.02741 0.04805 -2.81662 D38 -0.72586 0.00289 0.00795 0.01194 0.01971 -0.70615 D39 -0.79034 0.00438 0.02235 0.03869 0.06110 -0.72924 D40 1.34847 0.00400 0.00962 0.02321 0.03275 1.38123 D41 1.22079 0.00342 0.02403 0.02653 0.05046 1.27125 D42 -2.92358 0.00304 0.01129 0.01105 0.02212 -2.90146 D43 1.01140 -0.00353 0.00554 -0.02001 -0.01480 0.99660 D44 3.05807 -0.00075 0.00038 0.00595 0.00721 3.06527 D45 -1.12257 -0.00321 0.00154 -0.02486 -0.02323 -1.14580 D46 -0.21795 0.00067 -0.01037 0.00955 -0.00070 -0.21865 D47 1.67299 0.00199 -0.00808 0.01829 0.01018 1.68318 Item Value Threshold Converged? Maximum Force 0.026537 0.000450 NO RMS Force 0.004178 0.000300 NO Maximum Displacement 0.087239 0.001800 NO RMS Displacement 0.019836 0.001200 NO Predicted change in Energy=-1.924326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.694286 1.394220 0.080384 2 6 0 -0.498748 0.672568 0.014368 3 6 0 -0.471535 -0.743830 -0.000898 4 6 0 0.762771 -1.402727 0.018180 5 6 0 1.952846 -0.671938 0.081618 6 6 0 1.921007 0.722630 0.122858 7 1 0 0.674461 2.483748 0.095036 8 1 0 0.794402 -2.491294 -0.002528 9 1 0 2.908026 -1.195028 0.103833 10 1 0 2.848369 1.288439 0.181755 11 6 0 -1.764368 -1.463731 0.005853 12 1 0 -2.294997 -1.303770 0.963830 13 6 0 -1.842835 1.368968 -0.103953 14 1 0 -1.735020 2.437755 -0.397401 15 1 0 -2.442412 1.262824 0.819320 16 1 0 -1.714604 -2.546151 -0.164300 17 16 0 -2.884674 -0.741479 -1.390287 18 8 0 -4.206186 -1.185018 -0.983632 19 8 0 -2.537504 0.816027 -1.214399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395876 0.000000 3 C 2.436597 1.416742 0.000000 4 C 2.798477 2.428641 1.399293 0.000000 5 C 2.419295 2.796880 2.426851 1.397983 0.000000 6 C 1.399172 2.422703 2.808928 2.422728 1.395541 7 H 1.089806 2.159467 3.426335 3.888238 3.404821 8 H 3.887688 3.417974 2.157830 1.089223 2.158501 9 H 3.406671 3.886133 3.411156 2.156988 1.089259 10 H 2.159061 3.407420 3.896826 3.408644 2.157561 11 C 3.770731 2.483070 1.479769 2.527905 3.801362 12 H 4.122553 2.834414 2.137580 3.202186 4.384254 13 C 2.543934 1.518401 2.520912 3.806099 4.313575 14 H 2.686776 2.194038 3.446170 4.600105 4.847680 15 H 3.225239 2.184989 2.929808 4.245019 4.858581 16 H 4.624840 3.445342 2.195513 2.734612 4.125935 17 S 4.419620 3.108895 2.784537 3.965462 5.056970 18 O 5.639080 4.265176 3.886904 5.073614 6.271498 19 O 3.529198 2.384738 2.859015 4.163405 4.904788 6 7 8 9 10 6 C 0.000000 7 H 2.157820 0.000000 8 H 3.407971 4.977443 0.000000 9 H 2.156845 4.303752 2.481738 0.000000 10 H 1.087939 2.482370 4.305708 2.485405 0.000000 11 C 4.286706 4.640951 2.757401 4.681139 5.374265 12 H 4.752707 4.890581 3.447963 5.274739 5.812522 13 C 3.825664 2.760274 4.676209 5.402586 4.700587 14 H 4.071714 2.459717 5.554225 5.916606 4.760652 15 H 4.451550 3.424929 5.024520 5.931286 5.329120 16 H 4.897454 5.574474 2.514814 4.823498 5.970307 17 S 5.246693 5.027496 4.303874 5.999457 6.281693 18 O 6.511984 6.200329 5.260684 7.196853 7.565902 19 O 4.655674 3.848719 4.848567 5.952805 5.583911 11 12 13 14 15 11 C 0.000000 12 H 1.106741 0.000000 13 C 2.835912 2.913441 0.000000 14 H 3.922380 4.020639 1.113572 0.000000 15 H 2.924991 2.574882 1.105980 1.833379 0.000000 16 H 1.096842 1.775681 3.917683 4.989395 4.000688 17 S 1.930270 2.491136 2.682176 3.523500 3.015823 18 O 2.649384 2.731181 3.589165 4.424343 3.514749 19 O 2.698898 3.049104 1.421760 1.985313 2.084390 16 17 18 19 16 H 0.000000 17 S 2.475672 0.000000 18 O 2.954990 1.452064 0.000000 19 O 3.617197 1.605393 2.615709 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 2.084181 1.258504 0.041777 2 6 0 0.811446 0.732957 0.270721 3 6 0 0.610018 -0.669345 0.259143 4 6 0 1.692876 -1.511883 -0.015756 5 6 0 2.963603 -0.976775 -0.246551 6 6 0 3.163369 0.403870 -0.208499 7 1 0 2.240883 2.336925 0.053239 8 1 0 1.546186 -2.590994 -0.035952 9 1 0 3.801282 -1.642046 -0.451962 10 1 0 4.155267 0.816944 -0.379137 11 6 0 -0.740620 -1.179985 0.582780 12 1 0 -0.994282 -0.969978 1.639392 13 6 0 -0.394414 1.632672 0.475558 14 1 0 -0.192488 2.680538 0.157370 15 1 0 -0.764489 1.591707 1.516979 16 1 0 -0.904751 -2.251127 0.413143 17 16 0 -2.033986 -0.249156 -0.506579 18 8 0 -3.272669 -0.495074 0.210135 19 8 0 -1.413154 1.229378 -0.430490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4175109 0.6858064 0.5667117 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 340.7950722271 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000362 0.000042 -0.000392 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.729989255004E-01 A.U. after 16 cycles NFock= 15 Conv=0.79D-08 -V/T= 0.9979 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 -0.000013824 0.001350509 -0.000441778 2 6 -0.006656392 0.000173271 -0.000361136 3 6 -0.005440143 0.003737365 0.001398531 4 6 0.000092229 -0.002980303 0.000210480 5 6 0.000032088 -0.001808218 0.000015754 6 6 -0.000490688 0.001739205 -0.000017963 7 1 0.000037624 -0.000173667 0.000025903 8 1 0.000288284 0.000206672 -0.000098411 9 1 0.000047438 -0.000182358 -0.000059577 10 1 0.000123801 0.000249505 0.000024674 11 6 -0.009201608 0.009545932 -0.015053316 12 1 -0.000113215 -0.002735268 -0.001294956 13 6 0.016094703 0.000666327 0.006772857 14 1 -0.001634825 -0.001466253 0.002632437 15 1 -0.000463883 0.001441595 -0.001289936 16 1 0.001946548 0.000711955 0.001039454 17 16 0.012883459 -0.033290239 0.009163514 18 8 -0.004655741 0.001642327 0.003136888 19 8 -0.002875855 0.021171643 -0.005803418 ------------------------------------------------------------------- Cartesian Forces: Max 0.033290239 RMS 0.006918533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022981338 RMS 0.003491025 Search for a local minimum. Step number 11 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.62D-03 DEPred=-1.92D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.4000D+00 5.6178D-01 Trust test= 1.36D+00 RLast= 1.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01487 0.01563 0.01788 0.01955 0.02032 Eigenvalues --- 0.02062 0.02069 0.02303 0.02424 0.03398 Eigenvalues --- 0.04537 0.06343 0.06974 0.07983 0.09631 Eigenvalues --- 0.09946 0.11015 0.12245 0.12718 0.13026 Eigenvalues --- 0.15865 0.15997 0.16000 0.16020 0.16092 Eigenvalues --- 0.19456 0.21973 0.22004 0.22928 0.23813 Eigenvalues --- 0.24587 0.32577 0.34018 0.34759 0.34807 Eigenvalues --- 0.34964 0.34985 0.35016 0.35368 0.35996 Eigenvalues --- 0.36404 0.36779 0.38685 0.44097 0.49898 Eigenvalues --- 0.52819 0.53777 0.57166 0.64045 1.08728 Eigenvalues --- 2.10691 RFO step: Lambda=-1.38302084D-03 EMin= 1.48749889D-02 Quartic linear search produced a step of 0.79335. Iteration 1 RMS(Cart)= 0.02277680 RMS(Int)= 0.00051651 Iteration 2 RMS(Cart)= 0.00052025 RMS(Int)= 0.00023287 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00023287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63782 0.00031 0.00176 0.00073 0.00251 2.64034 R2 2.64405 -0.00006 0.00173 -0.00065 0.00107 2.64512 R3 2.05944 -0.00017 0.00069 -0.00102 -0.00033 2.05910 R4 2.67726 -0.00006 -0.01647 0.00257 -0.01402 2.66324 R5 2.86936 -0.00776 -0.00136 -0.01521 -0.01651 2.85285 R6 2.64428 0.00146 0.00093 0.00629 0.00723 2.65151 R7 2.79636 -0.00295 -0.00260 -0.00779 -0.01058 2.78578 R8 2.64180 0.00005 0.00186 -0.00047 0.00138 2.64318 R9 2.05833 -0.00020 0.00094 -0.00107 -0.00013 2.05821 R10 2.63719 0.00223 -0.00340 0.01142 0.00800 2.64519 R11 2.05840 0.00013 -0.00159 0.00104 -0.00054 2.05786 R12 2.05591 0.00024 -0.00076 0.00118 0.00043 2.05633 R13 2.09144 -0.00146 0.00165 -0.00390 -0.00225 2.08919 R14 2.07273 -0.00078 -0.00554 -0.00023 -0.00577 2.06696 R15 3.64768 -0.01886 -0.00636 -0.01389 -0.02030 3.62739 R16 2.10435 -0.00226 0.00195 -0.00813 -0.00618 2.09817 R17 2.09000 -0.00096 0.00187 -0.00089 0.00098 2.09098 R18 2.68674 0.00829 -0.02176 0.00665 -0.01496 2.67178 R19 2.74400 0.00461 0.01160 0.00178 0.01337 2.75738 R20 3.03375 0.02298 0.01899 0.00985 0.02902 3.06277 A1 2.09743 -0.00030 -0.00255 -0.00221 -0.00473 2.09270 A2 2.09664 0.00019 0.00289 0.00062 0.00350 2.10015 A3 2.08910 0.00012 -0.00034 0.00158 0.00123 2.09033 A4 2.09550 0.00043 0.00195 0.00179 0.00370 2.09920 A5 2.12133 -0.00137 -0.00342 -0.00171 -0.00524 2.11608 A6 2.06541 0.00097 0.00156 -0.00015 0.00155 2.06696 A7 2.08009 0.00032 0.00360 0.00230 0.00594 2.08603 A8 2.05957 0.00354 0.01210 0.00626 0.01830 2.07788 A9 2.14304 -0.00387 -0.01589 -0.00814 -0.02407 2.11897 A10 2.10062 -0.00056 -0.00261 -0.00383 -0.00643 2.09419 A11 2.08973 0.00058 0.00339 0.00350 0.00686 2.09659 A12 2.09275 -0.00001 -0.00072 0.00037 -0.00036 2.09238 A13 2.09937 -0.00004 -0.00075 0.00045 -0.00032 2.09905 A14 2.09023 -0.00012 0.00127 -0.00177 -0.00050 2.08973 A15 2.09358 0.00016 -0.00051 0.00133 0.00083 2.09441 A16 2.09297 0.00017 0.00039 0.00153 0.00191 2.09487 A17 2.09365 -0.00024 0.00067 -0.00241 -0.00174 2.09191 A18 2.09655 0.00007 -0.00105 0.00088 -0.00017 2.09638 A19 1.93106 -0.00092 0.01651 0.00279 0.01956 1.95062 A20 2.02612 -0.00061 -0.01322 -0.00705 -0.02043 2.00569 A21 1.89836 0.00216 -0.00023 0.00302 0.00236 1.90072 A22 1.87409 -0.00054 -0.01052 -0.00963 -0.01995 1.85414 A23 1.86891 0.00089 -0.01624 0.00257 -0.01359 1.85532 A24 1.85811 -0.00087 0.02288 0.00920 0.03251 1.89062 A25 1.95522 0.00236 -0.00884 0.01489 0.00470 1.95992 A26 1.95069 0.00035 0.00910 0.00369 0.01278 1.96347 A27 1.89125 -0.00118 0.00788 0.00654 0.01427 1.90552 A28 1.94399 -0.00193 -0.03974 -0.01467 -0.05430 1.88968 A29 1.78724 0.00083 0.05205 -0.01185 0.03982 1.82706 A30 1.92816 -0.00042 -0.01560 0.00069 -0.01514 1.91302 A31 1.78376 -0.00073 0.01373 -0.00695 0.00688 1.79063 A32 1.72972 0.00133 0.00211 0.00913 0.01117 1.74089 A33 2.05157 -0.00106 -0.02577 -0.02175 -0.04764 2.00394 A34 2.17553 -0.00610 0.00042 -0.01166 -0.01132 2.16421 D1 0.00732 -0.00029 0.00078 -0.00288 -0.00214 0.00517 D2 -3.08670 -0.00110 -0.00131 -0.00107 -0.00234 -3.08904 D3 -3.13857 0.00005 0.00243 -0.00261 -0.00020 -3.13877 D4 0.05060 -0.00076 0.00035 -0.00079 -0.00040 0.05020 D5 0.01453 -0.00019 -0.00086 0.00103 0.00020 0.01472 D6 -3.13365 0.00010 -0.00003 0.00020 0.00019 -3.13346 D7 -3.12279 -0.00053 -0.00253 0.00076 -0.00174 -3.12454 D8 0.01221 -0.00024 -0.00169 -0.00007 -0.00175 0.01046 D9 -0.02679 0.00070 0.00086 0.00257 0.00346 -0.02333 D10 3.08226 0.00021 -0.00696 0.01656 0.00979 3.09205 D11 3.06874 0.00142 0.00273 0.00077 0.00346 3.07220 D12 -0.10539 0.00093 -0.00508 0.01476 0.00979 -0.09560 D13 0.26399 -0.00054 -0.04789 -0.00663 -0.05445 0.20954 D14 -1.93170 -0.00010 0.00562 -0.00165 0.00407 -1.92763 D15 2.22282 0.00101 0.01403 -0.00930 0.00495 2.22777 D16 -2.83082 -0.00133 -0.04996 -0.00490 -0.05471 -2.88552 D17 1.25667 -0.00088 0.00355 0.00008 0.00382 1.26049 D18 -0.87200 0.00022 0.01197 -0.00757 0.00470 -0.86729 D19 0.02466 -0.00066 -0.00246 -0.00057 -0.00301 0.02165 D20 -3.13186 -0.00026 0.00126 0.00276 0.00407 -3.12779 D21 -3.08276 -0.00029 0.00534 -0.01555 -0.01033 -3.09309 D22 0.04390 0.00011 0.00907 -0.01223 -0.00325 0.04065 D23 -1.16183 0.00051 -0.00043 -0.02288 -0.02345 -1.18528 D24 2.98036 0.00247 0.01008 -0.00681 0.00297 2.98333 D25 0.88639 0.00236 -0.01072 -0.01633 -0.02718 0.85921 D26 1.94597 0.00009 -0.00826 -0.00813 -0.01638 1.92959 D27 -0.19503 0.00204 0.00226 0.00794 0.01004 -0.18499 D28 -2.28899 0.00194 -0.01854 -0.00159 -0.02012 -2.30911 D29 -0.00306 0.00019 0.00245 -0.00128 0.00113 -0.00193 D30 3.13326 0.00027 0.00460 0.00086 0.00544 3.13870 D31 -3.12969 -0.00022 -0.00133 -0.00463 -0.00600 -3.13569 D32 0.00663 -0.00013 0.00082 -0.00249 -0.00169 0.00494 D33 -0.01676 0.00024 -0.00068 0.00104 0.00036 -0.01640 D34 3.13143 -0.00004 -0.00153 0.00189 0.00038 3.13180 D35 3.13011 0.00016 -0.00284 -0.00109 -0.00395 3.12616 D36 -0.00488 -0.00012 -0.00369 -0.00025 -0.00394 -0.00882 D37 -2.81662 0.00276 0.03812 0.03110 0.06922 -2.74740 D38 -0.70615 0.00186 0.01564 0.00879 0.02422 -0.68192 D39 -0.72924 0.00335 0.04847 0.03752 0.08603 -0.64321 D40 1.38123 0.00245 0.02599 0.01521 0.04104 1.42226 D41 1.27125 0.00273 0.04003 0.03204 0.07189 1.34314 D42 -2.90146 0.00183 0.01755 0.00973 0.02690 -2.87457 D43 0.99660 -0.00249 -0.01174 -0.00759 -0.01975 0.97685 D44 3.06527 0.00009 0.00572 0.00627 0.01334 3.07861 D45 -1.14580 -0.00189 -0.01843 -0.01691 -0.03529 -1.18109 D46 -0.21865 0.00100 -0.00056 0.00651 0.00615 -0.21250 D47 1.68318 0.00058 0.00808 -0.00374 0.00423 1.68740 Item Value Threshold Converged? Maximum Force 0.022981 0.000450 NO RMS Force 0.003491 0.000300 NO Maximum Displacement 0.102695 0.001800 NO RMS Displacement 0.022761 0.001200 NO Predicted change in Energy=-1.352326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690173 1.398146 0.070687 2 6 0 -0.502120 0.672736 0.004351 3 6 0 -0.476990 -0.736340 -0.003787 4 6 0 0.755620 -1.406030 0.026763 5 6 0 1.946702 -0.675570 0.091172 6 6 0 1.915474 0.723494 0.123069 7 1 0 0.671641 2.487582 0.079685 8 1 0 0.786942 -2.494570 0.007806 9 1 0 2.900910 -1.199645 0.117418 10 1 0 2.843213 1.289078 0.182381 11 6 0 -1.752686 -1.475075 -0.010607 12 1 0 -2.302763 -1.351894 0.940437 13 6 0 -1.836027 1.368481 -0.120985 14 1 0 -1.727668 2.446493 -0.363714 15 1 0 -2.447953 1.279306 0.796585 16 1 0 -1.660260 -2.552783 -0.173030 17 16 0 -2.882414 -0.752473 -1.383980 18 8 0 -4.215629 -1.142270 -0.937114 19 8 0 -2.542881 0.823543 -1.217504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397205 0.000000 3 C 2.433895 1.409324 0.000000 4 C 2.805283 2.429749 1.403119 0.000000 5 C 2.424784 2.796819 2.426312 1.398712 0.000000 6 C 1.399736 2.421040 2.805547 2.426810 1.399776 7 H 1.089631 2.162650 3.423448 3.894877 3.410490 8 H 3.894426 3.419579 2.165417 1.089156 2.158878 9 H 3.411460 3.885770 3.411678 2.157100 1.088971 10 H 2.158692 3.406292 3.893677 3.412604 2.161456 11 C 3.772210 2.485404 1.474170 2.509534 3.786163 12 H 4.156544 2.866653 2.145674 3.192404 4.385957 13 C 2.533635 1.509662 2.508185 3.799523 4.304903 14 H 2.670897 2.187157 3.438630 4.600122 4.843056 15 H 3.223180 2.186739 2.930550 4.250475 4.861290 16 H 4.603670 3.431724 2.174451 2.681686 4.074789 17 S 4.416401 3.102335 2.773313 3.956340 5.049985 18 O 5.615716 4.239192 3.874700 5.070695 6.264942 19 O 3.527356 2.383354 2.859065 4.171247 4.910837 6 7 8 9 10 6 C 0.000000 7 H 2.158937 0.000000 8 H 3.412156 4.984005 0.000000 9 H 2.160921 4.308910 2.481473 0.000000 10 H 1.088164 2.482476 4.309840 2.490239 0.000000 11 C 4.278665 4.646307 2.736680 4.663497 5.366570 12 H 4.771672 4.932500 3.423710 5.270556 5.833563 13 C 3.814359 2.753371 4.671158 5.393578 4.689736 14 H 4.059331 2.440281 5.556563 5.911814 4.746660 15 H 4.449949 3.421365 5.032779 5.934375 5.326704 16 H 4.858760 5.559399 2.454565 4.766510 5.930218 17 S 5.241127 5.027085 4.293733 5.991744 6.277278 18 O 6.495806 6.172124 5.267571 7.194474 7.549303 19 O 4.656616 3.845110 4.857878 5.959040 5.584479 11 12 13 14 15 11 C 0.000000 12 H 1.105552 0.000000 13 C 2.846918 2.957178 0.000000 14 H 3.937513 4.057005 1.110301 0.000000 15 H 2.953231 2.639127 1.106499 1.796505 0.000000 16 H 1.093791 1.759192 3.925547 5.003366 4.030574 17 S 1.919530 2.469457 2.681143 3.550742 3.011934 18 O 2.652407 2.688530 3.554215 4.404312 3.463296 19 O 2.713790 3.073580 1.413843 2.006862 2.067192 16 17 18 19 16 H 0.000000 17 S 2.490216 0.000000 18 O 3.017164 1.459141 0.000000 19 O 3.642736 1.620748 2.596368 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 2.075191 1.267623 0.042200 2 6 0 0.803509 0.733315 0.264732 3 6 0 0.607254 -0.662232 0.253536 4 6 0 1.692864 -1.510981 -0.010701 5 6 0 2.963711 -0.971433 -0.234823 6 6 0 3.158194 0.414306 -0.199080 7 1 0 2.228429 2.346369 0.053269 8 1 0 1.549672 -2.590420 -0.034503 9 1 0 3.803862 -1.634147 -0.436847 10 1 0 4.149706 0.830906 -0.364766 11 6 0 -0.732387 -1.199213 0.553851 12 1 0 -1.015583 -1.028024 1.608716 13 6 0 -0.397669 1.626440 0.461149 14 1 0 -0.184131 2.683622 0.197451 15 1 0 -0.781031 1.598358 1.498735 16 1 0 -0.849280 -2.272115 0.376103 17 16 0 -2.029212 -0.266360 -0.510398 18 8 0 -3.262458 -0.465941 0.243502 19 8 0 -1.419825 1.233473 -0.433125 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4155319 0.6887707 0.5679408 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 340.9681575342 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000092 0.000070 -0.000987 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.747855159876E-01 A.U. after 17 cycles NFock= 16 Conv=0.28D-08 -V/T= 0.9978 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 0.003105455 -0.000652064 0.000014512 2 6 -0.003858884 0.002518308 -0.000275093 3 6 0.000486061 -0.001521449 0.001784025 4 6 0.002511036 0.000854629 -0.000054406 5 6 -0.001838597 -0.000020923 -0.000161490 6 6 -0.001587699 0.000085375 -0.000090741 7 1 -0.000079989 -0.000328286 -0.000062148 8 1 -0.000077352 0.000616396 0.000111081 9 1 0.000099376 0.000122893 0.000122707 10 1 0.000054323 -0.000130933 -0.000015720 11 6 -0.013219526 0.009346941 -0.013543478 12 1 0.000498243 -0.001405376 0.000652978 13 6 0.010906017 0.003821381 0.013427845 14 1 -0.001586753 -0.000854400 -0.002069384 15 1 0.000000227 -0.000513905 0.000899092 16 1 0.000181099 -0.001507983 -0.001121727 17 16 0.007323233 -0.029509993 0.009959031 18 8 0.000578048 0.002028800 0.001348864 19 8 -0.003494320 0.017050591 -0.010925946 ------------------------------------------------------------------- Cartesian Forces: Max 0.029509993 RMS 0.006320554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019263615 RMS 0.003085061 Search for a local minimum. Step number 12 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 DE= -1.79D-03 DEPred=-1.35D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.4000D+00 6.3314D-01 Trust test= 1.32D+00 RLast= 2.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01479 0.01561 0.01781 0.01953 0.02021 Eigenvalues --- 0.02044 0.02059 0.02229 0.02423 0.02823 Eigenvalues --- 0.04472 0.06493 0.06931 0.08052 0.09489 Eigenvalues --- 0.09943 0.10996 0.12256 0.12789 0.13307 Eigenvalues --- 0.15947 0.15997 0.16000 0.16021 0.16252 Eigenvalues --- 0.19539 0.21993 0.22084 0.22897 0.23856 Eigenvalues --- 0.24612 0.31684 0.34066 0.34746 0.34810 Eigenvalues --- 0.34891 0.34965 0.35012 0.35571 0.35986 Eigenvalues --- 0.36478 0.36853 0.40390 0.43677 0.52329 Eigenvalues --- 0.52875 0.54495 0.57645 0.64340 1.07095 Eigenvalues --- 1.90931 RFO step: Lambda=-9.24844689D-04 EMin= 1.47861459D-02 Quartic linear search produced a step of 0.49659. Iteration 1 RMS(Cart)= 0.01683990 RMS(Int)= 0.00028799 Iteration 2 RMS(Cart)= 0.00029035 RMS(Int)= 0.00010989 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64034 0.00113 0.00125 0.00392 0.00517 2.64551 R2 2.64512 -0.00206 0.00053 -0.00326 -0.00273 2.64239 R3 2.05910 -0.00033 -0.00016 -0.00043 -0.00059 2.05851 R4 2.66324 0.00282 -0.00696 -0.00111 -0.00816 2.65508 R5 2.85285 -0.00284 -0.00820 -0.00556 -0.01374 2.83911 R6 2.65151 0.00059 0.00359 0.00023 0.00382 2.65533 R7 2.78578 0.00259 -0.00525 0.00342 -0.00193 2.78384 R8 2.64318 -0.00183 0.00068 -0.00304 -0.00236 2.64083 R9 2.05821 -0.00062 -0.00006 -0.00135 -0.00141 2.05679 R10 2.64519 -0.00113 0.00397 -0.00695 -0.00298 2.64221 R11 2.05786 0.00003 -0.00027 -0.00040 -0.00067 2.05719 R12 2.05633 -0.00002 0.00021 -0.00040 -0.00019 2.05614 R13 2.08919 0.00016 -0.00112 0.00227 0.00116 2.09035 R14 2.06696 0.00167 -0.00286 0.00360 0.00073 2.06770 R15 3.62739 -0.01697 -0.01008 -0.01138 -0.02153 3.60586 R16 2.09817 -0.00053 -0.00307 0.00001 -0.00305 2.09511 R17 2.09098 0.00079 0.00049 0.00248 0.00297 2.09395 R18 2.67178 0.01196 -0.00743 0.01562 0.00833 2.68011 R19 2.75738 -0.00066 0.00664 0.00253 0.00917 2.76655 R20 3.06277 0.01926 0.01441 0.00858 0.02310 3.08587 A1 2.09270 0.00042 -0.00235 0.00149 -0.00086 2.09185 A2 2.10015 -0.00030 0.00174 -0.00143 0.00031 2.10046 A3 2.09033 -0.00012 0.00061 -0.00006 0.00055 2.09088 A4 2.09920 -0.00069 0.00184 -0.00198 -0.00016 2.09904 A5 2.11608 0.00026 -0.00260 0.00046 -0.00217 2.11392 A6 2.06696 0.00044 0.00077 0.00157 0.00237 2.06933 A7 2.08603 -0.00134 0.00295 -0.00224 0.00073 2.08677 A8 2.07788 0.00144 0.00909 0.00244 0.01146 2.08934 A9 2.11897 -0.00010 -0.01195 -0.00008 -0.01203 2.10694 A10 2.09419 0.00070 -0.00319 0.00216 -0.00104 2.09315 A11 2.09659 -0.00041 0.00341 -0.00178 0.00162 2.09821 A12 2.09238 -0.00029 -0.00018 -0.00040 -0.00058 2.09180 A13 2.09905 0.00062 -0.00016 0.00089 0.00073 2.09977 A14 2.08973 -0.00015 -0.00025 0.00174 0.00149 2.09122 A15 2.09441 -0.00048 0.00041 -0.00263 -0.00222 2.09219 A16 2.09487 0.00030 0.00095 -0.00029 0.00065 2.09553 A17 2.09191 0.00000 -0.00086 0.00220 0.00134 2.09326 A18 2.09638 -0.00029 -0.00008 -0.00191 -0.00199 2.09439 A19 1.95062 -0.00178 0.00971 0.00122 0.01109 1.96171 A20 2.00569 0.00028 -0.01014 -0.00102 -0.01125 1.99444 A21 1.90072 0.00281 0.00117 0.00317 0.00403 1.90475 A22 1.85414 0.00007 -0.00991 -0.00498 -0.01484 1.83930 A23 1.85532 0.00145 -0.00675 0.00455 -0.00224 1.85308 A24 1.89062 -0.00286 0.01614 -0.00273 0.01369 1.90431 A25 1.95992 0.00235 0.00233 0.00905 0.01090 1.97082 A26 1.96347 -0.00078 0.00635 0.00085 0.00725 1.97071 A27 1.90552 -0.00098 0.00709 0.00075 0.00775 1.91327 A28 1.88968 0.00035 -0.02697 -0.00007 -0.02694 1.86274 A29 1.82706 -0.00164 0.01977 -0.00884 0.01060 1.83766 A30 1.91302 0.00065 -0.00752 -0.00262 -0.01027 1.90275 A31 1.79063 -0.00129 0.00341 -0.00021 0.00334 1.79397 A32 1.74089 0.00224 0.00555 0.00539 0.01082 1.75171 A33 2.00394 -0.00108 -0.02366 -0.01643 -0.04016 1.96378 A34 2.16421 -0.00622 -0.00562 -0.00795 -0.01355 2.15065 D1 0.00517 -0.00042 -0.00106 -0.00247 -0.00352 0.00165 D2 -3.08904 -0.00083 -0.00116 -0.00368 -0.00476 -3.09380 D3 -3.13877 -0.00011 -0.00010 -0.00206 -0.00217 -3.14094 D4 0.05020 -0.00051 -0.00020 -0.00326 -0.00340 0.04680 D5 0.01472 -0.00005 0.00010 0.00038 0.00049 0.01521 D6 -3.13346 0.00015 0.00009 0.00088 0.00096 -3.13250 D7 -3.12454 -0.00036 -0.00086 -0.00003 -0.00086 -3.12539 D8 0.01046 -0.00016 -0.00087 0.00047 -0.00038 0.01008 D9 -0.02333 0.00070 0.00172 0.00189 0.00357 -0.01976 D10 3.09205 0.00078 0.00486 0.00709 0.01211 3.10416 D11 3.07220 0.00109 0.00172 0.00303 0.00465 3.07685 D12 -0.09560 0.00117 0.00486 0.00823 0.01320 -0.08241 D13 0.20954 0.00161 -0.02704 0.00263 -0.02451 0.18503 D14 -1.92763 -0.00003 0.00202 -0.00472 -0.00262 -1.93025 D15 2.22777 0.00035 0.00246 -0.00248 0.00010 2.22787 D16 -2.88552 0.00124 -0.02717 0.00155 -0.02566 -2.91118 D17 1.26049 -0.00040 0.00190 -0.00580 -0.00377 1.25672 D18 -0.86729 -0.00002 0.00234 -0.00357 -0.00105 -0.86835 D19 0.02165 -0.00048 -0.00149 0.00090 -0.00056 0.02109 D20 -3.12779 -0.00024 0.00202 -0.00289 -0.00086 -3.12865 D21 -3.09309 -0.00058 -0.00513 -0.00447 -0.00956 -3.10265 D22 0.04065 -0.00034 -0.00162 -0.00826 -0.00985 0.03080 D23 -1.18528 -0.00026 -0.01165 -0.01587 -0.02762 -1.21290 D24 2.98333 0.00084 0.00148 -0.00943 -0.00814 2.97518 D25 0.85921 0.00223 -0.01350 -0.00758 -0.02119 0.83802 D26 1.92959 -0.00020 -0.00814 -0.01059 -0.01877 1.91081 D27 -0.18499 0.00089 0.00498 -0.00415 0.00070 -0.18429 D28 -2.30911 0.00229 -0.00999 -0.00231 -0.01235 -2.32145 D29 -0.00193 -0.00001 0.00056 -0.00301 -0.00246 -0.00438 D30 3.13870 0.00008 0.00270 -0.00374 -0.00105 3.13764 D31 -3.13569 -0.00024 -0.00298 0.00078 -0.00217 -3.13786 D32 0.00494 -0.00016 -0.00084 0.00005 -0.00077 0.00417 D33 -0.01640 0.00025 0.00018 0.00236 0.00253 -0.01387 D34 3.13180 0.00005 0.00019 0.00185 0.00203 3.13384 D35 3.12616 0.00017 -0.00196 0.00309 0.00112 3.12728 D36 -0.00882 -0.00004 -0.00196 0.00258 0.00063 -0.00819 D37 -2.74740 0.00181 0.03437 0.02264 0.05699 -2.69041 D38 -0.68192 0.00101 0.01203 0.00682 0.01871 -0.66322 D39 -0.64321 0.00204 0.04272 0.02840 0.07111 -0.57210 D40 1.42226 0.00124 0.02038 0.01259 0.03283 1.45509 D41 1.34314 0.00151 0.03570 0.02363 0.05925 1.40239 D42 -2.87457 0.00071 0.01336 0.00782 0.02096 -2.85360 D43 0.97685 -0.00113 -0.00981 -0.00129 -0.01120 0.96565 D44 3.07861 0.00022 0.00662 0.00480 0.01183 3.09044 D45 -1.18109 0.00007 -0.01752 -0.00113 -0.01858 -1.19967 D46 -0.21250 0.00049 0.00306 -0.00024 0.00285 -0.20965 D47 1.68740 -0.00014 0.00210 -0.00311 -0.00117 1.68624 Item Value Threshold Converged? Maximum Force 0.019264 0.000450 NO RMS Force 0.003085 0.000300 NO Maximum Displacement 0.076943 0.001800 NO RMS Displacement 0.016820 0.001200 NO Predicted change in Energy=-6.938880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.690608 1.398947 0.062966 2 6 0 -0.504735 0.673111 -0.001486 3 6 0 -0.480903 -0.731690 -0.004512 4 6 0 0.752256 -1.404219 0.033480 5 6 0 1.942459 -0.674851 0.099428 6 6 0 1.913129 0.722849 0.122574 7 1 0 0.673642 2.488128 0.066008 8 1 0 0.783597 -2.492084 0.019372 9 1 0 2.896668 -1.197799 0.132505 10 1 0 2.842511 1.285597 0.181267 11 6 0 -1.747686 -1.483362 -0.024819 12 1 0 -2.306912 -1.392611 0.925250 13 6 0 -1.830052 1.369357 -0.127800 14 1 0 -1.730104 2.451293 -0.348269 15 1 0 -2.449970 1.286203 0.786863 16 1 0 -1.630170 -2.558455 -0.190923 17 16 0 -2.881244 -0.762175 -1.379782 18 8 0 -4.220541 -1.105147 -0.898188 19 8 0 -2.549270 0.829118 -1.224297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399942 0.000000 3 C 2.432408 1.405007 0.000000 4 C 2.803999 2.428281 1.405140 0.000000 5 C 2.422623 2.795702 2.426256 1.397466 0.000000 6 C 1.398292 2.421556 2.804144 2.424868 1.398199 7 H 1.089317 2.165044 3.421283 3.893276 3.408145 8 H 3.892386 3.417411 2.167606 1.088408 2.156781 9 H 3.408024 3.884303 3.412333 2.156599 1.088616 10 H 2.158131 3.407726 3.892177 3.409709 2.158737 11 C 3.776333 2.489146 1.473147 2.501874 3.779722 12 H 4.185864 2.893767 2.153040 3.186518 4.387974 13 C 2.528042 1.502391 2.499961 3.793027 4.296773 14 H 2.671403 2.187171 3.436576 4.601393 4.843649 15 H 3.224899 2.186622 2.928378 4.249731 4.859191 16 H 4.594725 3.427172 2.166248 2.656797 4.049191 17 S 4.417023 3.099603 2.766574 3.951183 5.046167 18 O 5.595864 4.215862 3.863033 5.068152 6.258032 19 O 3.532501 2.387410 2.863938 4.179697 4.918313 6 7 8 9 10 6 C 0.000000 7 H 2.157716 0.000000 8 H 3.409147 4.981644 0.000000 9 H 2.157855 4.304919 2.480532 0.000000 10 H 1.088062 2.482611 4.305369 2.484465 0.000000 11 C 4.276758 4.652291 2.725229 4.655784 5.364654 12 H 4.788341 4.968111 3.403044 5.267224 5.851740 13 C 3.806845 2.749126 4.665142 5.385159 4.683522 14 H 4.059848 2.439463 5.557952 5.912195 4.748480 15 H 4.449190 3.423625 5.031944 5.931694 5.327017 16 H 4.839442 5.553518 2.423820 4.737959 5.909326 17 S 5.239120 5.029114 4.287339 5.988410 6.276273 18 O 6.481160 6.147709 5.273226 7.192050 7.534427 19 O 4.662442 3.847644 4.866734 5.967206 5.590643 11 12 13 14 15 11 C 0.000000 12 H 1.106164 0.000000 13 C 2.855765 2.994123 0.000000 14 H 3.947966 4.090251 1.108685 0.000000 15 H 2.970273 2.686198 1.108072 1.778811 0.000000 16 H 1.094178 1.750147 3.933401 5.013214 4.050868 17 S 1.908137 2.457738 2.686241 3.565883 3.012673 18 O 2.649685 2.658860 3.525778 4.376409 3.419485 19 O 2.725591 3.100865 1.418252 2.017402 2.064838 16 17 18 19 16 H 0.000000 17 S 2.491022 0.000000 18 O 3.053252 1.463995 0.000000 19 O 3.658996 1.632971 2.576990 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 2.070909 1.271740 0.041068 2 6 0 0.797513 0.733542 0.261621 3 6 0 0.605300 -0.658211 0.250560 4 6 0 1.695383 -1.506581 -0.007132 5 6 0 2.964735 -0.964190 -0.225003 6 6 0 3.155313 0.420593 -0.193104 7 1 0 2.221552 2.350553 0.049959 8 1 0 1.556142 -2.585799 -0.030190 9 1 0 3.808709 -1.623313 -0.420834 10 1 0 4.147154 0.837145 -0.356253 11 6 0 -0.730249 -1.213059 0.530944 12 1 0 -1.030071 -1.076800 1.586946 13 6 0 -0.398166 1.622328 0.455497 14 1 0 -0.188897 2.685191 0.219466 15 1 0 -0.791106 1.597036 1.491248 16 1 0 -0.820520 -2.286619 0.339773 17 16 0 -2.026644 -0.281297 -0.514124 18 8 0 -3.251540 -0.440580 0.271713 19 8 0 -1.428597 1.236379 -0.439318 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4152291 0.6903423 0.5687753 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 341.0512688018 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000012 -0.000763 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.758150132094E-01 A.U. after 17 cycles NFock= 16 Conv=0.36D-08 -V/T= 0.9978 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 0.002078061 -0.001132872 0.000198707 2 6 -0.000600089 0.004397489 -0.000327165 3 6 0.002590496 -0.004738944 0.001662033 4 6 0.002446828 0.001490339 0.000139742 5 6 -0.001449772 -0.002093863 -0.000249970 6 6 -0.001283231 0.002227721 -0.000000305 7 1 -0.000258769 -0.000229229 -0.000094648 8 1 -0.000220531 0.000284785 0.000082524 9 1 0.000323315 -0.000240326 0.000126003 10 1 0.000175240 0.000168383 -0.000021526 11 6 -0.013786106 0.008547437 -0.011776084 12 1 0.001076755 -0.000449477 0.001247688 13 6 0.003978352 0.004136268 0.012850502 14 1 -0.000978477 -0.000624825 -0.004044594 15 1 0.000472822 -0.001551603 0.001228686 16 1 -0.000441429 -0.001978245 -0.002057539 17 16 0.003208761 -0.024829204 0.010628298 18 8 0.003501027 0.001533258 -0.000146307 19 8 -0.000833253 0.015082907 -0.009446047 ------------------------------------------------------------------- Cartesian Forces: Max 0.024829204 RMS 0.005594526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016099113 RMS 0.002699252 Search for a local minimum. Step number 13 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.03D-03 DEPred=-6.94D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.4000D+00 4.6056D-01 Trust test= 1.48D+00 RLast= 1.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01452 0.01562 0.01715 0.01836 0.01953 Eigenvalues --- 0.02036 0.02065 0.02119 0.02412 0.02476 Eigenvalues --- 0.04427 0.06869 0.07349 0.08482 0.09329 Eigenvalues --- 0.10079 0.11225 0.12287 0.12830 0.13241 Eigenvalues --- 0.15985 0.15996 0.16000 0.16042 0.16354 Eigenvalues --- 0.19607 0.21990 0.22035 0.22918 0.24049 Eigenvalues --- 0.24795 0.30390 0.34062 0.34727 0.34813 Eigenvalues --- 0.34833 0.34965 0.35022 0.35566 0.36162 Eigenvalues --- 0.36646 0.37117 0.39915 0.41268 0.52618 Eigenvalues --- 0.53014 0.55751 0.57631 0.66142 1.04367 Eigenvalues --- 1.52307 RFO step: Lambda=-8.34529395D-04 EMin= 1.45229353D-02 Quartic linear search produced a step of 0.96237. Iteration 1 RMS(Cart)= 0.02269781 RMS(Int)= 0.00051956 Iteration 2 RMS(Cart)= 0.00054496 RMS(Int)= 0.00009658 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009658 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64551 0.00027 0.00498 -0.00198 0.00299 2.64849 R2 2.64239 -0.00145 -0.00263 -0.00046 -0.00308 2.63931 R3 2.05851 -0.00023 -0.00057 -0.00010 -0.00067 2.05784 R4 2.65508 0.00486 -0.00785 0.00665 -0.00129 2.65379 R5 2.83911 0.00032 -0.01322 -0.00174 -0.01494 2.82416 R6 2.65533 0.00057 0.00368 0.00067 0.00433 2.65966 R7 2.78384 0.00389 -0.00186 0.00105 -0.00088 2.78296 R8 2.64083 -0.00130 -0.00227 -0.00044 -0.00270 2.63813 R9 2.05679 -0.00029 -0.00136 0.00023 -0.00113 2.05566 R10 2.64221 0.00155 -0.00287 0.00844 0.00559 2.64780 R11 2.05719 0.00040 -0.00065 0.00147 0.00082 2.05800 R12 2.05614 0.00024 -0.00019 0.00111 0.00092 2.05706 R13 2.09035 0.00049 0.00111 -0.00004 0.00108 2.09143 R14 2.06770 0.00221 0.00070 0.00352 0.00423 2.07193 R15 3.60586 -0.01510 -0.02072 -0.01195 -0.03279 3.57307 R16 2.09511 0.00011 -0.00294 0.00078 -0.00216 2.09296 R17 2.09395 0.00087 0.00286 0.00041 0.00327 2.09723 R18 2.68011 0.00875 0.00802 0.00016 0.00836 2.68847 R19 2.76655 -0.00361 0.00883 -0.00149 0.00734 2.77389 R20 3.08587 0.01610 0.02223 0.01330 0.03562 3.12149 A1 2.09185 0.00061 -0.00083 0.00151 0.00067 2.09251 A2 2.10046 -0.00058 0.00030 -0.00286 -0.00255 2.09791 A3 2.09088 -0.00003 0.00053 0.00134 0.00188 2.09276 A4 2.09904 -0.00053 -0.00015 -0.00049 -0.00063 2.09841 A5 2.11392 0.00047 -0.00208 -0.00087 -0.00289 2.11103 A6 2.06933 0.00007 0.00228 0.00139 0.00359 2.07292 A7 2.08677 -0.00124 0.00070 -0.00012 0.00061 2.08737 A8 2.08934 -0.00011 0.01103 -0.00255 0.00830 2.09764 A9 2.10694 0.00135 -0.01158 0.00269 -0.00880 2.09814 A10 2.09315 0.00072 -0.00100 0.00064 -0.00039 2.09276 A11 2.09821 -0.00058 0.00156 -0.00143 0.00014 2.09835 A12 2.09180 -0.00014 -0.00056 0.00081 0.00026 2.09206 A13 2.09977 0.00033 0.00070 -0.00092 -0.00022 2.09955 A14 2.09122 -0.00022 0.00143 -0.00058 0.00086 2.09208 A15 2.09219 -0.00011 -0.00213 0.00149 -0.00064 2.09155 A16 2.09553 0.00012 0.00063 -0.00059 0.00004 2.09556 A17 2.09326 -0.00011 0.00129 -0.00067 0.00062 2.09388 A18 2.09439 0.00000 -0.00192 0.00126 -0.00066 2.09373 A19 1.96171 -0.00209 0.01067 -0.00508 0.00561 1.96732 A20 1.99444 0.00036 -0.01083 -0.00027 -0.01111 1.98333 A21 1.90475 0.00297 0.00388 0.00531 0.00880 1.91355 A22 1.83930 0.00053 -0.01428 0.00027 -0.01404 1.82526 A23 1.85308 0.00143 -0.00215 0.00962 0.00732 1.86041 A24 1.90431 -0.00330 0.01318 -0.00953 0.00394 1.90825 A25 1.97082 0.00165 0.01049 0.00315 0.01349 1.98430 A26 1.97071 -0.00113 0.00697 -0.00359 0.00339 1.97411 A27 1.91327 -0.00072 0.00746 0.00180 0.00922 1.92249 A28 1.86274 0.00161 -0.02593 0.00955 -0.01638 1.84636 A29 1.83766 -0.00243 0.01020 -0.01573 -0.00583 1.83183 A30 1.90275 0.00098 -0.00989 0.00421 -0.00575 1.89700 A31 1.79397 -0.00117 0.00321 -0.00074 0.00273 1.79670 A32 1.75171 0.00234 0.01041 0.00515 0.01535 1.76705 A33 1.96378 -0.00073 -0.03864 -0.01322 -0.05187 1.91191 A34 2.15065 -0.00526 -0.01304 -0.00984 -0.02277 2.12788 D1 0.00165 -0.00038 -0.00339 -0.00038 -0.00373 -0.00208 D2 -3.09380 -0.00049 -0.00458 -0.00120 -0.00568 -3.09947 D3 -3.14094 -0.00016 -0.00209 -0.00166 -0.00375 3.13850 D4 0.04680 -0.00028 -0.00327 -0.00249 -0.00570 0.04111 D5 0.01521 0.00001 0.00047 -0.00055 -0.00007 0.01514 D6 -3.13250 0.00012 0.00093 -0.00097 -0.00006 -3.13255 D7 -3.12539 -0.00020 -0.00083 0.00073 -0.00005 -3.12545 D8 0.01008 -0.00010 -0.00037 0.00031 -0.00004 0.01005 D9 -0.01976 0.00054 0.00344 0.00140 0.00478 -0.01498 D10 3.10416 0.00083 0.01166 0.00209 0.01383 3.11799 D11 3.07685 0.00066 0.00448 0.00215 0.00652 3.08337 D12 -0.08241 0.00095 0.01270 0.00283 0.01557 -0.06684 D13 0.18503 0.00243 -0.02359 0.01311 -0.01063 0.17440 D14 -1.93025 -0.00009 -0.00252 0.00083 -0.00167 -1.93192 D15 2.22787 -0.00006 0.00009 -0.00341 -0.00329 2.22458 D16 -2.91118 0.00234 -0.02469 0.01234 -0.01244 -2.92362 D17 1.25672 -0.00018 -0.00362 0.00007 -0.00348 1.25324 D18 -0.86835 -0.00016 -0.00101 -0.00417 -0.00510 -0.87345 D19 0.02109 -0.00033 -0.00054 -0.00155 -0.00205 0.01904 D20 -3.12865 -0.00014 -0.00082 0.00044 -0.00038 -3.12903 D21 -3.10265 -0.00060 -0.00920 -0.00218 -0.01128 -3.11393 D22 0.03080 -0.00041 -0.00948 -0.00019 -0.00961 0.02118 D23 -1.21290 -0.00075 -0.02658 -0.01891 -0.04558 -1.25848 D24 2.97518 -0.00014 -0.00784 -0.01521 -0.02323 2.95195 D25 0.83802 0.00167 -0.02039 -0.00664 -0.02717 0.81085 D26 1.91081 -0.00049 -0.01807 -0.01825 -0.03637 1.87444 D27 -0.18429 0.00012 0.00067 -0.01455 -0.01402 -0.19831 D28 -2.32145 0.00193 -0.01188 -0.00598 -0.01796 -2.33942 D29 -0.00438 -0.00005 -0.00236 0.00064 -0.00173 -0.00611 D30 3.13764 0.00004 -0.00102 0.00070 -0.00033 3.13731 D31 -3.13786 -0.00024 -0.00209 -0.00133 -0.00339 -3.14125 D32 0.00417 -0.00015 -0.00074 -0.00127 -0.00199 0.00217 D33 -0.01387 0.00019 0.00243 0.00041 0.00281 -0.01106 D34 3.13384 0.00009 0.00196 0.00084 0.00279 3.13663 D35 3.12728 0.00010 0.00108 0.00035 0.00142 3.12870 D36 -0.00819 -0.00001 0.00061 0.00078 0.00140 -0.00679 D37 -2.69041 0.00077 0.05485 0.02193 0.07675 -2.61366 D38 -0.66322 0.00043 0.01800 0.00928 0.02716 -0.63606 D39 -0.57210 0.00075 0.06843 0.02441 0.09283 -0.47927 D40 1.45509 0.00040 0.03159 0.01175 0.04324 1.49833 D41 1.40239 0.00055 0.05702 0.02512 0.08210 1.48449 D42 -2.85360 0.00020 0.02017 0.01246 0.03250 -2.82110 D43 0.96565 -0.00009 -0.01078 0.00759 -0.00324 0.96241 D44 3.09044 0.00006 0.01139 0.00307 0.01445 3.10489 D45 -1.19967 0.00114 -0.01788 0.00810 -0.00972 -1.20939 D46 -0.20965 -0.00032 0.00275 -0.01050 -0.00771 -0.21736 D47 1.68624 -0.00072 -0.00112 -0.01316 -0.01454 1.67170 Item Value Threshold Converged? Maximum Force 0.016099 0.000450 NO RMS Force 0.002699 0.000300 NO Maximum Displacement 0.114983 0.001800 NO RMS Displacement 0.022655 0.001200 NO Predicted change in Energy=-7.630358D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688643 1.399724 0.055940 2 6 0 -0.508231 0.673336 -0.008238 3 6 0 -0.484109 -0.730781 -0.006101 4 6 0 0.750509 -1.404738 0.042583 5 6 0 1.939161 -0.675834 0.111343 6 6 0 1.909546 0.724944 0.124768 7 1 0 0.669559 2.488509 0.051349 8 1 0 0.781625 -2.492059 0.032906 9 1 0 2.893936 -1.198037 0.153027 10 1 0 2.839429 1.287835 0.183169 11 6 0 -1.743595 -1.493064 -0.043552 12 1 0 -2.300898 -1.444960 0.911415 13 6 0 -1.824219 1.369920 -0.136402 14 1 0 -1.735481 2.453447 -0.347943 15 1 0 -2.449688 1.290797 0.776940 16 1 0 -1.603471 -2.564791 -0.227657 17 16 0 -2.882594 -0.773646 -1.370275 18 8 0 -4.222496 -1.048064 -0.837342 19 8 0 -2.554343 0.839676 -1.236296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401523 0.000000 3 C 2.432745 1.404326 0.000000 4 C 2.805177 2.430104 1.407434 0.000000 5 C 2.423800 2.797193 2.426736 1.396038 0.000000 6 C 1.396663 2.421982 2.804611 2.426040 1.401156 7 H 1.088961 2.164622 3.420245 3.894098 3.410067 8 H 3.892962 3.418354 2.169263 1.087809 2.155160 9 H 3.408974 3.886230 3.413918 2.156201 1.089049 10 H 2.157449 3.408970 3.893140 3.410763 2.161397 11 C 3.780729 2.494126 1.472679 2.497154 3.775520 12 H 4.214430 2.923456 2.156991 3.172944 4.382895 13 C 2.520389 1.494483 2.495159 3.789458 4.290631 14 H 2.673917 2.188684 3.438328 4.606327 4.848334 15 H 3.221929 2.183350 2.926335 4.248111 4.855167 16 H 4.588202 3.425371 2.160012 2.638176 4.029060 17 S 4.417167 3.096207 2.759626 3.948909 5.045204 18 O 5.559579 4.176889 3.842808 5.062832 6.245365 19 O 3.535602 2.392147 2.874993 4.194636 4.929957 6 7 8 9 10 6 C 0.000000 7 H 2.157108 0.000000 8 H 3.410243 4.981862 0.000000 9 H 2.160482 4.306833 2.480077 0.000000 10 H 1.088550 2.483411 4.306360 2.486653 0.000000 11 C 4.277071 4.656741 2.716721 4.651062 5.365531 12 H 4.801576 5.003549 3.371964 5.255703 5.866982 13 C 3.798052 2.739602 4.661970 5.379513 4.675305 14 H 4.061699 2.438213 5.562274 5.917416 4.750846 15 H 4.443921 3.419166 5.030404 5.927721 5.322343 16 H 4.825749 5.548004 2.400388 4.715888 5.894987 17 S 5.238848 5.027967 4.283498 5.989061 6.277296 18 O 6.455320 6.101584 5.280500 7.186580 7.507907 19 O 4.668186 3.843204 4.882623 5.980488 5.595400 11 12 13 14 15 11 C 0.000000 12 H 1.106735 0.000000 13 C 2.865624 3.041166 0.000000 14 H 3.958240 4.135608 1.107544 0.000000 15 H 2.986914 2.743098 1.109804 1.768391 0.000000 16 H 1.096416 1.742960 3.941955 5.021415 4.073188 17 S 1.890786 2.448497 2.690256 3.574236 3.009961 18 O 2.640659 2.628349 3.477025 4.322654 3.349482 19 O 2.742559 3.145864 1.422676 2.015927 2.065813 16 17 18 19 16 H 0.000000 17 S 2.479905 0.000000 18 O 3.087308 1.467877 0.000000 19 O 3.675855 1.651820 2.550582 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 2.061279 1.279183 0.043013 2 6 0 0.788128 0.733858 0.257431 3 6 0 0.603825 -0.658257 0.244020 4 6 0 1.702237 -1.502522 -0.004124 5 6 0 2.968918 -0.953729 -0.212135 6 6 0 3.151055 0.435219 -0.182330 7 1 0 2.203147 2.358837 0.050650 8 1 0 1.568844 -2.581847 -0.028451 9 1 0 3.819147 -1.607794 -0.400120 10 1 0 4.141964 0.857097 -0.340628 11 6 0 -0.728640 -1.231279 0.498907 12 1 0 -1.035845 -1.144106 1.558571 13 6 0 -0.403593 1.615388 0.447654 14 1 0 -0.206836 2.683104 0.228738 15 1 0 -0.804831 1.588175 1.482029 16 1 0 -0.795373 -2.303443 0.279500 17 16 0 -2.024769 -0.302501 -0.517211 18 8 0 -3.230006 -0.405334 0.314349 19 8 0 -1.439141 1.240687 -0.453038 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4105624 0.6927406 0.5699648 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 341.1314717191 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000011 -0.000034 -0.001406 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.768666656422E-01 A.U. after 17 cycles NFock= 16 Conv=0.44D-08 -V/T= 0.9978 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 0.001827234 -0.001519789 0.000369207 2 6 0.002782454 0.002203982 -0.000422959 3 6 0.004776333 -0.004605816 0.001373551 4 6 0.001717995 0.002618957 0.000167731 5 6 -0.001034251 -0.000108382 -0.000196924 6 6 -0.000655317 0.000277266 0.000027200 7 1 -0.000157532 0.000018760 -0.000061688 8 1 -0.000275055 0.000027470 0.000117689 9 1 0.000116996 0.000003990 0.000120412 10 1 -0.000009165 -0.000092563 -0.000034947 11 6 -0.012628794 0.006450903 -0.009622933 12 1 0.001141348 0.000496380 0.001774039 13 6 -0.003509708 0.005013655 0.010774645 14 1 0.000107776 -0.000027058 -0.004546332 15 1 0.000742039 -0.002175934 0.001150350 16 1 -0.000751418 -0.001922608 -0.002424885 17 16 -0.000833261 -0.016626125 0.010729718 18 8 0.004835569 -0.000007216 -0.001709405 19 8 0.001806756 0.009974128 -0.007584469 ------------------------------------------------------------------- Cartesian Forces: Max 0.016626125 RMS 0.004480567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011818868 RMS 0.002178847 Search for a local minimum. Step number 14 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -1.05D-03 DEPred=-7.63D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.4000D+00 5.9563D-01 Trust test= 1.38D+00 RLast= 1.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01404 0.01557 0.01624 0.01802 0.01954 Eigenvalues --- 0.02036 0.02071 0.02121 0.02394 0.02465 Eigenvalues --- 0.04386 0.06870 0.07356 0.08947 0.09447 Eigenvalues --- 0.10327 0.11525 0.12324 0.12877 0.13022 Eigenvalues --- 0.15990 0.16000 0.16035 0.16058 0.16322 Eigenvalues --- 0.19599 0.21929 0.21999 0.23051 0.24071 Eigenvalues --- 0.24915 0.28602 0.34073 0.34618 0.34812 Eigenvalues --- 0.34848 0.34965 0.35018 0.35529 0.36198 Eigenvalues --- 0.36746 0.37086 0.38329 0.41479 0.52400 Eigenvalues --- 0.52936 0.55469 0.57947 0.67523 0.99938 Eigenvalues --- 1.29011 RFO step: Lambda=-6.63387927D-04 EMin= 1.40442413D-02 Quartic linear search produced a step of 0.64414. Iteration 1 RMS(Cart)= 0.01778519 RMS(Int)= 0.00029362 Iteration 2 RMS(Cart)= 0.00031496 RMS(Int)= 0.00007606 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64849 0.00037 0.00192 0.00181 0.00373 2.65222 R2 2.63931 -0.00116 -0.00198 -0.00125 -0.00322 2.63609 R3 2.05784 0.00002 -0.00043 0.00053 0.00009 2.05793 R4 2.65379 0.00349 -0.00083 0.00142 0.00056 2.65436 R5 2.82416 0.00413 -0.00963 0.00372 -0.00588 2.81828 R6 2.65966 -0.00026 0.00279 -0.00149 0.00128 2.66095 R7 2.78296 0.00501 -0.00057 0.00425 0.00365 2.78662 R8 2.63813 -0.00102 -0.00174 -0.00121 -0.00293 2.63520 R9 2.05566 -0.00004 -0.00073 0.00025 -0.00047 2.05519 R10 2.64780 -0.00067 0.00360 -0.00517 -0.00155 2.64625 R11 2.05800 0.00011 0.00053 -0.00031 0.00022 2.05823 R12 2.05706 -0.00006 0.00059 -0.00052 0.00008 2.05714 R13 2.09143 0.00098 0.00069 0.00161 0.00231 2.09373 R14 2.07193 0.00219 0.00272 0.00359 0.00631 2.07824 R15 3.57307 -0.01182 -0.02112 -0.01020 -0.03142 3.54165 R16 2.09296 0.00085 -0.00139 0.00152 0.00013 2.09309 R17 2.09723 0.00068 0.00211 -0.00029 0.00182 2.09905 R18 2.68847 0.00579 0.00538 0.00850 0.01400 2.70247 R19 2.77389 -0.00503 0.00473 -0.00213 0.00260 2.77648 R20 3.12149 0.01107 0.02294 0.00491 0.02787 3.14936 A1 2.09251 0.00065 0.00043 0.00211 0.00250 2.09501 A2 2.09791 -0.00049 -0.00164 -0.00154 -0.00316 2.09475 A3 2.09276 -0.00016 0.00121 -0.00057 0.00066 2.09342 A4 2.09841 -0.00066 -0.00041 -0.00216 -0.00256 2.09585 A5 2.11103 0.00095 -0.00186 0.00111 -0.00065 2.11038 A6 2.07292 -0.00030 0.00231 0.00114 0.00333 2.07625 A7 2.08737 -0.00130 0.00039 -0.00194 -0.00152 2.08585 A8 2.09764 -0.00098 0.00535 -0.00336 0.00180 2.09944 A9 2.09814 0.00229 -0.00567 0.00528 -0.00026 2.09788 A10 2.09276 0.00097 -0.00025 0.00263 0.00235 2.09511 A11 2.09835 -0.00076 0.00009 -0.00251 -0.00241 2.09595 A12 2.09206 -0.00021 0.00017 -0.00013 0.00005 2.09210 A13 2.09955 0.00034 -0.00014 0.00011 -0.00003 2.09952 A14 2.09208 -0.00010 0.00055 0.00109 0.00164 2.09372 A15 2.09155 -0.00023 -0.00041 -0.00120 -0.00161 2.08994 A16 2.09556 0.00001 0.00002 -0.00075 -0.00072 2.09484 A17 2.09388 0.00007 0.00040 0.00159 0.00199 2.09587 A18 2.09373 -0.00008 -0.00043 -0.00084 -0.00127 2.09245 A19 1.96732 -0.00214 0.00362 -0.00740 -0.00397 1.96336 A20 1.98333 0.00017 -0.00716 0.00106 -0.00602 1.97730 A21 1.91355 0.00308 0.00567 0.00616 0.01156 1.92512 A22 1.82526 0.00092 -0.00904 0.00275 -0.00633 1.81893 A23 1.86041 0.00105 0.00472 0.00806 0.01270 1.87311 A24 1.90825 -0.00324 0.00254 -0.01069 -0.00797 1.90028 A25 1.98430 0.00047 0.00869 -0.00022 0.00850 1.99280 A26 1.97411 -0.00104 0.00219 -0.00212 0.00002 1.97413 A27 1.92249 -0.00080 0.00594 -0.00346 0.00241 1.92490 A28 1.84636 0.00234 -0.01055 0.01625 0.00563 1.85199 A29 1.83183 -0.00185 -0.00375 -0.01203 -0.01590 1.81593 A30 1.89700 0.00096 -0.00370 0.00152 -0.00214 1.89487 A31 1.79670 -0.00052 0.00176 0.00151 0.00346 1.80016 A32 1.76705 0.00161 0.00988 0.00100 0.01063 1.77769 A33 1.91191 0.00044 -0.03341 0.00344 -0.02988 1.88203 A34 2.12788 -0.00337 -0.01467 -0.00435 -0.01894 2.10895 D1 -0.00208 -0.00032 -0.00240 -0.00095 -0.00331 -0.00539 D2 -3.09947 -0.00026 -0.00366 -0.00318 -0.00677 -3.10625 D3 3.13850 -0.00016 -0.00241 -0.00020 -0.00261 3.13589 D4 0.04111 -0.00009 -0.00367 -0.00243 -0.00607 0.03504 D5 0.01514 0.00007 -0.00005 0.00004 -0.00001 0.01513 D6 -3.13255 0.00011 -0.00004 0.00045 0.00040 -3.13215 D7 -3.12545 -0.00010 -0.00003 -0.00070 -0.00071 -3.12616 D8 0.01005 -0.00006 -0.00002 -0.00029 -0.00030 0.00975 D9 -0.01498 0.00039 0.00308 0.00105 0.00407 -0.01091 D10 3.11799 0.00074 0.00891 -0.00130 0.00757 3.12556 D11 3.08337 0.00036 0.00420 0.00324 0.00737 3.09074 D12 -0.06684 0.00070 0.01003 0.00089 0.01087 -0.05598 D13 0.17440 0.00258 -0.00684 0.01813 0.01123 0.18563 D14 -1.93192 -0.00009 -0.00108 -0.00167 -0.00281 -1.93473 D15 2.22458 -0.00002 -0.00212 0.00037 -0.00183 2.22275 D16 -2.92362 0.00265 -0.00801 0.01601 0.00795 -2.91568 D17 1.25324 -0.00002 -0.00224 -0.00379 -0.00609 1.24715 D18 -0.87345 0.00006 -0.00329 -0.00175 -0.00511 -0.87855 D19 0.01904 -0.00018 -0.00132 -0.00019 -0.00149 0.01756 D20 -3.12903 -0.00009 -0.00025 -0.00283 -0.00308 -3.13211 D21 -3.11393 -0.00051 -0.00726 0.00220 -0.00499 -3.11892 D22 0.02118 -0.00042 -0.00619 -0.00044 -0.00658 0.01460 D23 -1.25848 -0.00095 -0.02936 -0.01120 -0.04053 -1.29901 D24 2.95195 -0.00071 -0.01496 -0.01015 -0.02520 2.92675 D25 0.81085 0.00108 -0.01750 -0.00163 -0.01921 0.79163 D26 1.87444 -0.00062 -0.02343 -0.01360 -0.03702 1.83742 D27 -0.19831 -0.00039 -0.00903 -0.01255 -0.02169 -0.22000 D28 -2.33942 0.00141 -0.01157 -0.00403 -0.01570 -2.35512 D29 -0.00611 -0.00009 -0.00111 -0.00072 -0.00183 -0.00794 D30 3.13731 -0.00002 -0.00022 -0.00207 -0.00229 3.13502 D31 -3.14125 -0.00018 -0.00218 0.00192 -0.00023 -3.14148 D32 0.00217 -0.00011 -0.00128 0.00057 -0.00070 0.00148 D33 -0.01106 0.00013 0.00181 0.00079 0.00259 -0.00847 D34 3.13663 0.00009 0.00180 0.00037 0.00216 3.13879 D35 3.12870 0.00006 0.00091 0.00214 0.00305 3.13175 D36 -0.00679 0.00002 0.00090 0.00172 0.00263 -0.00416 D37 -2.61366 -0.00058 0.04944 0.00316 0.05258 -2.56108 D38 -0.63606 0.00027 0.01749 0.00766 0.02513 -0.61093 D39 -0.47927 -0.00075 0.05980 0.00270 0.06256 -0.41671 D40 1.49833 0.00011 0.02785 0.00720 0.03512 1.53344 D41 1.48449 -0.00067 0.05288 0.00494 0.05781 1.54230 D42 -2.82110 0.00018 0.02094 0.00943 0.03037 -2.79073 D43 0.96241 0.00078 -0.00209 0.01067 0.00846 0.97086 D44 3.10489 -0.00023 0.00931 0.00117 0.01033 3.11522 D45 -1.20939 0.00196 -0.00626 0.01459 0.00829 -1.20110 D46 -0.21736 -0.00129 -0.00497 -0.01366 -0.01854 -0.23589 D47 1.67170 -0.00101 -0.00937 -0.01043 -0.01996 1.65173 Item Value Threshold Converged? Maximum Force 0.011819 0.000450 NO RMS Force 0.002179 0.000300 NO Maximum Displacement 0.095825 0.001800 NO RMS Displacement 0.017737 0.001200 NO Predicted change in Energy=-5.355626D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689314 1.398555 0.052440 2 6 0 -0.510428 0.673269 -0.013709 3 6 0 -0.485289 -0.731125 -0.009873 4 6 0 0.751107 -1.402567 0.047355 5 6 0 1.938155 -0.674484 0.120877 6 6 0 1.908793 0.725523 0.128631 7 1 0 0.668937 2.487342 0.044035 8 1 0 0.781957 -2.489673 0.041905 9 1 0 2.893436 -1.195235 0.171282 10 1 0 2.839284 1.287297 0.188850 11 6 0 -1.744068 -1.497653 -0.058821 12 1 0 -2.288122 -1.481235 0.906219 13 6 0 -1.822010 1.371690 -0.140789 14 1 0 -1.740148 2.454025 -0.361376 15 1 0 -2.449794 1.289744 0.771888 16 1 0 -1.594104 -2.567224 -0.266176 17 16 0 -2.890458 -0.783031 -1.357889 18 8 0 -4.225039 -1.009433 -0.786633 19 8 0 -2.558242 0.846427 -1.248581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403495 0.000000 3 C 2.432923 1.404624 0.000000 4 C 2.801808 2.429875 1.408113 0.000000 5 C 2.421112 2.798234 2.427630 1.394487 0.000000 6 C 1.394958 2.423968 2.805822 2.423965 1.400336 7 H 1.089010 2.164509 3.419602 3.890778 3.407927 8 H 3.889346 3.417244 2.168198 1.087558 2.153588 9 H 3.405881 3.887392 3.415260 2.155904 1.089167 10 H 2.157165 3.411544 3.894394 3.408206 2.159916 11 C 3.784409 2.497360 1.474613 2.499242 3.777389 12 H 4.229332 2.940807 2.156871 3.159232 4.373674 13 C 2.518890 1.491372 2.495155 3.788513 4.288839 14 H 2.680960 2.191843 3.441426 4.609416 4.852840 15 H 3.222335 2.181363 2.924781 4.244909 4.851403 16 H 4.587256 3.426206 2.160189 2.637184 4.026056 17 S 4.423021 3.097123 2.757658 3.952155 5.051142 18 O 5.536544 4.150570 3.829692 5.060841 6.238648 19 O 3.541768 2.397589 2.884476 4.205854 4.940260 6 7 8 9 10 6 C 0.000000 7 H 2.156017 0.000000 8 H 3.408044 4.978299 0.000000 9 H 2.158854 4.304180 2.480051 0.000000 10 H 1.088591 2.484248 4.303451 2.483184 0.000000 11 C 4.280309 4.659760 2.715705 4.653047 5.368837 12 H 4.805051 5.023660 3.345051 5.241228 5.871088 13 C 3.795921 2.735628 4.660917 5.377911 4.673698 14 H 4.067260 2.443187 5.564513 5.922071 4.757647 15 H 4.441780 3.419137 5.026041 5.923340 5.321118 16 H 4.823727 5.546731 2.397206 4.712933 5.892309 17 S 5.245787 5.032894 4.284704 5.996808 6.285587 18 O 6.439851 6.071940 5.286548 7.185041 7.492076 19 O 4.676081 3.844235 4.894063 5.992094 5.603023 11 12 13 14 15 11 C 0.000000 12 H 1.107955 0.000000 13 C 2.871572 3.074519 0.000000 14 H 3.963246 4.170533 1.107614 0.000000 15 H 2.992943 2.778940 1.110768 1.772973 0.000000 16 H 1.099758 1.742281 3.947494 5.024274 4.084848 17 S 1.874159 2.444684 2.695503 3.576979 3.004418 18 O 2.631214 2.615338 3.444040 4.283815 3.296467 19 O 2.751931 3.183416 1.430085 2.010169 2.071373 16 17 18 19 16 H 0.000000 17 S 2.460836 0.000000 18 O 3.101517 1.469250 0.000000 19 O 3.680720 1.666568 2.536893 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 2.057757 1.281744 0.045542 2 6 0 0.782466 0.733623 0.252890 3 6 0 0.603513 -0.659446 0.235465 4 6 0 1.709126 -1.497843 -0.004315 5 6 0 2.974294 -0.945521 -0.201506 6 6 0 3.151200 0.443280 -0.171874 7 1 0 2.194397 2.362115 0.053977 8 1 0 1.579639 -2.577390 -0.028646 9 1 0 3.829659 -1.595520 -0.380772 10 1 0 4.142219 0.867261 -0.324028 11 6 0 -0.730654 -1.240938 0.472849 12 1 0 -1.030906 -1.191982 1.538220 13 6 0 -0.407593 1.612243 0.442561 14 1 0 -0.222081 2.681450 0.220773 15 1 0 -0.814721 1.577825 1.475454 16 1 0 -0.789187 -2.310715 0.224617 17 16 0 -2.027780 -0.317250 -0.515452 18 8 0 -3.214394 -0.381359 0.348571 19 8 0 -1.446256 1.243873 -0.468826 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4099666 0.6931922 0.5700726 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 341.1232210527 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000139 -0.000116 -0.000861 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.776406894950E-01 A.U. after 17 cycles NFock= 16 Conv=0.35D-08 -V/T= 0.9977 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 -0.000290413 -0.001063159 0.000367485 2 6 0.005024939 0.001320659 -0.000393709 3 6 0.004609792 -0.003680244 0.000890642 4 6 0.000199669 0.001739946 0.000263478 5 6 -0.000058745 -0.000704281 -0.000103303 6 6 0.000081707 0.000826865 0.000065107 7 1 -0.000125046 0.000103314 -0.000048354 8 1 -0.000199440 -0.000230294 0.000050991 9 1 0.000090223 -0.000181245 0.000055035 10 1 -0.000013275 0.000099855 -0.000035749 11 6 -0.009505339 0.004042493 -0.007229567 12 1 0.001019695 0.000902508 0.001585705 13 6 -0.008062980 0.004298028 0.006184290 14 1 0.000810299 0.000004008 -0.003521685 15 1 0.000992933 -0.001940459 0.000509182 16 1 -0.000551448 -0.001196305 -0.001936297 17 16 -0.003088639 -0.009137370 0.009331364 18 8 0.004601520 -0.001194763 -0.002259061 19 8 0.004464548 0.005990445 -0.003775557 ------------------------------------------------------------------- Cartesian Forces: Max 0.009505339 RMS 0.003390138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008353167 RMS 0.001595541 Search for a local minimum. Step number 15 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -7.74D-04 DEPred=-5.36D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.4000D+00 4.6103D-01 Trust test= 1.45D+00 RLast= 1.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01343 0.01530 0.01595 0.01795 0.01956 Eigenvalues --- 0.02036 0.02071 0.02141 0.02366 0.02470 Eigenvalues --- 0.04364 0.06867 0.07181 0.08650 0.09570 Eigenvalues --- 0.10475 0.11512 0.12290 0.12885 0.13795 Eigenvalues --- 0.15986 0.16000 0.16018 0.16071 0.16490 Eigenvalues --- 0.19650 0.21993 0.22071 0.23113 0.23576 Eigenvalues --- 0.24723 0.28666 0.34030 0.34438 0.34810 Eigenvalues --- 0.34875 0.34965 0.35017 0.35470 0.36288 Eigenvalues --- 0.36570 0.37080 0.37816 0.41648 0.52164 Eigenvalues --- 0.52902 0.55153 0.57074 0.65407 0.93951 Eigenvalues --- 1.15699 RFO step: Lambda=-4.72684139D-04 EMin= 1.34283396D-02 Quartic linear search produced a step of 0.87209. Iteration 1 RMS(Cart)= 0.01797516 RMS(Int)= 0.00028059 Iteration 2 RMS(Cart)= 0.00030238 RMS(Int)= 0.00010619 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65222 -0.00071 0.00325 -0.00343 -0.00020 2.65202 R2 2.63609 -0.00006 -0.00281 0.00095 -0.00184 2.63425 R3 2.05793 0.00011 0.00008 0.00026 0.00034 2.05827 R4 2.65436 0.00254 0.00049 0.00437 0.00490 2.65926 R5 2.81828 0.00513 -0.00513 0.00588 0.00081 2.81909 R6 2.66095 -0.00058 0.00112 -0.00183 -0.00072 2.66022 R7 2.78662 0.00400 0.00319 0.00222 0.00542 2.79204 R8 2.63520 -0.00002 -0.00256 0.00085 -0.00169 2.63351 R9 2.05519 0.00022 -0.00041 0.00072 0.00031 2.05549 R10 2.64625 0.00073 -0.00135 0.00389 0.00258 2.64883 R11 2.05823 0.00017 0.00019 0.00052 0.00072 2.05894 R12 2.05714 0.00004 0.00007 0.00031 0.00038 2.05752 R13 2.09373 0.00089 0.00201 0.00054 0.00256 2.09629 R14 2.07824 0.00145 0.00551 0.00182 0.00733 2.08557 R15 3.54165 -0.00835 -0.02740 -0.00606 -0.03356 3.50809 R16 2.09309 0.00077 0.00011 0.00094 0.00106 2.09414 R17 2.09905 0.00000 0.00159 -0.00203 -0.00044 2.09861 R18 2.70247 0.00138 0.01221 -0.00247 0.00979 2.71226 R19 2.77648 -0.00487 0.00226 -0.00381 -0.00154 2.77494 R20 3.14936 0.00675 0.02431 0.00250 0.02674 3.17610 A1 2.09501 0.00035 0.00218 0.00047 0.00262 2.09763 A2 2.09475 -0.00030 -0.00276 -0.00074 -0.00348 2.09127 A3 2.09342 -0.00004 0.00057 0.00027 0.00086 2.09428 A4 2.09585 -0.00009 -0.00223 0.00020 -0.00201 2.09384 A5 2.11038 0.00060 -0.00057 -0.00011 -0.00055 2.10984 A6 2.07625 -0.00051 0.00290 -0.00006 0.00269 2.07894 A7 2.08585 -0.00058 -0.00132 0.00016 -0.00113 2.08472 A8 2.09944 -0.00118 0.00157 -0.00380 -0.00244 2.09700 A9 2.09788 0.00176 -0.00023 0.00362 0.00357 2.10145 A10 2.09511 0.00049 0.00205 0.00017 0.00217 2.09727 A11 2.09595 -0.00045 -0.00210 -0.00069 -0.00276 2.09318 A12 2.09210 -0.00003 0.00004 0.00053 0.00060 2.09270 A13 2.09952 -0.00002 -0.00002 -0.00064 -0.00066 2.09887 A14 2.09372 -0.00011 0.00143 -0.00090 0.00052 2.09424 A15 2.08994 0.00013 -0.00141 0.00155 0.00014 2.09008 A16 2.09484 -0.00013 -0.00063 -0.00033 -0.00094 2.09391 A17 2.09587 -0.00003 0.00174 -0.00093 0.00080 2.09667 A18 2.09245 0.00016 -0.00111 0.00126 0.00014 2.09260 A19 1.96336 -0.00174 -0.00346 -0.00864 -0.01248 1.95088 A20 1.97730 -0.00020 -0.00525 0.00046 -0.00464 1.97266 A21 1.92512 0.00255 0.01008 0.00560 0.01548 1.94060 A22 1.81893 0.00097 -0.00552 0.00478 -0.00076 1.81817 A23 1.87311 0.00057 0.01107 0.00572 0.01682 1.88992 A24 1.90028 -0.00228 -0.00695 -0.00790 -0.01468 1.88560 A25 1.99280 -0.00050 0.00741 -0.00556 0.00190 1.99470 A26 1.97413 -0.00068 0.00002 -0.00326 -0.00332 1.97080 A27 1.92490 -0.00078 0.00210 -0.00365 -0.00176 1.92314 A28 1.85199 0.00218 0.00491 0.01460 0.01945 1.87144 A29 1.81593 -0.00082 -0.01386 -0.00640 -0.02033 1.79561 A30 1.89487 0.00073 -0.00186 0.00496 0.00328 1.89814 A31 1.80016 -0.00011 0.00302 0.00058 0.00371 1.80387 A32 1.77769 0.00071 0.00927 -0.00179 0.00708 1.78477 A33 1.88203 0.00134 -0.02606 0.01220 -0.01368 1.86835 A34 2.10895 -0.00138 -0.01651 0.00004 -0.01649 2.09246 D1 -0.00539 -0.00021 -0.00289 0.00117 -0.00168 -0.00707 D2 -3.10625 -0.00006 -0.00591 0.00019 -0.00567 -3.11191 D3 3.13589 -0.00013 -0.00227 -0.00028 -0.00254 3.13335 D4 0.03504 0.00002 -0.00529 -0.00126 -0.00654 0.02850 D5 0.01513 0.00006 -0.00001 -0.00121 -0.00123 0.01390 D6 -3.13215 0.00005 0.00035 -0.00136 -0.00102 -3.13317 D7 -3.12616 -0.00002 -0.00062 0.00024 -0.00036 -3.12651 D8 0.00975 -0.00002 -0.00026 0.00010 -0.00015 0.00960 D9 -0.01091 0.00022 0.00355 0.00020 0.00370 -0.00721 D10 3.12556 0.00052 0.00660 -0.00401 0.00248 3.12804 D11 3.09074 0.00010 0.00643 0.00115 0.00755 3.09828 D12 -0.05598 0.00039 0.00948 -0.00305 0.00633 -0.04965 D13 0.18563 0.00200 0.00979 0.01590 0.02567 0.21130 D14 -1.93473 -0.00001 -0.00245 0.00317 0.00060 -1.93414 D15 2.22275 0.00010 -0.00160 0.00171 -0.00003 2.22272 D16 -2.91568 0.00214 0.00693 0.01493 0.02182 -2.89386 D17 1.24715 0.00014 -0.00531 0.00220 -0.00326 1.24389 D18 -0.87855 0.00024 -0.00445 0.00074 -0.00389 -0.88244 D19 0.01756 -0.00009 -0.00130 -0.00155 -0.00284 0.01472 D20 -3.13211 -0.00002 -0.00268 -0.00023 -0.00292 -3.13503 D21 -3.11892 -0.00038 -0.00435 0.00267 -0.00159 -3.12051 D22 0.01460 -0.00030 -0.00574 0.00399 -0.00168 0.01292 D23 -1.29901 -0.00089 -0.03535 -0.00567 -0.04086 -1.33987 D24 2.92675 -0.00078 -0.02198 -0.00607 -0.02806 2.89869 D25 0.79163 0.00043 -0.01675 -0.00029 -0.01712 0.77452 D26 1.83742 -0.00060 -0.03228 -0.00992 -0.04210 1.79532 D27 -0.22000 -0.00049 -0.01891 -0.01031 -0.02930 -0.24930 D28 -2.35512 0.00072 -0.01369 -0.00453 -0.01836 -2.37348 D29 -0.00794 -0.00006 -0.00160 0.00153 -0.00005 -0.00799 D30 3.13502 0.00000 -0.00200 0.00126 -0.00075 3.13427 D31 -3.14148 -0.00014 -0.00020 0.00022 0.00005 -3.14143 D32 0.00148 -0.00007 -0.00061 -0.00006 -0.00064 0.00083 D33 -0.00847 0.00007 0.00226 -0.00015 0.00209 -0.00638 D34 3.13879 0.00008 0.00189 0.00000 0.00188 3.14068 D35 3.13175 0.00001 0.00266 0.00013 0.00279 3.13454 D36 -0.00416 0.00001 0.00229 0.00028 0.00258 -0.00159 D37 -2.56108 -0.00137 0.04585 -0.00484 0.04100 -2.52008 D38 -0.61093 0.00027 0.02192 0.00786 0.02985 -0.58108 D39 -0.41671 -0.00159 0.05456 -0.00837 0.04637 -0.37034 D40 1.53344 0.00006 0.03063 0.00433 0.03522 1.56866 D41 1.54230 -0.00127 0.05042 -0.00375 0.04666 1.58896 D42 -2.79073 0.00037 0.02648 0.00895 0.03551 -2.75522 D43 0.97086 0.00116 0.00738 0.01276 0.01987 0.99073 D44 3.11522 -0.00035 0.00901 0.00032 0.00921 3.12443 D45 -1.20110 0.00204 0.00723 0.01590 0.02298 -1.17812 D46 -0.23589 -0.00179 -0.01616 -0.01662 -0.03262 -0.26852 D47 1.65173 -0.00119 -0.01741 -0.01274 -0.03020 1.62153 Item Value Threshold Converged? Maximum Force 0.008353 0.000450 NO RMS Force 0.001596 0.000300 NO Maximum Displacement 0.099128 0.001800 NO RMS Displacement 0.017918 0.001200 NO Predicted change in Energy=-4.571059D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688804 1.397780 0.052657 2 6 0 -0.511291 0.673796 -0.018896 3 6 0 -0.484685 -0.733168 -0.015974 4 6 0 0.752347 -1.401801 0.050248 5 6 0 1.938246 -0.674213 0.130026 6 6 0 1.908081 0.727154 0.135202 7 1 0 0.665912 2.486683 0.042456 8 1 0 0.782438 -2.489099 0.046817 9 1 0 2.893679 -1.194685 0.188051 10 1 0 2.838089 1.289766 0.198592 11 6 0 -1.746649 -1.499361 -0.073860 12 1 0 -2.266969 -1.509989 0.905791 13 6 0 -1.822064 1.374721 -0.145564 14 1 0 -1.740783 2.453255 -0.386822 15 1 0 -2.448722 1.288218 0.767181 16 1 0 -1.593319 -2.566477 -0.310001 17 16 0 -2.904220 -0.790931 -1.340502 18 8 0 -4.228028 -0.981198 -0.734177 19 8 0 -2.557582 0.851761 -1.261591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403389 0.000000 3 C 2.433665 1.407218 0.000000 4 C 2.800303 2.430980 1.407730 0.000000 5 C 2.420794 2.799917 2.428043 1.393595 0.000000 6 C 1.393983 2.424862 2.807263 2.423919 1.401701 7 H 1.089191 2.162436 3.419755 3.889452 3.408484 8 H 3.888011 3.417887 2.166296 1.087720 2.153283 9 H 3.405977 3.889456 3.415841 2.155734 1.089545 10 H 2.156940 3.412487 3.896041 3.408352 2.161396 11 C 3.786933 2.500348 1.477482 2.503977 3.781652 12 H 4.233149 2.950655 2.151659 3.140052 4.357083 13 C 2.518786 1.491800 2.499714 3.791439 4.291155 14 H 2.685156 2.193968 3.445083 4.611744 4.856278 15 H 3.219724 2.179237 2.925197 4.242292 4.847948 16 H 4.588566 3.428541 2.162532 2.643558 4.030663 17 S 4.431836 3.101319 2.758960 3.959524 5.062169 18 O 5.518504 4.130952 3.819679 5.059285 6.234102 19 O 3.544631 2.400681 2.891446 4.213679 4.947490 6 7 8 9 10 6 C 0.000000 7 H 2.155813 0.000000 8 H 3.408690 4.977148 0.000000 9 H 2.160477 4.305417 2.480482 0.000000 10 H 1.088791 2.485023 4.304482 2.485096 0.000000 11 C 4.284638 4.660742 2.718534 4.657689 5.373387 12 H 4.798923 5.031950 3.315928 5.219852 5.865184 13 C 3.796334 2.731635 4.663641 5.380648 4.673616 14 H 4.070153 2.444909 5.566107 5.925891 4.760513 15 H 4.438010 3.415039 5.022693 5.919582 5.317299 16 H 4.827630 5.546420 2.403649 4.718370 5.896326 17 S 5.257426 5.039957 4.289508 6.009586 6.298590 18 O 6.428540 6.048140 5.290415 7.184343 7.480465 19 O 4.680673 3.842450 4.901939 6.000470 5.606893 11 12 13 14 15 11 C 0.000000 12 H 1.109307 0.000000 13 C 2.875965 3.102392 0.000000 14 H 3.964990 4.201787 1.108172 0.000000 15 H 2.995138 2.807527 1.110535 1.786116 0.000000 16 H 1.103635 1.745888 3.951254 5.022485 4.092764 17 S 1.856401 2.443147 2.699813 3.576008 2.995442 18 O 2.619495 2.610530 3.418404 4.254704 3.251193 19 O 2.756100 3.218673 1.435267 1.999291 2.078043 16 17 18 19 16 H 0.000000 17 S 2.435766 0.000000 18 O 3.103986 1.468434 0.000000 19 O 3.676911 1.680721 2.535408 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 2.055800 1.283186 0.051306 2 6 0 0.779465 0.733587 0.247293 3 6 0 0.604020 -0.662445 0.223296 4 6 0 1.715059 -1.495699 -0.006884 5 6 0 2.980090 -0.940989 -0.191547 6 6 0 3.153131 0.449607 -0.158934 7 1 0 2.187573 2.364317 0.062683 8 1 0 1.587374 -2.575579 -0.033158 9 1 0 3.839182 -1.588891 -0.362697 10 1 0 4.144238 0.876689 -0.303063 11 6 0 -0.734896 -1.246030 0.446203 12 1 0 -1.016580 -1.231917 1.519058 13 6 0 -0.411646 1.611693 0.436110 14 1 0 -0.233154 2.679280 0.198527 15 1 0 -0.821780 1.568364 1.467226 16 1 0 -0.793484 -2.311741 0.165421 17 16 0 -2.034714 -0.327563 -0.509368 18 8 0 -3.200664 -0.364161 0.382552 19 8 0 -1.447346 1.247040 -0.488197 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4087478 0.6930073 0.5696286 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 341.0691442105 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000088 -0.000178 -0.000484 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.782620743215E-01 A.U. after 16 cycles NFock= 15 Conv=0.87D-08 -V/T= 0.9977 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 -0.001211556 -0.000348698 0.000243984 2 6 0.005030186 -0.001128403 -0.000227681 3 6 0.003352087 -0.000801856 0.000286873 4 6 -0.001061064 0.000841803 0.000156587 5 6 0.000660725 0.000914443 0.000028663 6 6 0.000784913 -0.000858611 0.000093436 7 1 0.000069300 0.000179525 0.000015815 8 1 -0.000037693 -0.000273531 0.000022960 9 1 -0.000100666 -0.000016705 -0.000003330 10 1 -0.000117568 -0.000021304 -0.000025299 11 6 -0.005045734 0.001279364 -0.004406204 12 1 0.000519227 0.000898162 0.001118579 13 6 -0.009209327 0.002971832 0.001468231 14 1 0.001134222 0.000114089 -0.001581091 15 1 0.000927836 -0.001166251 -0.000112703 16 1 -0.000136754 -0.000334205 -0.000911438 17 16 -0.003850574 -0.001695420 0.006271271 18 8 0.003011580 -0.001789356 -0.001938974 19 8 0.005280860 0.001235123 -0.000499679 ------------------------------------------------------------------- Cartesian Forces: Max 0.009209327 RMS 0.002291205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004684934 RMS 0.000999206 Search for a local minimum. Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 15 16 DE= -6.21D-04 DEPred=-4.57D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.55D-01 DXNew= 2.4000D+00 4.6385D-01 Trust test= 1.36D+00 RLast= 1.55D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01344 0.01511 0.01602 0.01793 0.01958 Eigenvalues --- 0.02036 0.02066 0.02170 0.02342 0.02480 Eigenvalues --- 0.04336 0.06544 0.06884 0.08108 0.09560 Eigenvalues --- 0.09962 0.11271 0.12343 0.12884 0.13969 Eigenvalues --- 0.15996 0.16000 0.16007 0.16064 0.16870 Eigenvalues --- 0.19639 0.21993 0.22225 0.22922 0.23538 Eigenvalues --- 0.24688 0.30216 0.33958 0.34405 0.34810 Eigenvalues --- 0.34895 0.34965 0.35014 0.35355 0.36093 Eigenvalues --- 0.36341 0.37424 0.38351 0.41922 0.51441 Eigenvalues --- 0.52859 0.54027 0.56472 0.61548 0.93799 Eigenvalues --- 1.11854 RFO step: Lambda=-2.85140729D-04 EMin= 1.34355107D-02 Quartic linear search produced a step of 0.58393. Iteration 1 RMS(Cart)= 0.01158938 RMS(Int)= 0.00013230 Iteration 2 RMS(Cart)= 0.00012280 RMS(Int)= 0.00007308 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65202 -0.00062 -0.00012 -0.00055 -0.00068 2.65135 R2 2.63425 0.00065 -0.00108 0.00122 0.00015 2.63440 R3 2.05827 0.00018 0.00020 0.00037 0.00057 2.05885 R4 2.65926 0.00003 0.00286 -0.00029 0.00262 2.66188 R5 2.81909 0.00468 0.00047 0.00632 0.00684 2.82593 R6 2.66022 -0.00081 -0.00042 -0.00172 -0.00215 2.65807 R7 2.79204 0.00246 0.00317 0.00206 0.00525 2.79729 R8 2.63351 0.00063 -0.00098 0.00109 0.00012 2.63363 R9 2.05549 0.00027 0.00018 0.00044 0.00062 2.05611 R10 2.64883 -0.00067 0.00151 -0.00351 -0.00199 2.64684 R11 2.05894 -0.00008 0.00042 -0.00045 -0.00003 2.05891 R12 2.05752 -0.00011 0.00022 -0.00045 -0.00023 2.05729 R13 2.09629 0.00074 0.00149 0.00079 0.00228 2.09857 R14 2.08557 0.00050 0.00428 0.00036 0.00464 2.09020 R15 3.50809 -0.00415 -0.01960 -0.00079 -0.02044 3.48765 R16 2.09414 0.00054 0.00062 0.00065 0.00127 2.09541 R17 2.09861 -0.00053 -0.00026 -0.00202 -0.00228 2.09633 R18 2.71226 -0.00156 0.00572 -0.00214 0.00358 2.71584 R19 2.77494 -0.00328 -0.00090 -0.00307 -0.00397 2.77097 R20 3.17610 0.00209 0.01562 -0.00316 0.01239 3.18849 A1 2.09763 0.00003 0.00153 0.00001 0.00152 2.09915 A2 2.09127 0.00006 -0.00203 0.00104 -0.00098 2.09029 A3 2.09428 -0.00009 0.00050 -0.00105 -0.00054 2.09374 A4 2.09384 0.00014 -0.00118 -0.00008 -0.00125 2.09259 A5 2.10984 0.00041 -0.00032 0.00102 0.00076 2.11060 A6 2.07894 -0.00055 0.00157 -0.00091 0.00058 2.07952 A7 2.08472 -0.00010 -0.00066 -0.00037 -0.00102 2.08370 A8 2.09700 -0.00071 -0.00142 -0.00207 -0.00360 2.09340 A9 2.10145 0.00081 0.00208 0.00241 0.00457 2.10602 A10 2.09727 0.00019 0.00127 0.00047 0.00172 2.09899 A11 2.09318 -0.00014 -0.00161 -0.00003 -0.00163 2.09155 A12 2.09270 -0.00005 0.00035 -0.00045 -0.00009 2.09261 A13 2.09887 -0.00010 -0.00038 0.00009 -0.00028 2.09858 A14 2.09424 -0.00002 0.00030 -0.00015 0.00015 2.09439 A15 2.09008 0.00011 0.00008 0.00006 0.00013 2.09021 A16 2.09391 -0.00016 -0.00055 -0.00013 -0.00067 2.09324 A17 2.09667 0.00003 0.00047 0.00004 0.00050 2.09717 A18 2.09260 0.00012 0.00008 0.00009 0.00017 2.09277 A19 1.95088 -0.00102 -0.00729 -0.00619 -0.01370 1.93718 A20 1.97266 -0.00050 -0.00271 0.00047 -0.00213 1.97054 A21 1.94060 0.00165 0.00904 0.00330 0.01225 1.95285 A22 1.81817 0.00072 -0.00044 0.00410 0.00365 1.82182 A23 1.88992 0.00003 0.00982 0.00124 0.01115 1.90107 A24 1.88560 -0.00094 -0.00857 -0.00284 -0.01132 1.87428 A25 1.99470 -0.00110 0.00111 -0.00610 -0.00502 1.98968 A26 1.97080 -0.00019 -0.00194 -0.00198 -0.00394 1.96686 A27 1.92314 -0.00069 -0.00103 -0.00412 -0.00537 1.91777 A28 1.87144 0.00138 0.01136 0.00951 0.02087 1.89231 A29 1.79561 0.00041 -0.01187 0.00024 -0.01172 1.78389 A30 1.89814 0.00034 0.00191 0.00325 0.00526 1.90341 A31 1.80387 0.00023 0.00216 0.00057 0.00276 1.80663 A32 1.78477 -0.00029 0.00413 -0.00420 -0.00041 1.78436 A33 1.86835 0.00185 -0.00799 0.01677 0.00891 1.87726 A34 2.09246 0.00036 -0.00963 0.00367 -0.00609 2.08636 D1 -0.00707 -0.00010 -0.00098 0.00090 -0.00006 -0.00713 D2 -3.11191 0.00004 -0.00331 0.00008 -0.00321 -3.11512 D3 3.13335 -0.00006 -0.00148 0.00156 0.00008 3.13343 D4 0.02850 0.00007 -0.00382 0.00074 -0.00307 0.02544 D5 0.01390 0.00005 -0.00072 -0.00003 -0.00075 0.01315 D6 -3.13317 0.00003 -0.00059 0.00006 -0.00054 -3.13370 D7 -3.12651 0.00001 -0.00021 -0.00070 -0.00090 -3.12741 D8 0.00960 -0.00001 -0.00009 -0.00060 -0.00068 0.00892 D9 -0.00721 0.00008 0.00216 -0.00103 0.00111 -0.00611 D10 3.12804 0.00023 0.00145 -0.00611 -0.00470 3.12333 D11 3.09828 -0.00003 0.00441 -0.00018 0.00420 3.10249 D12 -0.04965 0.00012 0.00369 -0.00526 -0.00161 -0.05126 D13 0.21130 0.00096 0.01499 0.01005 0.02500 0.23630 D14 -1.93414 0.00012 0.00035 0.00362 0.00391 -1.93023 D15 2.22272 0.00032 -0.00002 0.00380 0.00373 2.22645 D16 -2.89386 0.00107 0.01274 0.00922 0.02192 -2.87194 D17 1.24389 0.00024 -0.00190 0.00279 0.00082 1.24471 D18 -0.88244 0.00044 -0.00227 0.00297 0.00065 -0.88179 D19 0.01472 -0.00001 -0.00166 0.00031 -0.00134 0.01338 D20 -3.13503 0.00001 -0.00171 -0.00069 -0.00240 -3.13744 D21 -3.12051 -0.00016 -0.00093 0.00542 0.00454 -3.11597 D22 0.01292 -0.00013 -0.00098 0.00442 0.00348 0.01640 D23 -1.33987 -0.00054 -0.02386 0.00350 -0.02022 -1.36009 D24 2.89869 -0.00043 -0.01638 0.00219 -0.01420 2.88449 D25 0.77452 -0.00006 -0.01000 0.00311 -0.00695 0.76757 D26 1.79532 -0.00040 -0.02458 -0.00164 -0.02613 1.76919 D27 -0.24930 -0.00028 -0.01711 -0.00295 -0.02011 -0.26941 D28 -2.37348 0.00009 -0.01072 -0.00203 -0.01286 -2.38634 D29 -0.00799 -0.00004 -0.00003 0.00055 0.00053 -0.00747 D30 3.13427 0.00000 -0.00044 -0.00018 -0.00062 3.13365 D31 -3.14143 -0.00006 0.00003 0.00155 0.00160 -3.13983 D32 0.00083 -0.00002 -0.00038 0.00082 0.00045 0.00129 D33 -0.00638 0.00002 0.00122 -0.00069 0.00052 -0.00586 D34 3.14068 0.00004 0.00110 -0.00079 0.00031 3.14098 D35 3.13454 -0.00002 0.00163 0.00003 0.00167 3.13621 D36 -0.00159 0.00000 0.00151 -0.00006 0.00145 -0.00013 D37 -2.52008 -0.00155 0.02394 -0.01232 0.01161 -2.50847 D38 -0.58108 0.00042 0.01743 0.00452 0.02199 -0.55909 D39 -0.37034 -0.00174 0.02707 -0.01709 0.01011 -0.36023 D40 1.56866 0.00022 0.02056 -0.00025 0.02049 1.58915 D41 1.58896 -0.00136 0.02725 -0.01312 0.01413 1.60309 D42 -2.75522 0.00061 0.02074 0.00372 0.02451 -2.73072 D43 0.99073 0.00112 0.01160 0.01012 0.02151 1.01224 D44 3.12443 -0.00029 0.00538 0.00100 0.00637 3.13080 D45 -1.17812 0.00159 0.01342 0.01313 0.02646 -1.15166 D46 -0.26852 -0.00180 -0.01905 -0.01284 -0.03178 -0.30030 D47 1.62153 -0.00105 -0.01764 -0.00833 -0.02595 1.59558 Item Value Threshold Converged? Maximum Force 0.004685 0.000450 NO RMS Force 0.000999 0.000300 NO Maximum Displacement 0.060021 0.001800 NO RMS Displacement 0.011575 0.001200 NO Predicted change in Energy=-2.421571D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689372 1.397164 0.055742 2 6 0 -0.510664 0.674494 -0.022747 3 6 0 -0.483385 -0.733846 -0.023171 4 6 0 0.753268 -1.400273 0.048027 5 6 0 1.939044 -0.673114 0.134387 6 6 0 1.908848 0.727189 0.141924 7 1 0 0.666290 2.486389 0.048208 8 1 0 0.783094 -2.487904 0.044280 9 1 0 2.894062 -1.193805 0.196803 10 1 0 2.838372 1.289800 0.210149 11 6 0 -1.750150 -1.497363 -0.082556 12 1 0 -2.249096 -1.517995 0.909345 13 6 0 -1.824385 1.377586 -0.149535 14 1 0 -1.737669 2.451946 -0.409845 15 1 0 -2.447964 1.287337 0.763491 16 1 0 -1.598811 -2.563286 -0.336200 17 16 0 -2.919174 -0.795097 -1.326097 18 8 0 -4.233554 -0.978295 -0.702415 19 8 0 -2.554215 0.851285 -1.270157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403032 0.000000 3 C 2.433678 1.408605 0.000000 4 C 2.798177 2.430472 1.406593 0.000000 5 C 2.419487 2.800323 2.428307 1.393658 0.000000 6 C 1.394065 2.425682 2.807963 2.422865 1.400649 7 H 1.089495 2.161762 3.420053 3.887634 3.407314 8 H 3.886215 3.417465 2.164540 1.088047 2.153556 9 H 3.404950 3.889847 3.415714 2.155868 1.089530 10 H 2.157214 3.413047 3.896621 3.407409 2.160454 11 C 3.787965 2.501373 1.480263 2.508701 3.786370 12 H 4.226273 2.949229 2.145276 3.125686 4.342223 13 C 2.522200 1.495418 2.504475 3.794710 4.295274 14 H 2.686980 2.194247 3.445580 4.610207 4.855967 15 H 3.218050 2.178733 2.926361 4.240639 4.846130 16 H 4.590704 3.430093 2.165413 2.651887 4.038641 17 S 4.442645 3.107948 2.763049 3.967529 5.074464 18 O 5.518406 4.129597 3.819018 5.060595 6.236533 19 O 3.546384 2.400705 2.890667 4.212667 4.948324 6 7 8 9 10 6 C 0.000000 7 H 2.155810 0.000000 8 H 3.407885 4.975665 0.000000 9 H 2.159601 4.304518 2.480755 0.000000 10 H 1.088670 2.485154 4.303804 2.484265 0.000000 11 C 4.288040 4.661175 2.722973 4.662499 5.376661 12 H 4.787304 5.027536 3.298975 5.202393 5.852770 13 C 3.800656 2.733497 4.666747 5.384770 4.677433 14 H 4.071403 2.447452 5.564404 5.925577 4.761842 15 H 4.436431 3.412907 5.020900 5.917300 5.315218 16 H 4.833166 5.547762 2.413279 4.727101 5.901980 17 S 5.270886 5.050982 4.295384 6.022617 6.313176 18 O 6.430449 6.047805 5.291808 7.187347 7.482591 19 O 4.682766 3.844906 4.900567 6.001507 5.609242 11 12 13 14 15 11 C 0.000000 12 H 1.110514 0.000000 13 C 2.876687 3.112233 0.000000 14 H 3.962867 4.214529 1.108842 0.000000 15 H 2.992873 2.816151 1.109330 1.799320 0.000000 16 H 1.106088 1.751253 3.951734 5.017695 4.093614 17 S 1.845587 2.443111 2.702483 3.574739 2.987465 18 O 2.611695 2.612876 3.414667 4.252245 3.235784 19 O 2.751920 3.233700 1.437163 1.992234 2.082584 16 17 18 19 16 H 0.000000 17 S 2.418625 0.000000 18 O 3.096479 1.466334 0.000000 19 O 3.666656 1.687276 2.547523 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 2.059271 1.281240 0.057336 2 6 0 0.780908 0.733505 0.242470 3 6 0 0.604597 -0.663692 0.212106 4 6 0 1.716882 -1.495048 -0.011883 5 6 0 2.983901 -0.941316 -0.186026 6 6 0 3.157834 0.447977 -0.148208 7 1 0 2.191964 2.362501 0.073619 8 1 0 1.588400 -2.575099 -0.040659 9 1 0 3.843668 -1.589676 -0.351870 10 1 0 4.150098 0.874692 -0.284329 11 6 0 -0.739703 -1.243690 0.430369 12 1 0 -1.002101 -1.244783 1.509437 13 6 0 -0.412822 1.614365 0.430538 14 1 0 -0.232884 2.678359 0.175451 15 1 0 -0.823005 1.565234 1.460077 16 1 0 -0.803743 -2.306559 0.130969 17 16 0 -2.043531 -0.328590 -0.501733 18 8 0 -3.197693 -0.361397 0.402131 19 8 0 -1.442444 1.247987 -0.502779 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4116458 0.6915870 0.5685494 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 340.9952623557 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000145 0.000264 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.785963727631E-01 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 0.9977 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 -0.001938507 0.000217824 0.000125752 2 6 0.003862771 -0.001272173 0.000001593 3 6 0.001651439 0.000669345 -0.000130824 4 6 -0.001575902 -0.000254213 0.000089388 5 6 0.000932422 0.000542264 0.000094265 6 6 0.000888915 -0.000549254 0.000063695 7 1 0.000105196 0.000090168 0.000023163 8 1 0.000079941 -0.000209307 -0.000029409 9 1 -0.000099424 -0.000098052 -0.000043360 10 1 -0.000085922 0.000090733 -0.000010548 11 6 -0.001548849 -0.000383312 -0.002217073 12 1 0.000072775 0.000546546 0.000553947 13 6 -0.006875443 0.001327533 -0.001456414 14 1 0.000879523 0.000117657 -0.000027844 15 1 0.000672402 -0.000352640 -0.000386918 16 1 0.000201920 0.000235529 -0.000035393 17 16 -0.002877507 0.001976189 0.003066217 18 8 0.001331041 -0.001378466 -0.000997876 19 8 0.004323208 -0.001316371 0.001317639 ------------------------------------------------------------------- Cartesian Forces: Max 0.006875443 RMS 0.001554496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002798461 RMS 0.000635956 Search for a local minimum. Step number 17 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -3.34D-04 DEPred=-2.42D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 2.4000D+00 3.0243D-01 Trust test= 1.38D+00 RLast= 1.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01369 0.01492 0.01604 0.01790 0.01959 Eigenvalues --- 0.02030 0.02048 0.02165 0.02303 0.02475 Eigenvalues --- 0.04167 0.05360 0.06945 0.07658 0.09410 Eigenvalues --- 0.09689 0.11292 0.12378 0.12861 0.13463 Eigenvalues --- 0.15997 0.16000 0.16013 0.16063 0.16794 Eigenvalues --- 0.19436 0.21961 0.22023 0.22992 0.23892 Eigenvalues --- 0.24809 0.30564 0.34055 0.34494 0.34807 Eigenvalues --- 0.34861 0.34965 0.35006 0.35192 0.35881 Eigenvalues --- 0.36394 0.37323 0.39286 0.41956 0.48853 Eigenvalues --- 0.52732 0.53059 0.56260 0.59493 0.95462 Eigenvalues --- 1.11759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-8.99556888D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63033 -0.63033 Iteration 1 RMS(Cart)= 0.00821206 RMS(Int)= 0.00006657 Iteration 2 RMS(Cart)= 0.00005714 RMS(Int)= 0.00003791 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65135 -0.00094 -0.00043 -0.00260 -0.00303 2.64831 R2 2.63440 0.00100 0.00010 0.00165 0.00175 2.63615 R3 2.05885 0.00009 0.00036 -0.00006 0.00031 2.05915 R4 2.66188 -0.00071 0.00165 0.00052 0.00220 2.66408 R5 2.82593 0.00280 0.00431 0.00443 0.00876 2.83469 R6 2.65807 -0.00064 -0.00136 -0.00123 -0.00258 2.65549 R7 2.79729 0.00090 0.00331 0.00055 0.00387 2.80117 R8 2.63363 0.00093 0.00008 0.00153 0.00161 2.63524 R9 2.05611 0.00021 0.00039 0.00026 0.00065 2.05676 R10 2.64684 0.00006 -0.00125 0.00089 -0.00036 2.64648 R11 2.05891 -0.00004 -0.00002 -0.00004 -0.00006 2.05885 R12 2.05729 -0.00003 -0.00014 0.00000 -0.00014 2.05714 R13 2.09857 0.00045 0.00144 0.00037 0.00180 2.10037 R14 2.09020 -0.00019 0.00292 -0.00128 0.00164 2.09184 R15 3.48765 -0.00132 -0.01288 0.00414 -0.00875 3.47890 R16 2.09541 0.00019 0.00080 0.00021 0.00101 2.09642 R17 2.09633 -0.00067 -0.00143 -0.00142 -0.00286 2.09347 R18 2.71584 -0.00263 0.00226 -0.00547 -0.00321 2.71263 R19 2.77097 -0.00145 -0.00250 -0.00189 -0.00439 2.76658 R20 3.18849 -0.00060 0.00781 -0.00578 0.00200 3.19049 A1 2.09915 -0.00020 0.00096 -0.00100 -0.00005 2.09911 A2 2.09029 0.00021 -0.00062 0.00138 0.00076 2.09105 A3 2.09374 -0.00001 -0.00034 -0.00038 -0.00072 2.09302 A4 2.09259 0.00043 -0.00079 0.00121 0.00042 2.09301 A5 2.11060 0.00002 0.00048 0.00014 0.00064 2.11124 A6 2.07952 -0.00045 0.00037 -0.00138 -0.00104 2.07848 A7 2.08370 0.00032 -0.00064 0.00061 -0.00004 2.08366 A8 2.09340 -0.00022 -0.00227 -0.00059 -0.00289 2.09051 A9 2.10602 -0.00010 0.00288 -0.00006 0.00283 2.10884 A10 2.09899 -0.00020 0.00108 -0.00095 0.00013 2.09912 A11 2.09155 0.00017 -0.00103 0.00118 0.00015 2.09170 A12 2.09261 0.00002 -0.00006 -0.00021 -0.00027 2.09234 A13 2.09858 -0.00021 -0.00018 -0.00009 -0.00026 2.09832 A14 2.09439 -0.00003 0.00009 -0.00102 -0.00093 2.09345 A15 2.09021 0.00024 0.00008 0.00111 0.00119 2.09141 A16 2.09324 -0.00014 -0.00042 0.00023 -0.00019 2.09305 A17 2.09717 -0.00006 0.00031 -0.00115 -0.00084 2.09633 A18 2.09277 0.00019 0.00011 0.00092 0.00102 2.09379 A19 1.93718 -0.00033 -0.00864 -0.00223 -0.01091 1.92627 A20 1.97054 -0.00054 -0.00134 0.00053 -0.00078 1.96975 A21 1.95285 0.00067 0.00772 -0.00017 0.00749 1.96034 A22 1.82182 0.00033 0.00230 0.00254 0.00482 1.82664 A23 1.90107 -0.00024 0.00703 -0.00236 0.00473 1.90580 A24 1.87428 0.00009 -0.00713 0.00186 -0.00522 1.86906 A25 1.98968 -0.00102 -0.00316 -0.00510 -0.00831 1.98138 A26 1.96686 0.00012 -0.00249 -0.00122 -0.00369 1.96317 A27 1.91777 -0.00049 -0.00338 -0.00261 -0.00612 1.91165 A28 1.89231 0.00048 0.01316 0.00176 0.01492 1.90722 A29 1.78389 0.00096 -0.00739 0.00540 -0.00208 1.78181 A30 1.90341 0.00007 0.00332 0.00268 0.00600 1.90941 A31 1.80663 0.00023 0.00174 -0.00034 0.00142 1.80804 A32 1.78436 -0.00059 -0.00026 -0.00411 -0.00456 1.77979 A33 1.87726 0.00146 0.00562 0.01361 0.01927 1.89653 A34 2.08636 0.00110 -0.00384 0.00566 0.00165 2.08802 D1 -0.00713 -0.00001 -0.00004 0.00215 0.00211 -0.00502 D2 -3.11512 0.00009 -0.00202 0.00319 0.00119 -3.11394 D3 3.13343 -0.00002 0.00005 0.00111 0.00116 3.13460 D4 0.02544 0.00008 -0.00193 0.00216 0.00024 0.02567 D5 0.01315 0.00001 -0.00048 -0.00068 -0.00115 0.01199 D6 -3.13370 -0.00001 -0.00034 -0.00081 -0.00115 -3.13486 D7 -3.12741 0.00002 -0.00056 0.00035 -0.00021 -3.12761 D8 0.00892 0.00000 -0.00043 0.00022 -0.00020 0.00872 D9 -0.00611 -0.00001 0.00070 -0.00189 -0.00120 -0.00730 D10 3.12333 0.00003 -0.00296 -0.00595 -0.00889 3.11444 D11 3.10249 -0.00009 0.00265 -0.00289 -0.00026 3.10223 D12 -0.05126 -0.00005 -0.00101 -0.00695 -0.00795 -0.05921 D13 0.23630 0.00013 0.01576 0.00165 0.01738 0.25368 D14 -1.93023 0.00020 0.00246 0.00438 0.00684 -1.92338 D15 2.22645 0.00039 0.00235 0.00365 0.00604 2.23249 D16 -2.87194 0.00021 0.01382 0.00264 0.01643 -2.85551 D17 1.24471 0.00028 0.00052 0.00537 0.00590 1.25061 D18 -0.88179 0.00047 0.00041 0.00464 0.00510 -0.87670 D19 0.01338 0.00001 -0.00084 0.00017 -0.00067 0.01271 D20 -3.13744 0.00004 -0.00152 0.00127 -0.00025 -3.13768 D21 -3.11597 -0.00003 0.00286 0.00427 0.00715 -3.10882 D22 0.01640 0.00000 0.00219 0.00536 0.00757 0.02397 D23 -1.36009 -0.00021 -0.01274 0.00958 -0.00312 -1.36320 D24 2.88449 -0.00007 -0.00895 0.00753 -0.00145 2.88304 D25 0.76757 -0.00029 -0.00438 0.00484 0.00041 0.76797 D26 1.76919 -0.00017 -0.01647 0.00547 -0.01095 1.75825 D27 -0.26941 -0.00003 -0.01268 0.00342 -0.00928 -0.27870 D28 -2.38634 -0.00025 -0.00811 0.00073 -0.00743 -2.39376 D29 -0.00747 0.00000 0.00033 0.00130 0.00164 -0.00583 D30 3.13365 0.00002 -0.00039 0.00132 0.00093 3.13458 D31 -3.13983 -0.00003 0.00101 0.00020 0.00121 -3.13861 D32 0.00129 0.00000 0.00028 0.00022 0.00051 0.00179 D33 -0.00586 -0.00001 0.00033 -0.00105 -0.00073 -0.00659 D34 3.14098 0.00001 0.00019 -0.00091 -0.00072 3.14026 D35 3.13621 -0.00003 0.00105 -0.00107 -0.00002 3.13619 D36 -0.00013 -0.00001 0.00092 -0.00093 -0.00002 -0.00015 D37 -2.50847 -0.00105 0.00732 -0.01253 -0.00523 -2.51371 D38 -0.55909 0.00039 0.01386 0.00064 0.01446 -0.54463 D39 -0.36023 -0.00119 0.00637 -0.01713 -0.01072 -0.37095 D40 1.58915 0.00026 0.01291 -0.00396 0.00898 1.59813 D41 1.60309 -0.00087 0.00891 -0.01439 -0.00547 1.59761 D42 -2.73072 0.00057 0.01545 -0.00122 0.01423 -2.71649 D43 1.01224 0.00082 0.01356 0.00555 0.01902 1.03126 D44 3.13080 -0.00007 0.00401 0.00137 0.00539 3.13619 D45 -1.15166 0.00095 0.01668 0.00700 0.02369 -1.12798 D46 -0.30030 -0.00131 -0.02003 -0.00686 -0.02687 -0.32716 D47 1.59558 -0.00081 -0.01635 -0.00434 -0.02070 1.57489 Item Value Threshold Converged? Maximum Force 0.002798 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.032626 0.001800 NO RMS Displacement 0.008202 0.001200 NO Predicted change in Energy=-1.345682D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.689078 1.397560 0.061258 2 6 0 -0.508981 0.675575 -0.024707 3 6 0 -0.481778 -0.733922 -0.029689 4 6 0 0.753424 -1.399981 0.043118 5 6 0 1.939816 -0.672850 0.134841 6 6 0 1.909366 0.727215 0.148039 7 1 0 0.666390 2.486977 0.058363 8 1 0 0.783382 -2.487936 0.036127 9 1 0 2.894106 -1.194766 0.197611 10 1 0 2.837968 1.290603 0.221031 11 6 0 -1.752813 -1.494559 -0.085850 12 1 0 -2.237017 -1.513153 0.914432 13 6 0 -1.827010 1.379997 -0.154108 14 1 0 -1.731743 2.451030 -0.427110 15 1 0 -2.447332 1.289182 0.759245 16 1 0 -1.604955 -2.560461 -0.345353 17 16 0 -2.931401 -0.796749 -1.315933 18 8 0 -4.239247 -0.988509 -0.686576 19 8 0 -2.547968 0.846961 -1.275108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.401427 0.000000 3 C 2.433597 1.409769 0.000000 4 C 2.798340 2.430268 1.405226 0.000000 5 C 2.419992 2.800056 2.427945 1.394510 0.000000 6 C 1.394991 2.425059 2.807860 2.423257 1.400458 7 H 1.089656 2.160919 3.420561 3.887962 3.407634 8 H 3.886722 3.417851 2.163684 1.088389 2.154442 9 H 3.406009 3.889551 3.414768 2.156039 1.089498 10 H 2.157475 3.411849 3.896445 3.408258 2.160846 11 C 3.787984 2.502067 1.482313 2.511335 3.789383 12 H 4.214521 2.942554 2.139960 3.116846 4.331259 13 C 2.525349 1.500052 2.508742 3.798133 4.299611 14 H 2.684897 2.193015 3.444456 4.607326 4.853325 15 H 3.214964 2.179059 2.928953 4.241376 4.846289 16 H 4.592804 3.431604 2.167352 2.656986 4.044634 17 S 4.451911 3.114984 2.767494 3.973518 5.084177 18 O 5.526389 4.137890 3.822942 5.062463 6.241409 19 O 3.545067 2.397988 2.884337 4.205432 4.943480 6 7 8 9 10 6 C 0.000000 7 H 2.156338 0.000000 8 H 3.408454 4.976338 0.000000 9 H 2.160134 4.305501 2.480629 0.000000 10 H 1.088594 2.484658 4.304982 2.486113 0.000000 11 C 4.289818 4.661112 2.726530 4.665200 5.378343 12 H 4.774840 5.016339 3.293088 5.190725 5.839292 13 C 3.804987 2.736346 4.670251 5.389068 4.680892 14 H 4.069399 2.447042 5.561819 5.922887 4.759090 15 H 4.435110 3.408989 5.022652 5.917465 5.312634 16 H 4.837634 5.549651 2.419699 4.733021 5.906865 17 S 5.281922 5.061190 4.299744 6.032062 6.324944 18 O 6.437836 6.057987 5.291256 7.190902 7.490333 19 O 4.680547 3.847063 4.892726 5.996143 5.607456 11 12 13 14 15 11 C 0.000000 12 H 1.111468 0.000000 13 C 2.876323 3.111302 0.000000 14 H 3.960375 4.215422 1.109377 0.000000 15 H 2.990945 2.814497 1.107818 1.808147 0.000000 16 H 1.106956 1.755965 3.951341 5.013761 4.092613 17 S 1.840954 2.443344 2.703283 3.574528 2.981911 18 O 2.607549 2.616755 3.422314 4.264426 3.238709 19 O 2.743961 3.234334 1.435461 1.989563 2.084294 16 17 18 19 16 H 0.000000 17 S 2.410843 0.000000 18 O 3.086578 1.464009 0.000000 19 O 3.655714 1.688334 2.564321 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 2.063992 1.278803 0.064042 2 6 0 0.784807 0.733850 0.239278 3 6 0 0.604985 -0.663943 0.203424 4 6 0 1.715238 -1.496522 -0.017503 5 6 0 2.985201 -0.945160 -0.184396 6 6 0 3.162344 0.443339 -0.139972 7 1 0 2.199879 2.359739 0.085562 8 1 0 1.584381 -2.576519 -0.050273 9 1 0 3.843340 -1.595972 -0.348859 10 1 0 4.155789 0.869152 -0.269534 11 6 0 -0.743570 -1.238572 0.423550 12 1 0 -0.991179 -1.240272 1.507085 13 6 0 -0.412286 1.618610 0.424552 14 1 0 -0.225276 2.678614 0.155972 15 1 0 -0.820926 1.568551 1.453030 16 1 0 -0.813574 -2.300372 0.118540 17 16 0 -2.051404 -0.324564 -0.494747 18 8 0 -3.200628 -0.365630 0.411301 19 8 0 -1.433652 1.246589 -0.512978 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4147958 0.6901489 0.5674992 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 340.9349206568 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000078 0.000643 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.787723011353E-01 A.U. after 16 cycles NFock= 15 Conv=0.37D-08 -V/T= 0.9977 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 -0.001269863 0.000493170 -0.000002299 2 6 0.001517596 -0.001277541 0.000149152 3 6 0.000092009 0.001468544 -0.000221977 4 6 -0.001214068 -0.000641690 -0.000039848 5 6 0.000710799 0.000830328 0.000100867 6 6 0.000687445 -0.000864466 0.000038914 7 1 0.000132829 0.000021402 0.000040100 8 1 0.000131029 -0.000051574 -0.000026897 9 1 -0.000100016 -0.000018134 -0.000044635 10 1 -0.000065528 0.000034176 0.000006190 11 6 0.000391772 -0.000821019 -0.000823772 12 1 -0.000195097 0.000086490 0.000077205 13 6 -0.002924971 0.000043837 -0.002051078 14 1 0.000306919 0.000072286 0.000776505 15 1 0.000299891 0.000219315 -0.000332429 16 1 0.000342131 0.000455455 0.000438755 17 16 -0.001014062 0.002732443 0.000586291 18 8 -0.000051269 -0.000584967 0.000049332 19 8 0.002222455 -0.002198053 0.001279624 ------------------------------------------------------------------- Cartesian Forces: Max 0.002924971 RMS 0.000925116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001816803 RMS 0.000402984 Search for a local minimum. Step number 18 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -1.76D-04 DEPred=-1.35D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 2.4000D+00 2.1883D-01 Trust test= 1.31D+00 RLast= 7.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01317 0.01466 0.01590 0.01783 0.01941 Eigenvalues --- 0.01959 0.02039 0.02137 0.02260 0.02464 Eigenvalues --- 0.03844 0.05167 0.07074 0.07542 0.09200 Eigenvalues --- 0.09696 0.11427 0.12392 0.12741 0.12963 Eigenvalues --- 0.15991 0.16000 0.16002 0.16062 0.16427 Eigenvalues --- 0.19253 0.21843 0.22000 0.23043 0.23918 Eigenvalues --- 0.24890 0.28777 0.34058 0.34548 0.34805 Eigenvalues --- 0.34840 0.34964 0.35006 0.35306 0.36023 Eigenvalues --- 0.36430 0.37355 0.38025 0.42142 0.48300 Eigenvalues --- 0.52592 0.52965 0.56144 0.58876 0.94896 Eigenvalues --- 1.13497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-3.29906727D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02513 -1.60858 0.58346 Iteration 1 RMS(Cart)= 0.00610633 RMS(Int)= 0.00004509 Iteration 2 RMS(Cart)= 0.00002575 RMS(Int)= 0.00003713 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64831 -0.00038 -0.00272 0.00129 -0.00143 2.64688 R2 2.63615 0.00077 0.00170 0.00044 0.00214 2.63829 R3 2.05915 0.00002 -0.00002 0.00000 -0.00002 2.05913 R4 2.66408 -0.00115 0.00073 -0.00183 -0.00114 2.66294 R5 2.83469 0.00077 0.00499 0.00027 0.00523 2.83992 R6 2.65549 -0.00030 -0.00139 0.00012 -0.00127 2.65422 R7 2.80117 -0.00017 0.00091 0.00017 0.00106 2.80222 R8 2.63524 0.00072 0.00158 0.00042 0.00200 2.63725 R9 2.05676 0.00006 0.00030 -0.00018 0.00012 2.05688 R10 2.64648 -0.00040 0.00079 -0.00295 -0.00216 2.64432 R11 2.05885 -0.00008 -0.00004 -0.00034 -0.00038 2.05847 R12 2.05714 -0.00004 -0.00001 -0.00024 -0.00025 2.05689 R13 2.10037 0.00015 0.00052 0.00043 0.00095 2.10132 R14 2.09184 -0.00050 -0.00102 -0.00045 -0.00147 2.09037 R15 3.47890 0.00002 0.00295 -0.00295 0.00003 3.47893 R16 2.09642 -0.00009 0.00030 -0.00041 -0.00011 2.09631 R17 2.09347 -0.00046 -0.00160 -0.00022 -0.00182 2.09165 R18 2.71263 -0.00182 -0.00539 -0.00075 -0.00612 2.70650 R19 2.76658 0.00014 -0.00219 0.00026 -0.00193 2.76465 R20 3.19049 -0.00170 -0.00518 0.00052 -0.00461 3.18588 A1 2.09911 -0.00024 -0.00093 -0.00027 -0.00120 2.09791 A2 2.09105 0.00026 0.00135 0.00091 0.00226 2.09332 A3 2.09302 -0.00002 -0.00042 -0.00064 -0.00106 2.09196 A4 2.09301 0.00032 0.00116 -0.00001 0.00116 2.09417 A5 2.11124 -0.00004 0.00021 0.00061 0.00081 2.11205 A6 2.07848 -0.00027 -0.00140 -0.00062 -0.00202 2.07647 A7 2.08366 0.00031 0.00055 -0.00022 0.00033 2.08399 A8 2.09051 0.00018 -0.00086 0.00115 0.00030 2.09081 A9 2.10884 -0.00049 0.00023 -0.00095 -0.00075 2.10810 A10 2.09912 -0.00022 -0.00087 0.00010 -0.00077 2.09834 A11 2.09170 0.00024 0.00110 0.00056 0.00166 2.09336 A12 2.09234 -0.00002 -0.00022 -0.00066 -0.00089 2.09145 A13 2.09832 -0.00011 -0.00010 0.00031 0.00021 2.09853 A14 2.09345 -0.00001 -0.00104 0.00012 -0.00092 2.09253 A15 2.09141 0.00012 0.00114 -0.00043 0.00072 2.09212 A16 2.09305 -0.00006 0.00020 0.00007 0.00025 2.09331 A17 2.09633 -0.00003 -0.00115 0.00022 -0.00092 2.09541 A18 2.09379 0.00010 0.00095 -0.00029 0.00066 2.09445 A19 1.92627 0.00010 -0.00319 -0.00052 -0.00360 1.92267 A20 1.96975 -0.00036 0.00044 -0.00101 -0.00063 1.96913 A21 1.96034 0.00000 0.00054 0.00099 0.00152 1.96186 A22 1.82664 0.00000 0.00281 -0.00123 0.00159 1.82822 A23 1.90580 -0.00027 -0.00166 -0.00065 -0.00236 1.90345 A24 1.86906 0.00054 0.00125 0.00232 0.00355 1.87261 A25 1.98138 -0.00049 -0.00559 0.00032 -0.00525 1.97613 A26 1.96317 0.00022 -0.00148 0.00018 -0.00130 1.96187 A27 1.91165 -0.00024 -0.00315 -0.00042 -0.00345 1.90820 A28 1.90722 -0.00021 0.00311 -0.00236 0.00071 1.90793 A29 1.78181 0.00085 0.00471 0.00218 0.00695 1.78876 A30 1.90941 -0.00008 0.00308 0.00029 0.00331 1.91272 A31 1.80804 0.00003 -0.00016 -0.00048 -0.00061 1.80743 A32 1.77979 -0.00045 -0.00444 -0.00056 -0.00484 1.77496 A33 1.89653 0.00070 0.01455 0.00081 0.01530 1.91183 A34 2.08802 0.00092 0.00525 -0.00018 0.00511 2.09313 D1 -0.00502 0.00001 0.00220 0.00013 0.00231 -0.00270 D2 -3.11394 0.00006 0.00309 0.00094 0.00402 -3.10992 D3 3.13460 0.00001 0.00115 0.00143 0.00257 3.13716 D4 0.02567 0.00006 0.00203 0.00224 0.00427 0.02995 D5 0.01199 0.00001 -0.00074 0.00097 0.00023 0.01223 D6 -3.13486 0.00000 -0.00087 0.00081 -0.00005 -3.13491 D7 -3.12761 0.00001 0.00031 -0.00033 -0.00002 -3.12764 D8 0.00872 0.00000 0.00019 -0.00050 -0.00031 0.00841 D9 -0.00730 -0.00003 -0.00187 -0.00135 -0.00322 -0.01052 D10 3.11444 -0.00006 -0.00637 -0.00254 -0.00890 3.10554 D11 3.10223 -0.00007 -0.00272 -0.00213 -0.00484 3.09739 D12 -0.05921 -0.00010 -0.00722 -0.00331 -0.01051 -0.06973 D13 0.25368 -0.00031 0.00322 -0.00065 0.00261 0.25629 D14 -1.92338 0.00020 0.00473 0.00215 0.00691 -1.91648 D15 2.23249 0.00031 0.00401 0.00196 0.00600 2.23850 D16 -2.85551 -0.00027 0.00405 0.00015 0.00424 -2.85127 D17 1.25061 0.00023 0.00556 0.00295 0.00854 1.25915 D18 -0.87670 0.00035 0.00485 0.00275 0.00763 -0.86906 D19 0.01271 0.00002 0.00009 0.00151 0.00160 0.01431 D20 -3.13768 0.00002 0.00115 0.00031 0.00147 -3.13622 D21 -3.10882 0.00004 0.00468 0.00268 0.00732 -3.10150 D22 0.02397 0.00005 0.00573 0.00149 0.00719 0.03116 D23 -1.36320 0.00003 0.00860 0.00028 0.00881 -1.35440 D24 2.88304 0.00019 0.00680 0.00280 0.00958 2.89262 D25 0.76797 -0.00025 0.00447 -0.00023 0.00425 0.77222 D26 1.75825 0.00000 0.00402 -0.00091 0.00306 1.76131 D27 -0.27870 0.00017 0.00222 0.00160 0.00383 -0.27486 D28 -2.39376 -0.00027 -0.00011 -0.00143 -0.00149 -2.39526 D29 -0.00583 0.00001 0.00137 -0.00042 0.00094 -0.00488 D30 3.13458 0.00002 0.00132 -0.00065 0.00067 3.13525 D31 -3.13861 0.00000 0.00031 0.00077 0.00106 -3.13755 D32 0.00179 0.00001 0.00026 0.00053 0.00078 0.00258 D33 -0.00659 -0.00002 -0.00105 -0.00083 -0.00187 -0.00846 D34 3.14026 -0.00001 -0.00092 -0.00067 -0.00158 3.13868 D35 3.13619 -0.00003 -0.00099 -0.00060 -0.00159 3.13460 D36 -0.00015 -0.00001 -0.00086 -0.00043 -0.00130 -0.00145 D37 -2.51371 -0.00030 -0.01214 0.00458 -0.00757 -2.52128 D38 -0.54463 0.00031 0.00200 0.00510 0.00706 -0.53757 D39 -0.37095 -0.00036 -0.01688 0.00413 -0.01281 -0.38376 D40 1.59813 0.00025 -0.00274 0.00465 0.00182 1.59995 D41 1.59761 -0.00023 -0.01386 0.00357 -0.01030 1.58731 D42 -2.71649 0.00038 0.00028 0.00408 0.00432 -2.71217 D43 1.03126 0.00039 0.00695 0.00361 0.01066 1.04192 D44 3.13619 0.00017 0.00181 0.00495 0.00674 -3.14026 D45 -1.12798 0.00032 0.00885 0.00347 0.01238 -1.11559 D46 -0.32716 -0.00062 -0.00900 -0.00635 -0.01540 -0.34256 D47 1.57489 -0.00054 -0.00608 -0.00684 -0.01298 1.56191 Item Value Threshold Converged? Maximum Force 0.001817 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.020457 0.001800 NO RMS Displacement 0.006104 0.001200 NO Predicted change in Energy=-4.263271D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688918 1.398332 0.066367 2 6 0 -0.507827 0.676356 -0.025461 3 6 0 -0.481511 -0.732536 -0.034275 4 6 0 0.752461 -1.399647 0.036769 5 6 0 1.939748 -0.672466 0.132551 6 6 0 1.909656 0.726380 0.152595 7 1 0 0.667950 2.487772 0.068943 8 1 0 0.783278 -2.487608 0.025531 9 1 0 2.893322 -1.195507 0.193311 10 1 0 2.837771 1.289701 0.230141 11 6 0 -1.753546 -1.492951 -0.085325 12 1 0 -2.233878 -1.504132 0.917486 13 6 0 -1.828596 1.380624 -0.159777 14 1 0 -1.727790 2.450845 -0.433738 15 1 0 -2.448131 1.293198 0.753273 16 1 0 -1.605958 -2.559531 -0.338805 17 16 0 -2.937880 -0.797884 -1.311458 18 8 0 -4.242388 -0.999334 -0.680577 19 8 0 -2.542316 0.840603 -1.277917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400671 0.000000 3 C 2.433234 1.409165 0.000000 4 C 2.798857 2.429401 1.404554 0.000000 5 C 2.420157 2.799091 2.427742 1.395571 0.000000 6 C 1.396122 2.424547 2.807318 2.423325 1.399313 7 H 1.089645 2.161617 3.420862 3.888471 3.407142 8 H 3.887300 3.417634 2.164151 1.088455 2.154905 9 H 3.406393 3.888386 3.414035 2.156262 1.089297 10 H 2.157821 3.410946 3.895766 3.408593 2.160109 11 C 3.787896 2.502257 1.482872 2.510713 3.789602 12 H 4.206119 2.936482 2.138223 3.115252 4.327463 13 C 2.527712 1.502819 2.509150 3.798735 4.301284 14 H 2.682977 2.191759 3.441903 4.604270 4.850421 15 H 3.213093 2.179839 2.931113 4.243652 4.847949 16 H 4.592962 3.431478 2.166802 2.654906 4.044159 17 S 4.458186 3.119668 2.769334 3.974726 5.088432 18 O 5.533942 4.145367 3.825322 5.061951 6.243943 19 O 3.543872 2.394737 2.875470 4.195554 4.936364 6 7 8 9 10 6 C 0.000000 7 H 2.156695 0.000000 8 H 3.408018 4.976906 0.000000 9 H 2.159376 4.305147 2.479911 0.000000 10 H 1.088459 2.483845 4.304750 2.486102 0.000000 11 C 4.289648 4.661930 2.727106 4.664707 5.377998 12 H 4.767506 5.007586 3.296368 5.187278 5.830915 13 C 3.807904 2.740589 4.671129 5.390513 4.683512 14 H 4.067994 2.448187 5.559200 5.919776 4.757451 15 H 4.435358 3.406651 5.026541 5.919318 5.311727 16 H 4.837171 5.550872 2.417925 4.731514 5.906523 17 S 5.288235 5.069817 4.299968 6.035342 6.331878 18 O 6.443595 6.069029 5.288750 7.191699 7.496516 19 O 4.677548 3.851363 4.882166 5.988022 5.605467 11 12 13 14 15 11 C 0.000000 12 H 1.111969 0.000000 13 C 2.875519 3.105892 0.000000 14 H 3.959240 4.209961 1.109319 0.000000 15 H 2.991374 2.810325 1.106855 1.807770 0.000000 16 H 1.106177 1.756821 3.950499 5.012756 4.092116 17 S 1.840969 2.441843 2.702365 3.576164 2.979193 18 O 2.606208 2.615864 3.429552 4.276432 3.245148 19 O 2.736770 3.226874 1.432221 1.992227 2.083134 16 17 18 19 16 H 0.000000 17 S 2.413187 0.000000 18 O 3.082497 1.462989 0.000000 19 O 3.649604 1.685893 2.575351 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 2.068288 1.276944 0.069328 2 6 0 0.788025 0.734366 0.237901 3 6 0 0.604209 -0.662213 0.198848 4 6 0 1.711441 -1.497550 -0.022557 5 6 0 2.984226 -0.948704 -0.185050 6 6 0 3.165407 0.437904 -0.134381 7 1 0 2.208891 2.357161 0.095538 8 1 0 1.578635 -2.577245 -0.059404 9 1 0 3.840049 -1.601956 -0.350570 10 1 0 4.160195 0.861742 -0.258890 11 6 0 -0.745274 -1.234349 0.423490 12 1 0 -0.988204 -1.228618 1.508583 13 6 0 -0.411414 1.621717 0.417954 14 1 0 -0.217400 2.679787 0.146962 15 1 0 -0.819614 1.575942 1.445769 16 1 0 -0.815936 -2.297058 0.124683 17 16 0 -2.056011 -0.320491 -0.490840 18 8 0 -3.203759 -0.369421 0.415039 19 8 0 -1.426229 1.243099 -0.519092 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4183603 0.6893899 0.5670626 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 340.9437848206 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 -0.000015 0.000614 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788429405254E-01 A.U. after 16 cycles NFock= 15 Conv=0.26D-08 -V/T= 0.9977 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 -0.000582660 0.000232377 0.000002744 2 6 0.000217100 -0.000007718 0.000107368 3 6 -0.000243257 0.000531217 -0.000021187 4 6 -0.000414105 -0.000441789 -0.000018863 5 6 0.000220742 -0.000045116 0.000026385 6 6 0.000164137 0.000021143 -0.000009591 7 1 0.000026192 -0.000057399 -0.000002175 8 1 0.000066858 0.000032769 -0.000022543 9 1 -0.000005374 -0.000067533 -0.000022135 10 1 -0.000002421 0.000075265 0.000013714 11 6 0.000480271 -0.000340160 -0.000268823 12 1 -0.000151969 -0.000174495 -0.000045162 13 6 -0.000088331 -0.000166088 -0.000592159 14 1 -0.000109318 0.000011618 0.000470030 15 1 0.000030055 0.000238317 -0.000022604 16 1 0.000197593 0.000231611 0.000258798 17 16 0.000169453 0.001592824 -0.000329558 18 8 -0.000475938 0.000016273 0.000511706 19 8 0.000500971 -0.001683117 -0.000035945 ------------------------------------------------------------------- Cartesian Forces: Max 0.001683117 RMS 0.000393372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001331667 RMS 0.000203157 Search for a local minimum. Step number 19 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -7.06D-05 DEPred=-4.26D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 5.02D-02 DXNew= 2.4000D+00 1.5065D-01 Trust test= 1.66D+00 RLast= 5.02D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01235 0.01401 0.01588 0.01749 0.01853 Eigenvalues --- 0.01958 0.02037 0.02160 0.02201 0.02472 Eigenvalues --- 0.03604 0.05382 0.06931 0.07953 0.08518 Eigenvalues --- 0.09727 0.11385 0.12390 0.12569 0.12867 Eigenvalues --- 0.15495 0.15994 0.16000 0.16008 0.16076 Eigenvalues --- 0.19135 0.21891 0.21998 0.23086 0.23313 Eigenvalues --- 0.24658 0.29182 0.34003 0.34414 0.34807 Eigenvalues --- 0.34880 0.34964 0.35006 0.35277 0.36187 Eigenvalues --- 0.36293 0.37389 0.37912 0.42278 0.50214 Eigenvalues --- 0.51972 0.52886 0.54848 0.58710 0.93083 Eigenvalues --- 1.13409 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-7.59713678D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32633 -0.30993 -0.05093 0.03453 Iteration 1 RMS(Cart)= 0.00355264 RMS(Int)= 0.00001026 Iteration 2 RMS(Cart)= 0.00000944 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64688 -0.00032 -0.00049 -0.00086 -0.00135 2.64554 R2 2.63829 0.00027 0.00072 0.00017 0.00089 2.63918 R3 2.05913 -0.00006 -0.00002 -0.00020 -0.00022 2.05891 R4 2.66294 -0.00023 -0.00043 0.00041 -0.00003 2.66291 R5 2.83992 -0.00027 0.00161 -0.00031 0.00130 2.84122 R6 2.65422 -0.00004 -0.00038 -0.00004 -0.00042 2.65380 R7 2.80222 -0.00026 0.00023 0.00035 0.00057 2.80279 R8 2.63725 0.00024 0.00068 0.00018 0.00086 2.63810 R9 2.05688 -0.00003 0.00003 -0.00012 -0.00009 2.05679 R10 2.64432 0.00029 -0.00064 0.00106 0.00042 2.64473 R11 2.05847 0.00003 -0.00012 0.00012 0.00000 2.05847 R12 2.05689 0.00004 -0.00008 0.00013 0.00005 2.05694 R13 2.10132 0.00003 0.00026 0.00049 0.00075 2.10207 R14 2.09037 -0.00026 -0.00061 -0.00010 -0.00072 2.08965 R15 3.47893 0.00018 0.00057 -0.00258 -0.00200 3.47692 R16 2.09631 -0.00011 -0.00006 -0.00025 -0.00031 2.09600 R17 2.09165 -0.00005 -0.00056 0.00018 -0.00038 2.09127 R18 2.70650 -0.00018 -0.00217 0.00044 -0.00173 2.70477 R19 2.76465 0.00064 -0.00056 0.00057 0.00000 2.76465 R20 3.18588 -0.00133 -0.00190 0.00067 -0.00123 3.18465 A1 2.09791 -0.00011 -0.00044 -0.00025 -0.00070 2.09721 A2 2.09332 0.00008 0.00079 0.00008 0.00086 2.09418 A3 2.09196 0.00003 -0.00034 0.00017 -0.00017 2.09179 A4 2.09417 0.00017 0.00043 0.00036 0.00079 2.09496 A5 2.11205 -0.00008 0.00025 -0.00026 -0.00001 2.11204 A6 2.07647 -0.00009 -0.00070 -0.00013 -0.00083 2.07563 A7 2.08399 0.00017 0.00014 0.00023 0.00037 2.08436 A8 2.09081 0.00009 0.00018 0.00060 0.00078 2.09159 A9 2.10810 -0.00026 -0.00036 -0.00084 -0.00120 2.10690 A10 2.09834 -0.00017 -0.00031 -0.00038 -0.00069 2.09765 A11 2.09336 0.00015 0.00060 0.00046 0.00107 2.09442 A12 2.09145 0.00002 -0.00029 -0.00008 -0.00037 2.09108 A13 2.09853 -0.00006 0.00007 -0.00006 0.00002 2.09855 A14 2.09253 -0.00003 -0.00032 -0.00034 -0.00066 2.09187 A15 2.09212 0.00010 0.00025 0.00040 0.00065 2.09277 A16 2.09331 -0.00001 0.00010 0.00010 0.00020 2.09350 A17 2.09541 -0.00006 -0.00033 -0.00043 -0.00076 2.09465 A18 2.09445 0.00007 0.00023 0.00033 0.00056 2.09501 A19 1.92267 0.00010 -0.00088 -0.00053 -0.00140 1.92127 A20 1.96913 -0.00008 -0.00014 -0.00051 -0.00066 1.96846 A21 1.96186 -0.00014 0.00020 0.00094 0.00112 1.96298 A22 1.82822 -0.00010 0.00047 -0.00127 -0.00080 1.82742 A23 1.90345 -0.00010 -0.00108 -0.00020 -0.00128 1.90216 A24 1.87261 0.00031 0.00146 0.00146 0.00293 1.87554 A25 1.97613 -0.00003 -0.00168 0.00068 -0.00099 1.97514 A26 1.96187 0.00014 -0.00035 0.00051 0.00015 1.96202 A27 1.90820 -0.00009 -0.00104 -0.00072 -0.00176 1.90645 A28 1.90793 -0.00028 -0.00024 -0.00174 -0.00200 1.90594 A29 1.78876 0.00029 0.00264 0.00107 0.00372 1.79248 A30 1.91272 -0.00003 0.00100 0.00025 0.00124 1.91395 A31 1.80743 -0.00013 -0.00027 -0.00024 -0.00049 1.80694 A32 1.77496 -0.00003 -0.00164 0.00010 -0.00154 1.77342 A33 1.91183 0.00005 0.00500 -0.00045 0.00454 1.91637 A34 2.09313 0.00030 0.00191 -0.00056 0.00133 2.09446 D1 -0.00270 0.00001 0.00079 0.00081 0.00159 -0.00111 D2 -3.10992 0.00004 0.00144 0.00195 0.00339 -3.10653 D3 3.13716 -0.00001 0.00085 -0.00008 0.00078 3.13794 D4 0.02995 0.00002 0.00150 0.00106 0.00257 0.03252 D5 0.01223 0.00000 0.00008 -0.00025 -0.00016 0.01206 D6 -3.13491 0.00000 -0.00002 -0.00029 -0.00031 -3.13522 D7 -3.12764 0.00001 0.00002 0.00063 0.00065 -3.12699 D8 0.00841 0.00001 -0.00008 0.00059 0.00051 0.00891 D9 -0.01052 -0.00001 -0.00111 -0.00076 -0.00186 -0.01238 D10 3.10554 -0.00002 -0.00289 -0.00114 -0.00402 3.10152 D11 3.09739 -0.00004 -0.00173 -0.00188 -0.00360 3.09379 D12 -0.06973 -0.00005 -0.00351 -0.00226 -0.00576 -0.07549 D13 0.25629 -0.00017 0.00027 -0.00035 -0.00007 0.25622 D14 -1.91648 0.00011 0.00223 0.00104 0.00328 -1.91320 D15 2.23850 0.00012 0.00193 0.00090 0.00284 2.24134 D16 -2.85127 -0.00015 0.00090 0.00077 0.00167 -2.84960 D17 1.25915 0.00014 0.00285 0.00216 0.00502 1.26417 D18 -0.86906 0.00014 0.00255 0.00202 0.00458 -0.86448 D19 0.01431 0.00000 0.00056 0.00015 0.00070 0.01501 D20 -3.13622 0.00002 0.00056 0.00082 0.00138 -3.13484 D21 -3.10150 0.00000 0.00235 0.00051 0.00285 -3.09864 D22 0.03116 0.00002 0.00235 0.00118 0.00352 0.03469 D23 -1.35440 0.00003 0.00352 -0.00105 0.00246 -1.35194 D24 2.89262 0.00013 0.00359 0.00120 0.00478 2.89740 D25 0.77222 -0.00012 0.00163 -0.00104 0.00059 0.77281 D26 1.76131 0.00003 0.00172 -0.00142 0.00029 1.76160 D27 -0.27486 0.00013 0.00179 0.00083 0.00262 -0.27224 D28 -2.39526 -0.00012 -0.00016 -0.00141 -0.00158 -2.39683 D29 -0.00488 0.00001 0.00032 0.00041 0.00072 -0.00416 D30 3.13525 0.00001 0.00025 0.00051 0.00076 3.13601 D31 -3.13755 -0.00001 0.00031 -0.00026 0.00004 -3.13751 D32 0.00258 0.00000 0.00025 -0.00016 0.00009 0.00266 D33 -0.00846 -0.00001 -0.00064 -0.00036 -0.00100 -0.00945 D34 3.13868 0.00000 -0.00054 -0.00031 -0.00085 3.13783 D35 3.13460 -0.00001 -0.00058 -0.00046 -0.00104 3.13356 D36 -0.00145 -0.00001 -0.00047 -0.00041 -0.00089 -0.00234 D37 -2.52128 0.00018 -0.00296 0.00565 0.00269 -2.51859 D38 -0.53757 0.00018 0.00178 0.00512 0.00689 -0.53068 D39 -0.38376 0.00015 -0.00470 0.00547 0.00076 -0.38300 D40 1.59995 0.00015 0.00003 0.00494 0.00496 1.60491 D41 1.58731 0.00015 -0.00394 0.00463 0.00068 1.58799 D42 -2.71217 0.00014 0.00080 0.00410 0.00489 -2.70728 D43 1.04192 0.00018 0.00305 0.00357 0.00662 1.04855 D44 -3.14026 0.00026 0.00207 0.00460 0.00666 -3.13360 D45 -1.11559 0.00008 0.00352 0.00325 0.00678 -1.10881 D46 -0.34256 -0.00022 -0.00437 -0.00625 -0.01063 -0.35319 D47 1.56191 -0.00036 -0.00368 -0.00662 -0.01032 1.55159 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.015917 0.001800 NO RMS Displacement 0.003552 0.001200 NO Predicted change in Energy=-1.168002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.688226 1.398929 0.069663 2 6 0 -0.507381 0.676892 -0.025563 3 6 0 -0.481492 -0.731979 -0.036456 4 6 0 0.751826 -1.399923 0.033736 5 6 0 1.939415 -0.672644 0.131624 6 6 0 1.909197 0.726360 0.155427 7 1 0 0.667622 2.488253 0.074583 8 1 0 0.783150 -2.487789 0.019650 9 1 0 2.892694 -1.196380 0.191002 10 1 0 2.836903 1.290071 0.235365 11 6 0 -1.753519 -1.493097 -0.086020 12 1 0 -2.232082 -1.502932 0.918091 13 6 0 -1.828596 1.381020 -0.163862 14 1 0 -1.726276 2.451008 -0.437506 15 1 0 -2.449407 1.296373 0.748336 16 1 0 -1.604805 -2.559830 -0.336520 17 16 0 -2.940963 -0.799341 -1.308289 18 8 0 -4.243102 -0.999609 -0.672154 19 8 0 -2.538126 0.836830 -1.281473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399958 0.000000 3 C 2.433161 1.409151 0.000000 4 C 2.799805 2.429460 1.404332 0.000000 5 C 2.420894 2.798708 2.427461 1.396025 0.000000 6 C 1.396593 2.423851 2.806950 2.423922 1.399533 7 H 1.089530 2.161409 3.420919 3.889302 3.407635 8 H 3.888198 3.417999 2.164564 1.088408 2.155049 9 H 3.407349 3.888002 3.413582 2.156265 1.089296 10 H 2.157804 3.410031 3.895423 3.409438 2.160670 11 C 3.788162 2.503071 1.483175 2.509935 3.789231 12 H 4.203431 2.935423 2.137777 3.113904 4.325424 13 C 2.527697 1.503507 2.509121 3.798851 4.301483 14 H 2.682147 2.191550 3.441182 4.603556 4.849578 15 H 3.211831 2.180399 2.933052 4.246004 4.849651 16 H 4.592902 3.431822 2.166312 2.652580 4.042539 17 S 4.461183 3.122014 2.769674 3.974723 5.089941 18 O 5.533650 4.145401 3.824323 5.060418 6.243115 19 O 3.542721 2.393077 2.870709 4.190062 4.931909 6 7 8 9 10 6 C 0.000000 7 H 2.156921 0.000000 8 H 3.408397 4.977685 0.000000 9 H 2.159968 4.305928 2.479370 0.000000 10 H 1.088485 2.483399 4.305422 2.487473 0.000000 11 C 4.289495 4.662495 2.726769 4.663912 5.377851 12 H 4.764619 5.004932 3.296780 5.185168 5.827658 13 C 3.808100 2.741154 4.671464 5.390687 4.683433 14 H 4.067265 2.448341 5.558590 5.918898 4.756379 15 H 4.435525 3.404466 5.029938 5.921358 5.311144 16 H 4.836245 5.551222 2.415445 4.729140 5.905723 17 S 5.290962 5.073706 4.299221 6.036313 6.335002 18 O 6.443186 6.069432 5.287389 7.190504 7.496179 19 O 4.674994 3.852649 4.876155 5.982970 5.603317 11 12 13 14 15 11 C 0.000000 12 H 1.112366 0.000000 13 C 2.876151 3.106542 0.000000 14 H 3.959829 4.210359 1.109154 0.000000 15 H 2.993585 2.812855 1.106651 1.806190 0.000000 16 H 1.105797 1.756291 3.950974 5.013327 4.093967 17 S 1.839909 2.440148 2.702045 3.577498 2.977138 18 O 2.604824 2.612741 3.428643 4.277409 3.241399 19 O 2.733729 3.225869 1.431304 1.994229 2.083069 16 17 18 19 16 H 0.000000 17 S 2.414328 0.000000 18 O 3.083432 1.462991 0.000000 19 O 3.647098 1.685245 2.578900 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 2.069389 1.276740 0.073194 2 6 0 0.789061 0.734843 0.237473 3 6 0 0.603596 -0.661444 0.196337 4 6 0 1.709528 -1.498098 -0.025188 5 6 0 2.983488 -0.950028 -0.184973 6 6 0 3.166169 0.436459 -0.130457 7 1 0 2.211449 2.356592 0.101722 8 1 0 1.575997 -2.577548 -0.065036 9 1 0 3.838335 -1.604342 -0.351338 10 1 0 4.161460 0.860052 -0.251972 11 6 0 -0.746108 -1.233584 0.421645 12 1 0 -0.987442 -1.226736 1.507494 13 6 0 -0.411298 1.623001 0.413116 14 1 0 -0.215031 2.680510 0.142237 15 1 0 -0.821098 1.580390 1.440212 16 1 0 -0.815494 -2.296699 0.125404 17 16 0 -2.058154 -0.319992 -0.488931 18 8 0 -3.202812 -0.367724 0.420917 19 8 0 -1.422272 1.240265 -0.525007 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4191124 0.6893718 0.5671045 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 340.9636263652 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000274 -0.000009 0.000233 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788594821744E-01 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 0.9977 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 0.000091518 0.000112482 -0.000027653 2 6 -0.000522357 0.000039458 0.000029854 3 6 -0.000348912 0.000201339 0.000086149 4 6 -0.000018009 -0.000119315 -0.000037463 5 6 0.000007183 0.000187064 0.000009845 6 6 0.000029764 -0.000191330 -0.000000758 7 1 0.000018602 -0.000020485 0.000006832 8 1 0.000023072 0.000047416 0.000001551 9 1 -0.000004204 0.000011879 -0.000006230 10 1 -0.000001921 -0.000006361 0.000011773 11 6 0.000665914 -0.000158126 0.000252922 12 1 -0.000093940 -0.000223849 -0.000080515 13 6 0.000571038 -0.000256774 0.000025939 14 1 -0.000207547 -0.000017999 0.000195160 15 1 -0.000042264 0.000146095 0.000059285 16 1 0.000119449 0.000097516 0.000076870 17 16 0.000221181 0.001359739 -0.000742702 18 8 -0.000446696 0.000230352 0.000550936 19 8 -0.000061871 -0.001439103 -0.000411795 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439103 RMS 0.000348875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001296655 RMS 0.000184562 Search for a local minimum. Step number 20 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -1.65D-05 DEPred=-1.17D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-02 DXNew= 2.4000D+00 8.3072D-02 Trust test= 1.42D+00 RLast= 2.77D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00946 0.01420 0.01575 0.01747 0.01848 Eigenvalues --- 0.01962 0.02036 0.02143 0.02183 0.02454 Eigenvalues --- 0.03487 0.05517 0.05972 0.07715 0.08450 Eigenvalues --- 0.09724 0.10918 0.12393 0.12818 0.13334 Eigenvalues --- 0.14952 0.15996 0.16000 0.16005 0.16108 Eigenvalues --- 0.19301 0.21985 0.22091 0.22666 0.23311 Eigenvalues --- 0.24617 0.29909 0.33897 0.34441 0.34810 Eigenvalues --- 0.34879 0.34964 0.35012 0.35392 0.35893 Eigenvalues --- 0.36350 0.37568 0.38604 0.43385 0.50257 Eigenvalues --- 0.52709 0.53017 0.55506 0.59754 0.90484 Eigenvalues --- 1.10207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-5.57635700D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08269 -0.82578 -0.82376 0.86144 -0.29459 Iteration 1 RMS(Cart)= 0.00514231 RMS(Int)= 0.00003062 Iteration 2 RMS(Cart)= 0.00002404 RMS(Int)= 0.00002305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64554 0.00014 -0.00031 0.00014 -0.00017 2.64537 R2 2.63918 0.00003 0.00057 0.00009 0.00066 2.63984 R3 2.05891 -0.00002 -0.00024 0.00002 -0.00023 2.05868 R4 2.66291 -0.00015 -0.00080 0.00027 -0.00051 2.66240 R5 2.84122 -0.00045 -0.00020 -0.00025 -0.00044 2.84078 R6 2.65380 0.00004 0.00005 -0.00014 -0.00010 2.65371 R7 2.80279 -0.00030 0.00024 -0.00015 0.00010 2.80290 R8 2.63810 0.00002 0.00057 0.00009 0.00066 2.63877 R9 2.05679 -0.00005 -0.00025 -0.00002 -0.00027 2.05653 R10 2.64473 -0.00018 -0.00049 -0.00008 -0.00056 2.64417 R11 2.05847 -0.00001 -0.00007 0.00003 -0.00005 2.05842 R12 2.05694 0.00000 0.00000 0.00001 0.00002 2.05695 R13 2.10207 -0.00003 0.00070 0.00000 0.00070 2.10277 R14 2.08965 -0.00010 -0.00072 0.00000 -0.00072 2.08893 R15 3.47692 0.00053 -0.00322 0.00062 -0.00262 3.47431 R16 2.09600 -0.00008 -0.00057 -0.00004 -0.00061 2.09539 R17 2.09127 0.00006 0.00007 0.00006 0.00012 2.09139 R18 2.70477 0.00025 -0.00057 -0.00021 -0.00079 2.70398 R19 2.76465 0.00061 0.00083 0.00023 0.00106 2.76571 R20 3.18465 -0.00130 0.00000 -0.00038 -0.00040 3.18425 A1 2.09721 -0.00002 -0.00059 0.00005 -0.00055 2.09666 A2 2.09418 0.00003 0.00080 -0.00001 0.00079 2.09497 A3 2.09179 -0.00001 -0.00021 -0.00004 -0.00024 2.09155 A4 2.09496 -0.00003 0.00055 -0.00008 0.00047 2.09543 A5 2.11204 0.00003 0.00006 0.00009 0.00016 2.11220 A6 2.07563 -0.00001 -0.00066 -0.00003 -0.00071 2.07492 A7 2.08436 0.00003 0.00021 -0.00005 0.00017 2.08453 A8 2.09159 -0.00001 0.00150 -0.00017 0.00130 2.09289 A9 2.10690 -0.00002 -0.00174 0.00021 -0.00151 2.10539 A10 2.09765 -0.00002 -0.00051 0.00009 -0.00043 2.09722 A11 2.09442 0.00003 0.00102 -0.00007 0.00095 2.09537 A12 2.09108 -0.00002 -0.00050 -0.00002 -0.00052 2.09057 A13 2.09855 0.00003 0.00014 0.00003 0.00017 2.09871 A14 2.09187 0.00000 -0.00038 -0.00005 -0.00043 2.09144 A15 2.09277 -0.00002 0.00025 0.00002 0.00026 2.09303 A16 2.09350 0.00001 0.00019 -0.00004 0.00015 2.09365 A17 2.09465 0.00000 -0.00044 -0.00002 -0.00046 2.09419 A18 2.09501 -0.00001 0.00025 0.00006 0.00031 2.09532 A19 1.92127 0.00007 -0.00029 -0.00068 -0.00102 1.92026 A20 1.96846 0.00004 -0.00106 0.00035 -0.00069 1.96777 A21 1.96298 -0.00015 0.00097 0.00053 0.00148 1.96446 A22 1.82742 -0.00009 -0.00212 -0.00009 -0.00221 1.82521 A23 1.90216 -0.00003 -0.00139 -0.00009 -0.00146 1.90071 A24 1.87554 0.00016 0.00371 -0.00006 0.00367 1.87921 A25 1.97514 0.00009 0.00081 0.00030 0.00112 1.97626 A26 1.96202 0.00007 0.00076 0.00014 0.00090 1.96292 A27 1.90645 0.00004 -0.00090 -0.00041 -0.00139 1.90506 A28 1.90594 -0.00019 -0.00429 -0.00003 -0.00429 1.90165 A29 1.79248 -0.00002 0.00353 -0.00070 0.00282 1.79530 A30 1.91395 -0.00001 0.00034 0.00064 0.00102 1.91497 A31 1.80694 -0.00015 -0.00068 -0.00052 -0.00121 1.80573 A32 1.77342 0.00006 -0.00044 -0.00029 -0.00086 1.77256 A33 1.91637 -0.00017 0.00055 -0.00023 0.00036 1.91673 A34 2.09446 0.00006 0.00002 -0.00060 -0.00063 2.09383 D1 -0.00111 0.00000 0.00111 -0.00008 0.00103 -0.00008 D2 -3.10653 0.00002 0.00308 0.00059 0.00369 -3.10284 D3 3.13794 0.00000 0.00086 0.00021 0.00107 3.13901 D4 0.03252 0.00003 0.00284 0.00088 0.00373 0.03624 D5 0.01206 0.00001 0.00031 0.00047 0.00079 0.01285 D6 -3.13522 0.00001 0.00014 0.00034 0.00048 -3.13474 D7 -3.12699 0.00001 0.00055 0.00019 0.00074 -3.12624 D8 0.00891 0.00001 0.00038 0.00006 0.00044 0.00936 D9 -0.01238 -0.00001 -0.00184 -0.00041 -0.00225 -0.01464 D10 3.10152 -0.00001 -0.00298 -0.00078 -0.00377 3.09775 D11 3.09379 -0.00004 -0.00376 -0.00106 -0.00483 3.08896 D12 -0.07549 -0.00003 -0.00491 -0.00144 -0.00636 -0.08185 D13 0.25622 -0.00007 -0.00189 0.00063 -0.00128 0.25494 D14 -1.91320 0.00005 0.00260 0.00031 0.00289 -1.91031 D15 2.24134 -0.00002 0.00229 -0.00031 0.00196 2.24330 D16 -2.84960 -0.00004 0.00004 0.00130 0.00133 -2.84827 D17 1.26417 0.00007 0.00453 0.00098 0.00549 1.26966 D18 -0.86448 0.00001 0.00423 0.00036 0.00456 -0.85992 D19 0.01501 0.00002 0.00116 0.00050 0.00167 0.01668 D20 -3.13484 0.00001 0.00130 0.00020 0.00150 -3.13334 D21 -3.09864 0.00001 0.00225 0.00088 0.00315 -3.09549 D22 0.03469 0.00000 0.00240 0.00058 0.00299 0.03767 D23 -1.35194 0.00000 0.00073 -0.00025 0.00052 -1.35142 D24 2.89740 0.00005 0.00428 0.00009 0.00437 2.90177 D25 0.77281 -0.00009 -0.00055 -0.00049 -0.00105 0.77176 D26 1.76160 0.00001 -0.00039 -0.00063 -0.00099 1.76061 D27 -0.27224 0.00005 0.00316 -0.00029 0.00286 -0.26938 D28 -2.39683 -0.00008 -0.00167 -0.00087 -0.00257 -2.39940 D29 -0.00416 -0.00001 0.00025 -0.00011 0.00014 -0.00402 D30 3.13601 -0.00001 0.00029 -0.00008 0.00020 3.13621 D31 -3.13751 0.00000 0.00010 0.00019 0.00030 -3.13721 D32 0.00266 0.00000 0.00014 0.00022 0.00036 0.00303 D33 -0.00945 -0.00001 -0.00100 -0.00038 -0.00137 -0.01083 D34 3.13783 0.00000 -0.00082 -0.00024 -0.00107 3.13676 D35 3.13356 -0.00001 -0.00103 -0.00041 -0.00144 3.13212 D36 -0.00234 0.00000 -0.00086 -0.00028 -0.00113 -0.00347 D37 -2.51859 0.00032 0.00736 0.00359 0.01096 -2.50762 D38 -0.53068 0.00011 0.00755 0.00307 0.01065 -0.52003 D39 -0.38300 0.00029 0.00658 0.00302 0.00963 -0.37337 D40 1.60491 0.00008 0.00678 0.00249 0.00931 1.61422 D41 1.58799 0.00025 0.00536 0.00284 0.00819 1.59619 D42 -2.70728 0.00005 0.00556 0.00231 0.00788 -2.69940 D43 1.04855 0.00013 0.00547 0.00334 0.00874 1.05728 D44 -3.13360 0.00024 0.00776 0.00312 0.01089 -3.12270 D45 -1.10881 0.00002 0.00489 0.00301 0.00786 -1.10096 D46 -0.35319 -0.00008 -0.00960 -0.00450 -0.01407 -0.36726 D47 1.55159 -0.00027 -0.01041 -0.00530 -0.01569 1.53590 Item Value Threshold Converged? Maximum Force 0.001297 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.029973 0.001800 NO RMS Displacement 0.005141 0.001200 NO Predicted change in Energy=-6.980784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.687519 1.399327 0.073023 2 6 0 -0.507544 0.677070 -0.025967 3 6 0 -0.481799 -0.731517 -0.039007 4 6 0 0.751301 -1.399869 0.030122 5 6 0 1.938928 -0.672404 0.131115 6 6 0 1.908565 0.726221 0.159224 7 1 0 0.667306 2.488521 0.080640 8 1 0 0.783456 -2.487526 0.013026 9 1 0 2.892061 -1.196470 0.189459 10 1 0 2.835919 1.290036 0.242556 11 6 0 -1.753020 -1.494141 -0.087726 12 1 0 -2.229600 -1.504950 0.917729 13 6 0 -1.828278 1.380555 -0.169524 14 1 0 -1.726550 2.450495 -0.442261 15 1 0 -2.451883 1.299402 0.741162 16 1 0 -1.602279 -2.560800 -0.335631 17 16 0 -2.944766 -0.801459 -1.304320 18 8 0 -4.243027 -0.992687 -0.656293 19 8 0 -2.533024 0.832408 -1.287694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399868 0.000000 3 C 2.433177 1.408883 0.000000 4 C 2.800251 2.429303 1.404282 0.000000 5 C 2.421047 2.798389 2.427417 1.396375 0.000000 6 C 1.396945 2.423695 2.806801 2.424084 1.399237 7 H 1.089409 2.161711 3.421024 3.889625 3.407494 8 H 3.888499 3.418021 2.164981 1.088266 2.154931 9 H 3.407598 3.887658 3.413401 2.156297 1.089271 10 H 2.157848 3.409777 3.895280 3.409743 2.160598 11 C 3.788697 2.503834 1.483230 2.508864 3.788618 12 H 4.202134 2.935515 2.137370 3.112018 4.323022 13 C 2.527531 1.503275 2.508164 3.798005 4.300798 14 H 2.682947 2.191874 3.440527 4.603064 4.849432 15 H 3.211268 2.180880 2.935052 4.248768 4.851742 16 H 4.592687 3.431929 2.165580 2.649694 4.040302 17 S 4.464754 3.124146 2.769859 3.974889 5.091915 18 O 5.528464 4.139955 3.820483 5.057694 6.240125 19 O 3.541871 2.391371 2.865765 4.184076 4.927052 6 7 8 9 10 6 C 0.000000 7 H 2.156989 0.000000 8 H 3.408139 4.977861 0.000000 9 H 2.159843 4.305873 2.478743 0.000000 10 H 1.088493 2.483035 4.305260 2.487707 0.000000 11 C 4.289312 4.663467 2.725926 4.662855 5.377647 12 H 4.762127 5.004057 3.295823 5.182369 5.824713 13 C 3.807916 2.741917 4.670816 5.389947 4.683240 14 H 4.068042 2.450595 5.558009 5.918699 4.757285 15 H 4.436293 3.402886 5.033728 5.923808 5.311266 16 H 4.834813 5.551571 2.412191 4.726120 5.904307 17 S 5.294392 5.078302 4.298588 6.037877 6.339046 18 O 6.439083 6.064095 5.286592 7.187927 7.492011 19 O 4.672533 3.854499 4.869586 5.977448 5.601486 11 12 13 14 15 11 C 0.000000 12 H 1.112737 0.000000 13 C 2.876844 3.109552 0.000000 14 H 3.960626 4.212859 1.108831 0.000000 15 H 2.996556 2.818683 1.106715 1.803224 0.000000 16 H 1.105414 1.754782 3.951322 5.013970 4.096641 17 S 1.838524 2.438004 2.701017 3.578045 2.973306 18 O 2.602856 2.606500 3.420560 4.270125 3.227188 19 O 2.731513 3.227878 1.430887 1.995837 2.083488 16 17 18 19 16 H 0.000000 17 S 2.415763 0.000000 18 O 3.087936 1.463553 0.000000 19 O 3.645075 1.685031 2.579486 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 2.069601 1.277175 0.077907 2 6 0 0.788777 0.735140 0.237029 3 6 0 0.602755 -0.660718 0.193154 4 6 0 1.708366 -1.497632 -0.028668 5 6 0 2.983228 -0.949508 -0.184074 6 6 0 3.166638 0.436383 -0.124659 7 1 0 2.212607 2.356694 0.109500 8 1 0 1.575020 -2.576822 -0.072153 9 1 0 3.837796 -1.604031 -0.350884 10 1 0 4.162468 0.859982 -0.241726 11 6 0 -0.746424 -1.234560 0.417640 12 1 0 -0.986681 -1.229415 1.504118 13 6 0 -0.412507 1.622819 0.406668 14 1 0 -0.216353 2.680415 0.137372 15 1 0 -0.825753 1.583761 1.432592 16 1 0 -0.813028 -2.297904 0.123018 17 16 0 -2.060686 -0.321353 -0.487313 18 8 0 -3.198482 -0.361601 0.432354 19 8 0 -1.418732 1.235897 -0.534205 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4203375 0.6895501 0.5674107 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 341.0122922984 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000396 -0.000024 0.000067 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788766481766E-01 A.U. after 15 cycles NFock= 14 Conv=0.72D-08 -V/T= 0.9977 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 0.000339561 -0.000129935 0.000001665 2 6 -0.000483434 0.000327156 -0.000083146 3 6 -0.000169219 -0.000252685 0.000154073 4 6 0.000295593 0.000164737 0.000030498 5 6 -0.000155910 -0.000082770 -0.000023070 6 6 -0.000144061 0.000096316 -0.000013483 7 1 -0.000025021 0.000001543 -0.000008479 8 1 -0.000026955 0.000007771 0.000004828 9 1 0.000014384 0.000018982 0.000008296 10 1 0.000006600 -0.000023003 0.000004129 11 6 0.000790873 -0.000133231 0.000772549 12 1 -0.000059005 -0.000191752 -0.000043377 13 6 0.000498336 -0.000071811 0.000557414 14 1 -0.000116892 0.000025952 -0.000126299 15 1 -0.000068654 -0.000047941 0.000087177 16 1 0.000047236 -0.000051713 -0.000188859 17 16 -0.000194142 0.001345558 -0.000849976 18 8 -0.000192093 0.000313069 0.000339291 19 8 -0.000357197 -0.001316242 -0.000623231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001345558 RMS 0.000369381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267015 RMS 0.000191713 Search for a local minimum. Step number 21 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 DE= -1.72D-05 DEPred=-6.98D-06 R= 2.46D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-02 DXNew= 2.4000D+00 1.1882D-01 Trust test= 2.46D+00 RLast= 3.96D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00554 0.01453 0.01559 0.01769 0.01894 Eigenvalues --- 0.01963 0.02034 0.02056 0.02185 0.02415 Eigenvalues --- 0.03470 0.05074 0.05894 0.07545 0.08790 Eigenvalues --- 0.09796 0.10721 0.12438 0.12771 0.13351 Eigenvalues --- 0.15037 0.15996 0.16000 0.16054 0.16116 Eigenvalues --- 0.19322 0.21863 0.22007 0.22917 0.23390 Eigenvalues --- 0.24690 0.29365 0.33825 0.34377 0.34803 Eigenvalues --- 0.34821 0.34965 0.35017 0.35250 0.35425 Eigenvalues --- 0.36330 0.37604 0.38675 0.43872 0.47569 Eigenvalues --- 0.52680 0.53111 0.57626 0.64138 0.84846 Eigenvalues --- 1.09509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-5.56949879D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96491 -0.97249 -0.11713 0.14026 -0.01554 Iteration 1 RMS(Cart)= 0.00600002 RMS(Int)= 0.00003399 Iteration 2 RMS(Cart)= 0.00003713 RMS(Int)= 0.00001114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64537 0.00013 -0.00002 -0.00025 -0.00027 2.64509 R2 2.63984 -0.00017 0.00040 -0.00007 0.00033 2.64017 R3 2.05868 0.00000 -0.00021 0.00001 -0.00020 2.05848 R4 2.66240 0.00014 -0.00031 0.00032 0.00001 2.66241 R5 2.84078 -0.00025 -0.00095 0.00003 -0.00092 2.83986 R6 2.65371 0.00008 0.00003 -0.00001 0.00002 2.65372 R7 2.80290 -0.00014 0.00003 0.00014 0.00017 2.80307 R8 2.63877 -0.00017 0.00041 -0.00006 0.00035 2.63912 R9 2.05653 -0.00001 -0.00026 0.00006 -0.00021 2.05632 R10 2.64417 -0.00003 -0.00028 0.00000 -0.00027 2.64390 R11 2.05842 0.00000 0.00000 0.00001 0.00001 2.05843 R12 2.05695 -0.00001 0.00004 -0.00002 0.00003 2.05698 R13 2.10277 -0.00001 0.00058 0.00018 0.00077 2.10353 R14 2.08893 0.00010 -0.00048 0.00005 -0.00044 2.08849 R15 3.47431 0.00097 -0.00265 0.00134 -0.00132 3.47299 R16 2.09539 0.00005 -0.00056 0.00019 -0.00037 2.09502 R17 2.09139 0.00011 0.00030 0.00007 0.00037 2.09176 R18 2.70398 0.00049 -0.00003 0.00048 0.00044 2.70443 R19 2.76571 0.00028 0.00120 0.00031 0.00150 2.76722 R20 3.18425 -0.00127 0.00023 -0.00099 -0.00077 3.18347 A1 2.09666 0.00006 -0.00038 0.00018 -0.00020 2.09646 A2 2.09497 -0.00006 0.00049 -0.00018 0.00031 2.09528 A3 2.09155 -0.00001 -0.00011 0.00000 -0.00011 2.09144 A4 2.09543 -0.00011 0.00031 -0.00010 0.00021 2.09563 A5 2.11220 0.00005 0.00007 -0.00005 0.00003 2.11223 A6 2.07492 0.00006 -0.00045 0.00012 -0.00034 2.07458 A7 2.08453 -0.00004 0.00012 -0.00011 0.00001 2.08454 A8 2.09289 -0.00017 0.00117 -0.00005 0.00111 2.09400 A9 2.10539 0.00021 -0.00131 0.00015 -0.00115 2.10425 A10 2.09722 0.00004 -0.00031 0.00011 -0.00020 2.09701 A11 2.09537 -0.00005 0.00070 -0.00012 0.00058 2.09595 A12 2.09057 0.00001 -0.00039 0.00001 -0.00038 2.09019 A13 2.09871 0.00002 0.00013 -0.00006 0.00007 2.09878 A14 2.09144 0.00001 -0.00031 0.00002 -0.00029 2.09115 A15 2.09303 -0.00004 0.00018 0.00004 0.00022 2.09325 A16 2.09365 0.00002 0.00011 -0.00003 0.00008 2.09373 A17 2.09419 0.00001 -0.00033 0.00001 -0.00033 2.09387 A18 2.09532 -0.00003 0.00022 0.00002 0.00025 2.09557 A19 1.92026 0.00005 -0.00069 -0.00019 -0.00087 1.91938 A20 1.96777 0.00011 -0.00060 0.00040 -0.00020 1.96758 A21 1.96446 -0.00012 0.00134 0.00040 0.00172 1.96618 A22 1.82521 -0.00002 -0.00225 0.00026 -0.00200 1.82321 A23 1.90071 -0.00001 -0.00103 -0.00066 -0.00169 1.89902 A24 1.87921 0.00000 0.00299 -0.00026 0.00274 1.88195 A25 1.97626 0.00005 0.00161 -0.00001 0.00161 1.97786 A26 1.96292 0.00002 0.00098 0.00027 0.00125 1.96417 A27 1.90506 0.00010 -0.00099 -0.00071 -0.00173 1.90333 A28 1.90165 0.00002 -0.00398 0.00047 -0.00350 1.89815 A29 1.79530 -0.00019 0.00180 -0.00015 0.00165 1.79695 A30 1.91497 -0.00001 0.00066 0.00009 0.00076 1.91573 A31 1.80573 -0.00006 -0.00107 -0.00015 -0.00121 1.80452 A32 1.77256 0.00013 -0.00028 -0.00016 -0.00051 1.77205 A33 1.91673 -0.00025 -0.00130 -0.00003 -0.00131 1.91542 A34 2.09383 -0.00004 -0.00123 -0.00047 -0.00176 2.09207 D1 -0.00008 0.00000 0.00073 0.00040 0.00112 0.00105 D2 -3.10284 0.00003 0.00305 0.00098 0.00403 -3.09881 D3 3.13901 -0.00001 0.00073 -0.00005 0.00068 3.13969 D4 0.03624 0.00002 0.00305 0.00053 0.00359 0.03983 D5 0.01285 0.00001 0.00071 -0.00013 0.00059 0.01343 D6 -3.13474 0.00000 0.00046 -0.00006 0.00040 -3.13434 D7 -3.12624 0.00002 0.00071 0.00031 0.00103 -3.12522 D8 0.00936 0.00001 0.00046 0.00039 0.00084 0.01020 D9 -0.01464 -0.00002 -0.00178 -0.00038 -0.00216 -0.01679 D10 3.09775 0.00001 -0.00264 -0.00056 -0.00320 3.09455 D11 3.08896 -0.00005 -0.00404 -0.00095 -0.00499 3.08396 D12 -0.08185 -0.00002 -0.00490 -0.00113 -0.00603 -0.08788 D13 0.25494 0.00005 -0.00129 0.00039 -0.00089 0.25405 D14 -1.91031 -0.00003 0.00200 -0.00045 0.00155 -1.90876 D15 2.24330 -0.00010 0.00122 -0.00024 0.00098 2.24427 D16 -2.84827 0.00008 0.00099 0.00097 0.00197 -2.84630 D17 1.26966 0.00000 0.00428 0.00013 0.00441 1.27407 D18 -0.85992 -0.00007 0.00350 0.00034 0.00384 -0.85608 D19 0.01668 0.00002 0.00139 0.00010 0.00149 0.01817 D20 -3.13334 0.00001 0.00125 0.00025 0.00151 -3.13184 D21 -3.09549 0.00000 0.00222 0.00028 0.00250 -3.09299 D22 0.03767 -0.00001 0.00208 0.00044 0.00251 0.04019 D23 -1.35142 -0.00004 -0.00066 -0.00032 -0.00098 -1.35240 D24 2.90177 -0.00011 0.00297 -0.00077 0.00219 2.90396 D25 0.77176 -0.00010 -0.00155 -0.00103 -0.00259 0.76917 D26 1.76061 -0.00002 -0.00151 -0.00051 -0.00201 1.75859 D27 -0.26938 -0.00009 0.00212 -0.00095 0.00116 -0.26823 D28 -2.39940 -0.00008 -0.00240 -0.00121 -0.00362 -2.40302 D29 -0.00402 -0.00001 0.00004 0.00017 0.00021 -0.00382 D30 3.13621 -0.00001 0.00012 0.00006 0.00018 3.13639 D31 -3.13721 0.00000 0.00017 0.00001 0.00019 -3.13702 D32 0.00303 0.00000 0.00026 -0.00010 0.00016 0.00319 D33 -0.01083 -0.00001 -0.00110 -0.00016 -0.00125 -0.01208 D34 3.13676 0.00000 -0.00084 -0.00023 -0.00107 3.13569 D35 3.13212 0.00000 -0.00118 -0.00005 -0.00123 3.13089 D36 -0.00347 0.00000 -0.00093 -0.00012 -0.00104 -0.00452 D37 -2.50762 0.00030 0.01142 0.00375 0.01518 -2.49245 D38 -0.52003 0.00006 0.00957 0.00361 0.01318 -0.50684 D39 -0.37337 0.00028 0.01071 0.00330 0.01402 -0.35936 D40 1.61422 0.00004 0.00886 0.00317 0.01203 1.62625 D41 1.59619 0.00025 0.00910 0.00315 0.01225 1.60844 D42 -2.69940 0.00001 0.00725 0.00302 0.01026 -2.68914 D43 1.05728 0.00014 0.00734 0.00353 0.01085 1.06814 D44 -3.12270 0.00014 0.00970 0.00310 0.01279 -3.10991 D45 -1.10096 0.00005 0.00635 0.00360 0.00995 -1.09101 D46 -0.36726 -0.00005 -0.01200 -0.00495 -0.01694 -0.38420 D47 1.53590 -0.00015 -0.01376 -0.00520 -0.01897 1.51694 Item Value Threshold Converged? Maximum Force 0.001267 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.036154 0.001800 NO RMS Displacement 0.005998 0.001200 NO Predicted change in Energy=-8.950678D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.686528 1.399433 0.076512 2 6 0 -0.507908 0.676937 -0.026170 3 6 0 -0.481882 -0.731632 -0.041208 4 6 0 0.751347 -1.399853 0.027054 5 6 0 1.938715 -0.672019 0.130966 6 6 0 1.907762 0.726361 0.163102 7 1 0 0.666162 2.488500 0.086320 8 1 0 0.784428 -2.487323 0.007044 9 1 0 2.891910 -1.196078 0.188445 10 1 0 2.834625 1.290523 0.249691 11 6 0 -1.752222 -1.495910 -0.089752 12 1 0 -2.226750 -1.509059 0.917092 13 6 0 -1.827816 1.379764 -0.175330 14 1 0 -1.727069 2.449644 -0.447876 15 1 0 -2.455244 1.301486 0.733217 16 1 0 -1.599931 -2.562249 -0.337052 17 16 0 -2.949344 -0.803068 -1.299909 18 8 0 -4.242952 -0.981010 -0.637161 19 8 0 -2.527075 0.827765 -1.295350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399722 0.000000 3 C 2.433203 1.408889 0.000000 4 C 2.800474 2.429323 1.404290 0.000000 5 C 2.421126 2.798274 2.427444 1.396561 0.000000 6 C 1.397117 2.423578 2.806757 2.424169 1.399092 7 H 1.089301 2.161679 3.421040 3.889738 3.407384 8 H 3.888610 3.418154 2.165253 1.088157 2.154777 9 H 3.407773 3.887545 3.413345 2.156290 1.089276 10 H 2.157817 3.409562 3.895247 3.409947 2.160630 11 C 3.789216 2.504720 1.483322 2.508132 3.788209 12 H 4.201558 2.936450 2.137124 3.110170 4.320848 13 C 2.527001 1.502788 2.507493 3.797277 4.300045 14 H 2.683911 2.192414 3.440404 4.602905 4.849516 15 H 3.211166 2.181478 2.937254 4.251838 4.854308 16 H 4.592805 3.432417 2.165345 2.648064 4.039062 17 S 4.468234 3.126250 2.770885 3.976443 5.094870 18 O 5.520472 4.131906 3.816150 5.055653 6.236866 19 O 3.540629 2.389687 2.861365 4.178407 4.922094 6 7 8 9 10 6 C 0.000000 7 H 2.156989 0.000000 8 H 3.407933 4.977860 0.000000 9 H 2.159852 4.305868 2.478246 0.000000 10 H 1.088508 2.482755 4.305149 2.488014 0.000000 11 C 4.289279 4.664237 2.725227 4.662109 5.377601 12 H 4.760231 5.003958 3.294296 5.179727 5.822422 13 C 3.807363 2.741838 4.670273 5.389166 4.682623 14 H 4.068783 2.452433 5.557717 5.918713 4.758068 15 H 4.437524 3.401566 5.037647 5.926775 5.311933 16 H 4.834152 5.551980 2.410225 4.724321 5.903677 17 S 5.298211 5.082119 4.299523 6.040688 6.343397 18 O 6.433259 6.054777 5.287582 7.185690 7.485884 19 O 4.669598 3.855362 4.863342 5.971850 5.599029 11 12 13 14 15 11 C 0.000000 12 H 1.113142 0.000000 13 C 2.877941 3.114135 0.000000 14 H 3.961853 4.217125 1.108635 0.000000 15 H 2.999491 2.825806 1.106911 1.800968 0.000000 16 H 1.105183 1.753565 3.951905 5.014730 4.099450 17 S 1.837828 2.436321 2.699493 3.577716 2.967640 18 O 2.601637 2.599924 3.408728 4.258507 3.206809 19 O 2.730079 3.232002 1.431122 1.997176 2.084383 16 17 18 19 16 H 0.000000 17 S 2.417174 0.000000 18 O 3.094502 1.464349 0.000000 19 O 3.642819 1.684621 2.578587 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 2.068745 1.278074 0.083184 2 6 0 0.787784 0.735165 0.236850 3 6 0 0.602340 -0.660676 0.189878 4 6 0 1.708557 -1.496744 -0.032167 5 6 0 2.983754 -0.947635 -0.182953 6 6 0 3.166687 0.437944 -0.118408 7 1 0 2.211493 2.357427 0.117784 8 1 0 1.576079 -2.575768 -0.079525 9 1 0 3.838698 -1.601584 -0.350123 10 1 0 4.162720 0.862356 -0.230851 11 6 0 -0.746148 -1.237098 0.412500 12 1 0 -0.985629 -1.235436 1.499575 13 6 0 -0.414648 1.621660 0.400114 14 1 0 -0.219646 2.679592 0.132107 15 1 0 -0.832702 1.585227 1.424397 16 1 0 -0.810233 -2.300218 0.117378 17 16 0 -2.063651 -0.323389 -0.485796 18 8 0 -3.192746 -0.353050 0.446183 19 8 0 -1.415353 1.230359 -0.545182 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4215088 0.6897227 0.5677874 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 341.0610599701 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000401 -0.000031 -0.000080 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.788917585712E-01 A.U. after 14 cycles NFock= 13 Conv=0.81D-08 -V/T= 0.9977 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 0.000532396 -0.000226735 -0.000005954 2 6 -0.000395429 0.000279221 -0.000181462 3 6 -0.000076207 -0.000484437 0.000183056 4 6 0.000424250 0.000356954 0.000074872 5 6 -0.000228934 -0.000193211 -0.000030645 6 6 -0.000201632 0.000214959 0.000000432 7 1 -0.000038878 0.000043005 -0.000004499 8 1 -0.000063065 -0.000028072 0.000012395 9 1 0.000018011 0.000036202 0.000016815 10 1 0.000011490 -0.000043770 -0.000007221 11 6 0.000804000 -0.000111600 0.001145470 12 1 -0.000003046 -0.000145282 -0.000048185 13 6 0.000142830 0.000098430 0.000775130 14 1 0.000002990 0.000020964 -0.000341116 15 1 -0.000044090 -0.000205840 0.000041045 16 1 0.000020875 -0.000100999 -0.000405287 17 16 -0.000662545 0.001287123 -0.000700264 18 8 0.000196740 0.000317051 0.000042799 19 8 -0.000439756 -0.001113963 -0.000567381 ------------------------------------------------------------------- Cartesian Forces: Max 0.001287123 RMS 0.000393485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179790 RMS 0.000202537 Search for a local minimum. Step number 22 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 DE= -1.51D-05 DEPred=-8.95D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 2.4000D+00 1.4359D-01 Trust test= 1.69D+00 RLast= 4.79D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00365 0.01447 0.01555 0.01770 0.01896 Eigenvalues --- 0.01964 0.02004 0.02037 0.02178 0.02407 Eigenvalues --- 0.03404 0.05168 0.06266 0.07549 0.08816 Eigenvalues --- 0.09889 0.10606 0.12482 0.12610 0.13089 Eigenvalues --- 0.14965 0.15993 0.16000 0.16086 0.16125 Eigenvalues --- 0.19350 0.21597 0.22000 0.22968 0.23320 Eigenvalues --- 0.24717 0.28698 0.33385 0.34446 0.34644 Eigenvalues --- 0.34812 0.34964 0.35026 0.35063 0.35452 Eigenvalues --- 0.36339 0.37268 0.38583 0.43825 0.44759 Eigenvalues --- 0.52444 0.52994 0.57729 0.63329 0.77925 Eigenvalues --- 1.14750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.99830925D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.76670 -4.43785 1.06677 0.85640 -0.25203 Iteration 1 RMS(Cart)= 0.00897044 RMS(Int)= 0.00007666 Iteration 2 RMS(Cart)= 0.00008608 RMS(Int)= 0.00000916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64509 0.00024 -0.00002 0.00049 0.00047 2.64556 R2 2.64017 -0.00026 -0.00021 0.00004 -0.00018 2.63999 R3 2.05848 0.00004 -0.00005 0.00012 0.00007 2.05855 R4 2.66241 0.00021 0.00061 0.00008 0.00070 2.66311 R5 2.83986 0.00001 -0.00128 0.00006 -0.00121 2.83865 R6 2.65372 0.00006 0.00014 -0.00020 -0.00006 2.65367 R7 2.80307 -0.00010 0.00022 -0.00046 -0.00025 2.80282 R8 2.63912 -0.00025 -0.00015 0.00001 -0.00014 2.63898 R9 2.05632 0.00003 -0.00004 0.00003 -0.00001 2.05631 R10 2.64390 0.00000 -0.00062 0.00063 0.00001 2.64391 R11 2.05843 0.00000 0.00001 0.00003 0.00004 2.05847 R12 2.05698 -0.00001 -0.00004 0.00006 0.00001 2.05700 R13 2.10353 -0.00004 0.00073 -0.00030 0.00043 2.10397 R14 2.08849 0.00019 0.00006 -0.00012 -0.00006 2.08843 R15 3.47299 0.00116 0.00195 -0.00012 0.00183 3.47482 R16 2.09502 0.00010 0.00016 -0.00013 0.00002 2.09504 R17 2.09176 0.00007 0.00060 -0.00035 0.00025 2.09201 R18 2.70443 0.00044 0.00205 -0.00042 0.00163 2.70606 R19 2.76722 -0.00019 0.00190 -0.00035 0.00155 2.76876 R20 3.18347 -0.00118 -0.00189 -0.00014 -0.00203 3.18144 A1 2.09646 0.00009 0.00048 -0.00006 0.00042 2.09688 A2 2.09528 -0.00009 -0.00042 0.00007 -0.00035 2.09493 A3 2.09144 -0.00001 -0.00006 -0.00001 -0.00007 2.09137 A4 2.09563 -0.00015 -0.00039 0.00006 -0.00032 2.09531 A5 2.11223 0.00008 0.00003 -0.00008 -0.00005 2.11219 A6 2.07458 0.00007 0.00024 0.00002 0.00027 2.07485 A7 2.08454 -0.00008 -0.00039 -0.00001 -0.00039 2.08415 A8 2.09400 -0.00024 0.00050 0.00050 0.00099 2.09499 A9 2.10425 0.00032 -0.00012 -0.00050 -0.00061 2.10364 A10 2.09701 0.00010 0.00038 0.00013 0.00052 2.09753 A11 2.09595 -0.00011 -0.00020 -0.00020 -0.00040 2.09555 A12 2.09019 0.00002 -0.00018 0.00006 -0.00012 2.09007 A13 2.09878 0.00003 -0.00004 0.00000 -0.00004 2.09875 A14 2.09115 0.00003 0.00008 -0.00005 0.00003 2.09118 A15 2.09325 -0.00006 -0.00004 0.00005 0.00001 2.09326 A16 2.09373 0.00001 -0.00009 -0.00014 -0.00022 2.09351 A17 2.09387 0.00004 0.00009 0.00003 0.00012 2.09399 A18 2.09557 -0.00005 0.00000 0.00010 0.00010 2.09566 A19 1.91938 0.00004 -0.00077 -0.00006 -0.00083 1.91855 A20 1.96758 0.00011 0.00086 -0.00054 0.00035 1.96793 A21 1.96618 -0.00008 0.00198 0.00078 0.00274 1.96891 A22 1.82321 0.00005 -0.00094 0.00062 -0.00032 1.82289 A23 1.89902 -0.00001 -0.00205 -0.00007 -0.00211 1.89691 A24 1.88195 -0.00011 0.00059 -0.00075 -0.00016 1.88179 A25 1.97786 -0.00003 0.00186 -0.00027 0.00158 1.97945 A26 1.96417 -0.00003 0.00152 -0.00009 0.00143 1.96560 A27 1.90333 0.00014 -0.00228 -0.00035 -0.00263 1.90070 A28 1.89815 0.00019 -0.00114 0.00077 -0.00037 1.89778 A29 1.79695 -0.00027 -0.00063 -0.00019 -0.00082 1.79613 A30 1.91573 -0.00002 0.00048 0.00013 0.00060 1.91633 A31 1.80452 0.00000 -0.00117 -0.00057 -0.00174 1.80278 A32 1.77205 0.00014 -0.00028 0.00029 -0.00003 1.77202 A33 1.91542 -0.00023 -0.00312 -0.00007 -0.00317 1.91225 A34 2.09207 -0.00009 -0.00332 -0.00077 -0.00413 2.08794 D1 0.00105 0.00000 0.00101 -0.00082 0.00018 0.00123 D2 -3.09881 0.00003 0.00396 -0.00088 0.00307 -3.09574 D3 3.13969 0.00000 0.00027 0.00017 0.00044 3.14013 D4 0.03983 0.00002 0.00322 0.00011 0.00333 0.04316 D5 0.01343 0.00001 0.00047 0.00062 0.00109 0.01452 D6 -3.13434 0.00000 0.00048 0.00025 0.00073 -3.13361 D7 -3.12522 0.00002 0.00120 -0.00037 0.00084 -3.12438 D8 0.01020 0.00001 0.00122 -0.00074 0.00048 0.01068 D9 -0.01679 -0.00002 -0.00189 0.00034 -0.00155 -0.01834 D10 3.09455 0.00002 -0.00235 0.00039 -0.00195 3.09260 D11 3.08396 -0.00005 -0.00478 0.00039 -0.00438 3.07958 D12 -0.08788 -0.00001 -0.00523 0.00044 -0.00478 -0.09266 D13 0.25405 0.00012 0.00037 0.00055 0.00092 0.25497 D14 -1.90876 -0.00009 -0.00077 -0.00020 -0.00097 -1.90974 D15 2.24427 -0.00014 -0.00078 -0.00007 -0.00083 2.24344 D16 -2.84630 0.00015 0.00329 0.00049 0.00379 -2.84251 D17 1.27407 -0.00006 0.00215 -0.00026 0.00189 1.27596 D18 -0.85608 -0.00011 0.00214 -0.00012 0.00204 -0.85404 D19 0.01817 0.00003 0.00132 0.00035 0.00167 0.01984 D20 -3.13184 0.00001 0.00120 -0.00016 0.00103 -3.13080 D21 -3.09299 0.00000 0.00176 0.00028 0.00204 -3.09096 D22 0.04019 -0.00003 0.00164 -0.00023 0.00140 0.04159 D23 -1.35240 -0.00009 -0.00286 -0.00327 -0.00613 -1.35853 D24 2.90396 -0.00025 -0.00174 -0.00367 -0.00541 2.89855 D25 0.76917 -0.00012 -0.00469 -0.00287 -0.00756 0.76161 D26 1.75859 -0.00005 -0.00332 -0.00321 -0.00652 1.75207 D27 -0.26823 -0.00021 -0.00220 -0.00361 -0.00580 -0.27403 D28 -2.40302 -0.00009 -0.00515 -0.00281 -0.00795 -2.41097 D29 -0.00382 -0.00002 0.00014 -0.00054 -0.00041 -0.00422 D30 3.13639 -0.00002 -0.00014 -0.00019 -0.00032 3.13607 D31 -3.13702 0.00001 0.00026 -0.00003 0.00023 -3.13680 D32 0.00319 0.00000 -0.00001 0.00032 0.00031 0.00350 D33 -0.01208 -0.00001 -0.00104 0.00006 -0.00098 -0.01307 D34 3.13569 0.00001 -0.00105 0.00043 -0.00062 3.13507 D35 3.13089 0.00000 -0.00077 -0.00030 -0.00107 3.12983 D36 -0.00452 0.00001 -0.00078 0.00007 -0.00071 -0.00522 D37 -2.49245 0.00022 0.02013 0.00452 0.02466 -2.46779 D38 -0.50684 0.00002 0.01629 0.00437 0.02066 -0.48618 D39 -0.35936 0.00021 0.01901 0.00492 0.02392 -0.33543 D40 1.62625 0.00001 0.01517 0.00476 0.01993 1.64617 D41 1.60844 0.00021 0.01719 0.00523 0.02244 1.63088 D42 -2.68914 0.00002 0.01335 0.00507 0.01844 -2.67070 D43 1.06814 0.00012 0.01411 0.00263 0.01675 1.08489 D44 -3.10991 0.00001 0.01486 0.00204 0.01690 -3.09301 D45 -1.09101 0.00008 0.01342 0.00289 0.01632 -1.07469 D46 -0.38420 -0.00004 -0.02082 -0.00446 -0.02525 -0.40945 D47 1.51694 -0.00005 -0.02330 -0.00498 -0.02827 1.48866 Item Value Threshold Converged? Maximum Force 0.001180 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.055387 0.001800 NO RMS Displacement 0.008966 0.001200 NO Predicted change in Energy=-3.429602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.685290 1.399151 0.079294 2 6 0 -0.508819 0.676147 -0.026915 3 6 0 -0.481709 -0.732753 -0.043425 4 6 0 0.752209 -1.399616 0.025038 5 6 0 1.938838 -0.671240 0.132569 6 6 0 1.906823 0.727052 0.167706 7 1 0 0.664032 2.488223 0.090647 8 1 0 0.786181 -2.487012 0.002929 9 1 0 2.892333 -1.194753 0.190457 10 1 0 2.833035 1.291764 0.257699 11 6 0 -1.750584 -1.499131 -0.093167 12 1 0 -2.221626 -1.519011 0.915456 13 6 0 -1.827700 1.378270 -0.181914 14 1 0 -1.727851 2.447739 -0.456441 15 1 0 -2.460133 1.301118 0.723415 16 1 0 -1.597246 -2.563792 -0.346828 17 16 0 -2.957318 -0.802917 -1.293273 18 8 0 -4.242743 -0.959746 -0.607852 19 8 0 -2.519730 0.822720 -1.305762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399969 0.000000 3 C 2.433508 1.409257 0.000000 4 C 2.800092 2.429338 1.404260 0.000000 5 C 2.420896 2.798556 2.427716 1.396489 0.000000 6 C 1.397024 2.424004 2.807256 2.424088 1.399099 7 H 1.089339 2.161717 3.421312 3.889392 3.407212 8 H 3.888222 3.418112 2.164976 1.088152 2.154635 9 H 3.407599 3.887847 3.413547 2.156261 1.089297 10 H 2.157816 3.409983 3.895750 3.409911 2.160701 11 C 3.789890 2.505634 1.483191 2.507559 3.787902 12 H 4.202975 2.939471 2.136579 3.106573 4.317533 13 C 2.526616 1.502148 2.507447 3.796764 4.299558 14 H 2.685107 2.192959 3.440781 4.602679 4.849698 15 H 3.212194 2.182020 2.939190 4.254508 4.856979 16 H 4.593089 3.432815 2.165452 2.648308 4.039241 17 S 4.472319 3.128328 2.774109 3.981782 5.101246 18 O 5.506548 4.117744 3.809919 5.054066 6.232448 19 O 3.538757 2.387612 2.857712 4.173175 4.917269 6 7 8 9 10 6 C 0.000000 7 H 2.156894 0.000000 8 H 3.407814 4.977507 0.000000 9 H 2.159880 4.305764 2.478099 0.000000 10 H 1.088516 2.482740 4.305074 2.488132 0.000000 11 C 4.289589 4.665099 2.724027 4.661520 5.377896 12 H 4.758993 5.006521 3.288866 5.175263 5.820885 13 C 3.806965 2.741352 4.669791 5.388675 4.682221 14 H 4.069543 2.453985 5.557260 5.918811 4.758987 15 H 4.439445 3.401473 5.040594 5.929781 5.313625 16 H 4.834553 5.552262 2.410177 4.724327 5.904080 17 S 5.304256 5.085372 4.304660 6.047595 6.349913 18 O 6.423701 6.037617 5.291094 7.183442 7.475634 19 O 4.666329 3.854892 4.857576 5.966514 5.596115 11 12 13 14 15 11 C 0.000000 12 H 1.113372 0.000000 13 C 2.879802 3.123081 0.000000 14 H 3.963618 4.226230 1.108647 0.000000 15 H 3.001943 2.836704 1.107043 1.800844 0.000000 16 H 1.105151 1.753505 3.952235 5.014430 4.102136 17 S 1.838797 2.435676 2.696059 3.574722 2.956549 18 O 2.601287 2.591941 3.388241 4.237754 3.171982 19 O 2.730011 3.241354 1.431983 1.997274 2.085660 16 17 18 19 16 H 0.000000 17 S 2.417898 0.000000 18 O 3.104795 1.465167 0.000000 19 O 3.638542 1.683548 2.575468 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 2.066009 1.280007 0.089231 2 6 0 0.785142 0.734440 0.236366 3 6 0 0.602698 -0.662020 0.185196 4 6 0 1.711536 -1.494722 -0.036237 5 6 0 2.986251 -0.942883 -0.180309 6 6 0 3.166462 0.442785 -0.110112 7 1 0 2.206440 2.359579 0.127478 8 1 0 1.581284 -2.573820 -0.087762 9 1 0 3.842980 -1.594718 -0.346731 10 1 0 4.162191 0.869427 -0.216737 11 6 0 -0.744386 -1.243171 0.403105 12 1 0 -0.982921 -1.250842 1.490597 13 6 0 -0.419364 1.618214 0.393073 14 1 0 -0.226968 2.676700 0.125323 15 1 0 -0.844444 1.581461 1.414592 16 1 0 -0.806395 -2.304076 0.099801 17 16 0 -2.068449 -0.326027 -0.483956 18 8 0 -3.183163 -0.340396 0.466791 19 8 0 -1.412221 1.222497 -0.559933 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4232456 0.6898099 0.5682474 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 341.1190635478 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000285 -0.000072 -0.000391 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789173788298E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 0.9977 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 0.000311303 -0.000236240 0.000028194 2 6 0.000099680 -0.000008223 -0.000200052 3 6 -0.000075999 -0.000120584 0.000118515 4 6 0.000415944 0.000260819 0.000157004 5 6 -0.000181411 -0.000161386 -0.000039387 6 6 -0.000195110 0.000168463 -0.000017216 7 1 -0.000039637 0.000027721 -0.000011034 8 1 -0.000042811 -0.000048585 0.000005755 9 1 0.000005830 0.000041363 0.000021605 10 1 0.000001427 -0.000049757 -0.000014494 11 6 0.000454975 -0.000140511 0.001032327 12 1 0.000023492 -0.000118929 -0.000059202 13 6 -0.000202158 0.000314506 0.000482917 14 1 0.000122764 -0.000000254 -0.000265295 15 1 -0.000002117 -0.000216142 -0.000025229 16 1 0.000066601 -0.000043786 -0.000460664 17 16 -0.000869319 0.001016221 -0.000197320 18 8 0.000492059 0.000187417 -0.000270098 19 8 -0.000385513 -0.000872112 -0.000286325 ------------------------------------------------------------------- Cartesian Forces: Max 0.001032327 RMS 0.000320257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000878582 RMS 0.000163201 Search for a local minimum. Step number 23 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 22 23 DE= -2.56D-05 DEPred=-3.43D-06 R= 7.47D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-02 DXNew= 2.4000D+00 2.2377D-01 Trust test= 7.47D+00 RLast= 7.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00226 0.01448 0.01557 0.01774 0.01902 Eigenvalues --- 0.01966 0.02029 0.02037 0.02191 0.02414 Eigenvalues --- 0.03450 0.05277 0.06559 0.07906 0.08478 Eigenvalues --- 0.09695 0.10504 0.12162 0.12809 0.12882 Eigenvalues --- 0.14817 0.15993 0.16000 0.16020 0.16116 Eigenvalues --- 0.19037 0.21157 0.21999 0.22702 0.23311 Eigenvalues --- 0.24651 0.28429 0.29986 0.34279 0.34528 Eigenvalues --- 0.34815 0.34906 0.34968 0.35030 0.35505 Eigenvalues --- 0.36372 0.37035 0.38402 0.39738 0.43980 Eigenvalues --- 0.51997 0.52917 0.55520 0.59114 0.70526 Eigenvalues --- 1.15429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-5.03857241D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.44321 -1.91719 0.04728 0.78299 -0.35629 Iteration 1 RMS(Cart)= 0.01100272 RMS(Int)= 0.00010823 Iteration 2 RMS(Cart)= 0.00011900 RMS(Int)= 0.00003382 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64556 0.00004 0.00039 -0.00023 0.00016 2.64571 R2 2.63999 -0.00023 -0.00037 -0.00024 -0.00060 2.63939 R3 2.05855 0.00003 0.00022 -0.00006 0.00016 2.05871 R4 2.66311 0.00000 0.00120 -0.00067 0.00054 2.66365 R5 2.83865 0.00025 -0.00066 0.00029 -0.00035 2.83830 R6 2.65367 0.00014 -0.00020 0.00086 0.00066 2.65433 R7 2.80282 0.00002 -0.00028 0.00030 0.00002 2.80284 R8 2.63898 -0.00023 -0.00034 -0.00022 -0.00056 2.63843 R9 2.05631 0.00005 0.00016 0.00007 0.00023 2.05654 R10 2.64391 -0.00002 0.00053 -0.00071 -0.00017 2.64375 R11 2.05847 -0.00001 0.00007 -0.00010 -0.00003 2.05844 R12 2.05700 -0.00003 0.00002 -0.00012 -0.00010 2.05690 R13 2.10397 -0.00006 0.00023 -0.00007 0.00016 2.10413 R14 2.08843 0.00016 0.00017 0.00007 0.00024 2.08868 R15 3.47482 0.00087 0.00367 -0.00032 0.00334 3.47816 R16 2.09504 0.00008 0.00036 -0.00020 0.00015 2.09519 R17 2.09201 0.00000 0.00000 -0.00012 -0.00012 2.09189 R18 2.70606 0.00027 0.00186 0.00051 0.00236 2.70842 R19 2.76876 -0.00058 0.00107 -0.00021 0.00086 2.76962 R20 3.18144 -0.00088 -0.00282 -0.00044 -0.00328 3.17816 A1 2.09688 0.00008 0.00069 0.00017 0.00085 2.09773 A2 2.09493 -0.00008 -0.00068 -0.00018 -0.00086 2.09407 A3 2.09137 0.00000 0.00000 0.00001 0.00001 2.09138 A4 2.09531 -0.00007 -0.00048 0.00009 -0.00040 2.09491 A5 2.11219 0.00004 -0.00016 -0.00039 -0.00052 2.11167 A6 2.07485 0.00003 0.00055 0.00032 0.00083 2.07568 A7 2.08415 -0.00007 -0.00051 -0.00033 -0.00083 2.08332 A8 2.09499 -0.00013 0.00062 0.00103 0.00160 2.09658 A9 2.10364 0.00021 -0.00011 -0.00069 -0.00076 2.10288 A10 2.09753 0.00005 0.00078 0.00009 0.00086 2.09839 A11 2.09555 -0.00007 -0.00088 0.00008 -0.00080 2.09475 A12 2.09007 0.00002 0.00010 -0.00017 -0.00007 2.09001 A13 2.09875 0.00000 -0.00015 -0.00007 -0.00022 2.09853 A14 2.09118 0.00004 0.00013 0.00027 0.00040 2.09158 A15 2.09326 -0.00004 0.00002 -0.00020 -0.00018 2.09308 A16 2.09351 0.00001 -0.00035 0.00008 -0.00027 2.09324 A17 2.09399 0.00004 0.00026 0.00020 0.00045 2.09445 A18 2.09566 -0.00005 0.00009 -0.00027 -0.00018 2.09548 A19 1.91855 0.00006 -0.00085 0.00031 -0.00052 1.91803 A20 1.96793 0.00002 0.00066 -0.00093 -0.00022 1.96771 A21 1.96891 -0.00004 0.00291 0.00095 0.00375 1.97267 A22 1.82289 0.00010 0.00114 0.00055 0.00168 1.82457 A23 1.89691 -0.00001 -0.00208 -0.00029 -0.00234 1.89457 A24 1.88179 -0.00011 -0.00205 -0.00063 -0.00264 1.87915 A25 1.97945 -0.00010 0.00069 -0.00014 0.00057 1.98002 A26 1.96560 -0.00005 0.00114 -0.00006 0.00107 1.96667 A27 1.90070 0.00010 -0.00301 -0.00042 -0.00348 1.89722 A28 1.89778 0.00021 0.00224 0.00038 0.00261 1.90039 A29 1.79613 -0.00012 -0.00184 0.00068 -0.00113 1.79500 A30 1.91633 -0.00005 0.00051 -0.00041 0.00010 1.91643 A31 1.80278 0.00007 -0.00160 0.00005 -0.00153 1.80125 A32 1.77202 0.00008 0.00002 0.00037 0.00018 1.77220 A33 1.91225 -0.00007 -0.00249 0.00050 -0.00194 1.91031 A34 2.08794 0.00000 -0.00439 -0.00017 -0.00473 2.08321 D1 0.00123 0.00001 -0.00014 0.00020 0.00005 0.00129 D2 -3.09574 0.00002 0.00216 -0.00008 0.00208 -3.09366 D3 3.14013 -0.00001 0.00013 -0.00049 -0.00036 3.13977 D4 0.04316 0.00001 0.00242 -0.00076 0.00166 0.04482 D5 0.01452 0.00000 0.00090 -0.00085 0.00005 0.01458 D6 -3.13361 -0.00001 0.00055 -0.00038 0.00017 -3.13344 D7 -3.12438 0.00001 0.00063 -0.00016 0.00047 -3.12391 D8 0.01068 0.00001 0.00028 0.00030 0.00058 0.01126 D9 -0.01834 -0.00001 -0.00092 0.00080 -0.00011 -0.01846 D10 3.09260 0.00003 -0.00112 0.00114 0.00004 3.09264 D11 3.07958 -0.00003 -0.00318 0.00105 -0.00213 3.07745 D12 -0.09266 0.00002 -0.00338 0.00139 -0.00198 -0.09464 D13 0.25497 0.00009 0.00227 0.00026 0.00254 0.25752 D14 -1.90974 -0.00008 -0.00220 -0.00009 -0.00230 -1.91204 D15 2.24344 -0.00005 -0.00149 0.00076 -0.00069 2.24275 D16 -2.84251 0.00011 0.00457 0.00000 0.00458 -2.83794 D17 1.27596 -0.00006 0.00009 -0.00036 -0.00027 1.27569 D18 -0.85404 -0.00004 0.00081 0.00050 0.00134 -0.85270 D19 0.01984 0.00001 0.00124 -0.00114 0.00009 0.01993 D20 -3.13080 0.00001 0.00063 -0.00046 0.00017 -3.13063 D21 -3.09096 -0.00002 0.00143 -0.00152 -0.00011 -3.09106 D22 0.04159 -0.00003 0.00082 -0.00083 -0.00003 0.04156 D23 -1.35853 -0.00012 -0.00772 -0.00476 -0.01248 -1.37101 D24 2.89855 -0.00029 -0.00900 -0.00508 -0.01410 2.88445 D25 0.76161 -0.00013 -0.00902 -0.00426 -0.01330 0.74831 D26 1.75207 -0.00008 -0.00793 -0.00441 -0.01233 1.73974 D27 -0.27403 -0.00025 -0.00921 -0.00473 -0.01394 -0.28798 D28 -2.41097 -0.00009 -0.00923 -0.00391 -0.01314 -2.42412 D29 -0.00422 -0.00001 -0.00049 0.00050 0.00001 -0.00422 D30 3.13607 -0.00001 -0.00036 0.00011 -0.00026 3.13581 D31 -3.13680 0.00000 0.00013 -0.00019 -0.00007 -3.13687 D32 0.00350 -0.00001 0.00025 -0.00058 -0.00033 0.00316 D33 -0.01307 0.00000 -0.00059 0.00051 -0.00008 -0.01315 D34 3.13507 0.00001 -0.00024 0.00004 -0.00020 3.13487 D35 3.12983 0.00001 -0.00071 0.00090 0.00018 3.13001 D36 -0.00522 0.00001 -0.00036 0.00043 0.00007 -0.00516 D37 -2.46779 0.00005 0.02468 0.00457 0.02927 -2.43852 D38 -0.48618 0.00003 0.02148 0.00525 0.02674 -0.45944 D39 -0.33543 0.00008 0.02405 0.00539 0.02943 -0.30600 D40 1.64617 0.00006 0.02085 0.00607 0.02691 1.67308 D41 1.63088 0.00013 0.02332 0.00557 0.02892 1.65980 D42 -2.67070 0.00011 0.02013 0.00625 0.02640 -2.64431 D43 1.08489 0.00004 0.01766 0.00157 0.01919 1.10408 D44 -3.09301 -0.00009 0.01606 0.00158 0.01763 -3.07538 D45 -1.07469 0.00007 0.01790 0.00219 0.02009 -1.05460 D46 -0.40945 -0.00002 -0.02619 -0.00416 -0.03031 -0.43977 D47 1.48866 0.00007 -0.02879 -0.00377 -0.03258 1.45609 Item Value Threshold Converged? Maximum Force 0.000879 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.066437 0.001800 NO RMS Displacement 0.010990 0.001200 NO Predicted change in Energy=-1.060811D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683870 1.398490 0.081020 2 6 0 -0.509838 0.675119 -0.028254 3 6 0 -0.481683 -0.734040 -0.045348 4 6 0 0.753415 -1.399198 0.025540 5 6 0 1.939059 -0.670226 0.136036 6 6 0 1.905705 0.727928 0.171848 7 1 0 0.661337 2.487622 0.092440 8 1 0 0.788259 -2.486676 0.002845 9 1 0 2.892954 -1.192739 0.195989 10 1 0 2.831251 1.293225 0.264351 11 6 0 -1.748678 -1.503325 -0.098356 12 1 0 -2.215076 -1.535359 0.912205 13 6 0 -1.827785 1.377438 -0.188447 14 1 0 -1.727308 2.446036 -0.466437 15 1 0 -2.465013 1.300238 0.713433 16 1 0 -1.593415 -2.564393 -0.366072 17 16 0 -2.968425 -0.800739 -1.284215 18 8 0 -4.242690 -0.935008 -0.572695 19 8 0 -2.512655 0.817821 -1.316250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400052 0.000000 3 C 2.433550 1.409544 0.000000 4 C 2.799102 2.429299 1.404609 0.000000 5 C 2.420353 2.798935 2.428366 1.396195 0.000000 6 C 1.396705 2.424393 2.807872 2.423601 1.399010 7 H 1.089425 2.161338 3.421196 3.888485 3.406828 8 H 3.887354 3.418036 2.164903 1.088273 2.154431 9 H 3.407013 3.888210 3.414209 2.156225 1.089280 10 H 2.157762 3.410359 3.896312 3.409336 2.160465 11 C 3.790778 2.507042 1.483201 2.507322 3.787928 12 H 4.207401 2.945931 2.136275 3.101073 4.313667 13 C 2.526157 1.501964 2.508148 3.797116 4.299689 14 H 2.685301 2.193258 3.441189 4.602374 4.849361 15 H 3.213264 2.182563 2.940686 4.256575 4.859214 16 H 4.592424 3.432594 2.165411 2.649273 4.039597 17 S 4.476576 3.130534 2.779051 3.990702 5.110532 18 O 5.490314 4.101598 3.803112 5.053160 6.227875 19 O 3.536568 2.385492 2.854525 4.169267 4.913367 6 7 8 9 10 6 C 0.000000 7 H 2.156683 0.000000 8 H 3.407481 4.976723 0.000000 9 H 2.159677 4.305333 2.478169 0.000000 10 H 1.088463 2.482874 4.304632 2.487668 0.000000 11 C 4.290223 4.666072 2.722732 4.661315 5.378475 12 H 4.759352 5.012997 3.279017 5.169364 5.821169 13 C 3.806655 2.739915 4.670295 5.388783 4.681745 14 H 4.069163 2.453507 5.556973 5.918303 4.758517 15 H 4.441174 3.401408 5.042760 5.932158 5.315274 16 H 4.834519 5.551305 2.411329 4.724918 5.903923 17 S 5.311693 5.087599 4.314114 6.058089 6.357592 18 O 6.412680 6.017165 5.296165 7.181554 7.463666 19 O 4.663092 3.853163 4.853426 5.962368 5.592999 11 12 13 14 15 11 C 0.000000 12 H 1.113457 0.000000 13 C 2.883257 3.137804 0.000000 14 H 3.966534 4.241471 1.108727 0.000000 15 H 3.005346 2.853522 1.106980 1.802541 0.000000 16 H 1.105280 1.754812 3.952785 5.013222 4.106140 17 S 1.840563 2.435459 2.691881 3.570809 2.942469 18 O 2.601553 2.583906 3.365534 4.215435 3.132185 19 O 2.730320 3.254538 1.433234 1.997507 2.086770 16 17 18 19 16 H 0.000000 17 S 2.417461 0.000000 18 O 3.117090 1.465620 0.000000 19 O 3.631420 1.681811 2.572606 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 2.062282 1.282133 0.095217 2 6 0 0.781977 0.733167 0.235223 3 6 0 0.603549 -0.663929 0.179533 4 6 0 1.716585 -1.492278 -0.039361 5 6 0 2.990165 -0.936750 -0.176265 6 6 0 3.166022 0.449145 -0.101434 7 1 0 2.199056 2.362142 0.136681 8 1 0 1.589513 -2.571700 -0.094497 9 1 0 3.849649 -1.585488 -0.340452 10 1 0 4.161019 0.878748 -0.202301 11 6 0 -0.742024 -1.251494 0.389504 12 1 0 -0.979704 -1.275035 1.477043 13 6 0 -0.424983 1.614278 0.386184 14 1 0 -0.234598 2.673058 0.117832 15 1 0 -0.857544 1.574946 1.404393 16 1 0 -0.801709 -2.307750 0.069498 17 16 0 -2.074787 -0.327847 -0.481297 18 8 0 -3.171867 -0.327515 0.490534 19 8 0 -1.409448 1.213891 -0.575417 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4251397 0.6897312 0.5685961 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 341.1709505839 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000072 -0.000111 -0.000546 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789385305234E-01 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9977 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 0.000119831 0.000032606 0.000003610 2 6 0.000223227 -0.000357492 -0.000144647 3 6 0.000008792 0.000159562 0.000045472 4 6 0.000043583 0.000064204 0.000127634 5 6 -0.000087097 -0.000207811 -0.000001676 6 6 -0.000065725 0.000192842 0.000020401 7 1 -0.000008048 0.000023498 0.000007595 8 1 -0.000028299 -0.000009822 0.000008899 9 1 0.000005384 0.000007993 0.000008148 10 1 0.000013170 -0.000005725 -0.000019762 11 6 0.000073871 -0.000120269 0.000673038 12 1 0.000076596 -0.000125902 -0.000081663 13 6 -0.000226133 0.000237725 -0.000136256 14 1 0.000126343 -0.000059498 -0.000056329 15 1 0.000029312 -0.000073727 -0.000047057 16 1 0.000127951 0.000051231 -0.000346557 17 16 -0.000665502 0.000554767 0.000199283 18 8 0.000534472 0.000054063 -0.000407164 19 8 -0.000301729 -0.000418243 0.000147031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673038 RMS 0.000217204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000667311 RMS 0.000114048 Search for a local minimum. Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 DE= -2.12D-05 DEPred=-1.06D-05 R= 1.99D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-02 DXNew= 2.4000D+00 2.8427D-01 Trust test= 1.99D+00 RLast= 9.48D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00193 0.01392 0.01561 0.01754 0.01854 Eigenvalues --- 0.01966 0.02037 0.02058 0.02178 0.02427 Eigenvalues --- 0.03674 0.05402 0.06363 0.07833 0.08509 Eigenvalues --- 0.08947 0.10473 0.11967 0.12792 0.13450 Eigenvalues --- 0.14786 0.15878 0.16000 0.16002 0.16108 Eigenvalues --- 0.18748 0.20826 0.22000 0.22800 0.23245 Eigenvalues --- 0.24611 0.25599 0.29827 0.34283 0.34723 Eigenvalues --- 0.34833 0.34900 0.34967 0.35034 0.35571 Eigenvalues --- 0.36327 0.37294 0.38073 0.40220 0.44119 Eigenvalues --- 0.51595 0.52837 0.53923 0.58327 0.69648 Eigenvalues --- 1.12917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.58024609D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.63709 -0.61208 -1.00276 1.42695 -0.44921 Iteration 1 RMS(Cart)= 0.00607922 RMS(Int)= 0.00002626 Iteration 2 RMS(Cart)= 0.00002991 RMS(Int)= 0.00000869 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64571 0.00009 0.00030 0.00028 0.00059 2.64630 R2 2.63939 -0.00007 -0.00041 -0.00012 -0.00053 2.63886 R3 2.05871 0.00002 0.00020 -0.00002 0.00018 2.05890 R4 2.66365 -0.00017 0.00012 -0.00018 -0.00006 2.66360 R5 2.83830 0.00025 0.00045 -0.00008 0.00037 2.83867 R6 2.65433 -0.00005 0.00036 -0.00017 0.00019 2.65451 R7 2.80284 0.00001 -0.00012 0.00005 -0.00007 2.80277 R8 2.63843 -0.00008 -0.00040 -0.00015 -0.00055 2.63787 R9 2.05654 0.00001 0.00023 -0.00010 0.00013 2.05667 R10 2.64375 0.00016 -0.00009 0.00071 0.00061 2.64436 R11 2.05844 0.00000 -0.00005 0.00005 0.00000 2.05845 R12 2.05690 0.00001 -0.00008 0.00008 -0.00001 2.05689 R13 2.10413 -0.00010 -0.00032 -0.00018 -0.00050 2.10363 R14 2.08868 0.00005 0.00026 0.00004 0.00030 2.08898 R15 3.47816 0.00040 0.00228 0.00025 0.00254 3.48069 R16 2.09519 -0.00003 0.00018 -0.00021 -0.00002 2.09517 R17 2.09189 -0.00005 -0.00038 0.00017 -0.00020 2.09169 R18 2.70842 -0.00006 0.00076 -0.00005 0.00071 2.70913 R19 2.76962 -0.00067 -0.00041 -0.00001 -0.00042 2.76920 R20 3.17816 -0.00044 -0.00157 -0.00019 -0.00175 3.17642 A1 2.09773 -0.00004 0.00050 -0.00018 0.00032 2.09805 A2 2.09407 0.00001 -0.00050 0.00005 -0.00045 2.09362 A3 2.09138 0.00003 0.00000 0.00013 0.00013 2.09151 A4 2.09491 0.00005 -0.00026 0.00024 -0.00002 2.09489 A5 2.11167 -0.00001 -0.00029 -0.00052 -0.00082 2.11085 A6 2.07568 -0.00004 0.00055 0.00030 0.00087 2.07655 A7 2.08332 0.00002 -0.00047 -0.00001 -0.00048 2.08284 A8 2.09658 0.00004 0.00054 0.00110 0.00164 2.09823 A9 2.10288 -0.00006 -0.00006 -0.00108 -0.00114 2.10174 A10 2.09839 0.00001 0.00057 0.00003 0.00060 2.09899 A11 2.09475 -0.00003 -0.00066 -0.00012 -0.00078 2.09397 A12 2.09001 0.00003 0.00009 0.00009 0.00018 2.09018 A13 2.09853 0.00000 -0.00014 0.00003 -0.00010 2.09842 A14 2.09158 0.00001 0.00035 -0.00005 0.00030 2.09187 A15 2.09308 -0.00001 -0.00021 0.00002 -0.00019 2.09289 A16 2.09324 -0.00003 -0.00019 -0.00010 -0.00029 2.09295 A17 2.09445 0.00003 0.00040 0.00001 0.00041 2.09486 A18 2.09548 0.00000 -0.00022 0.00009 -0.00012 2.09536 A19 1.91803 0.00006 0.00004 0.00051 0.00055 1.91858 A20 1.96771 -0.00008 -0.00025 -0.00088 -0.00113 1.96659 A21 1.97267 -0.00004 0.00145 0.00046 0.00191 1.97458 A22 1.82457 0.00008 0.00202 0.00018 0.00220 1.82676 A23 1.89457 0.00001 -0.00055 -0.00006 -0.00061 1.89396 A24 1.87915 -0.00002 -0.00272 -0.00022 -0.00295 1.87620 A25 1.98002 -0.00009 -0.00067 0.00024 -0.00044 1.97958 A26 1.96667 -0.00006 -0.00009 -0.00021 -0.00030 1.96636 A27 1.89722 0.00008 -0.00122 0.00044 -0.00075 1.89647 A28 1.90039 0.00010 0.00315 -0.00075 0.00241 1.90280 A29 1.79500 0.00003 -0.00109 0.00066 -0.00045 1.79455 A30 1.91643 -0.00006 -0.00020 -0.00032 -0.00053 1.91591 A31 1.80125 0.00008 -0.00038 0.00015 -0.00023 1.80103 A32 1.77220 0.00001 0.00024 0.00064 0.00092 1.77312 A33 1.91031 0.00007 0.00013 -0.00046 -0.00034 1.90997 A34 2.08321 0.00009 -0.00169 0.00012 -0.00151 2.08170 D1 0.00129 -0.00001 -0.00060 -0.00066 -0.00126 0.00003 D2 -3.09366 0.00000 -0.00088 -0.00119 -0.00208 -3.09574 D3 3.13977 0.00000 -0.00040 -0.00025 -0.00066 3.13911 D4 0.04482 0.00000 -0.00069 -0.00079 -0.00148 0.04334 D5 0.01458 0.00000 -0.00016 0.00011 -0.00005 0.01453 D6 -3.13344 -0.00001 -0.00005 -0.00004 -0.00010 -3.13354 D7 -3.12391 0.00000 -0.00035 -0.00029 -0.00065 -3.12456 D8 0.01126 -0.00001 -0.00025 -0.00045 -0.00070 0.01056 D9 -0.01846 0.00000 0.00099 0.00068 0.00167 -0.01679 D10 3.09264 0.00003 0.00141 0.00115 0.00255 3.09520 D11 3.07745 -0.00001 0.00124 0.00119 0.00243 3.07988 D12 -0.09464 0.00002 0.00166 0.00165 0.00332 -0.09132 D13 0.25752 0.00001 0.00194 -0.00007 0.00186 0.25938 D14 -1.91204 -0.00001 -0.00171 0.00091 -0.00079 -1.91283 D15 2.24275 0.00005 -0.00054 0.00114 0.00060 2.24335 D16 -2.83794 0.00001 0.00168 -0.00060 0.00107 -2.83686 D17 1.27569 -0.00001 -0.00197 0.00039 -0.00158 1.27411 D18 -0.85270 0.00005 -0.00080 0.00061 -0.00019 -0.85289 D19 0.01993 0.00001 -0.00061 -0.00017 -0.00079 0.01914 D20 -3.13063 0.00000 -0.00066 -0.00037 -0.00103 -3.13167 D21 -3.09106 -0.00002 -0.00104 -0.00068 -0.00172 -3.09278 D22 0.04156 -0.00003 -0.00110 -0.00087 -0.00197 0.03960 D23 -1.37101 -0.00015 -0.00691 -0.00457 -0.01148 -1.38249 D24 2.88445 -0.00023 -0.00929 -0.00459 -0.01388 2.87057 D25 0.74831 -0.00012 -0.00660 -0.00397 -0.01056 0.73776 D26 1.73974 -0.00012 -0.00649 -0.00408 -0.01057 1.72917 D27 -0.28798 -0.00020 -0.00887 -0.00410 -0.01297 -0.30095 D28 -2.42412 -0.00009 -0.00618 -0.00348 -0.00965 -2.43377 D29 -0.00422 -0.00001 -0.00014 -0.00037 -0.00051 -0.00473 D30 3.13581 -0.00001 -0.00026 -0.00004 -0.00030 3.13551 D31 -3.13687 -0.00001 -0.00009 -0.00018 -0.00026 -3.13713 D32 0.00316 0.00000 -0.00020 0.00015 -0.00005 0.00312 D33 -0.01315 0.00001 0.00053 0.00040 0.00094 -0.01221 D34 3.13487 0.00001 0.00042 0.00056 0.00098 3.13586 D35 3.13001 0.00000 0.00064 0.00008 0.00072 3.13073 D36 -0.00516 0.00001 0.00054 0.00023 0.00077 -0.00439 D37 -2.43852 -0.00007 0.00935 0.00378 0.01313 -2.42539 D38 -0.45944 0.00003 0.00945 0.00355 0.01301 -0.44643 D39 -0.30600 -0.00001 0.00997 0.00470 0.01466 -0.29134 D40 1.67308 0.00009 0.01007 0.00447 0.01454 1.68762 D41 1.65980 0.00007 0.01069 0.00477 0.01546 1.67525 D42 -2.64431 0.00017 0.01079 0.00454 0.01533 -2.62897 D43 1.10408 -0.00008 0.00596 -0.00058 0.00539 1.10947 D44 -3.07538 -0.00012 0.00404 0.00025 0.00430 -3.07108 D45 -1.05460 -0.00002 0.00701 -0.00041 0.00660 -1.04800 D46 -0.43977 0.00006 -0.00970 -0.00141 -0.01111 -0.45088 D47 1.45609 0.00017 -0.00996 -0.00111 -0.01108 1.44501 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.030508 0.001800 NO RMS Displacement 0.006078 0.001200 NO Predicted change in Energy=-3.668332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683667 1.398456 0.079235 2 6 0 -0.510206 0.674751 -0.030009 3 6 0 -0.481923 -0.734390 -0.045868 4 6 0 0.753465 -1.398863 0.028264 5 6 0 1.938731 -0.669987 0.139729 6 6 0 1.905343 0.728560 0.172745 7 1 0 0.660618 2.487689 0.089044 8 1 0 0.788035 -2.486459 0.007494 9 1 0 2.892604 -1.192220 0.202459 10 1 0 2.830860 1.293918 0.265109 11 6 0 -1.747412 -1.505852 -0.102069 12 1 0 -2.211142 -1.548216 0.909049 13 6 0 -1.827833 1.378048 -0.190376 14 1 0 -1.726148 2.446021 -0.470267 15 1 0 -2.465207 1.300497 0.711237 16 1 0 -1.589699 -2.563518 -0.382179 17 16 0 -2.974663 -0.798252 -1.279255 18 8 0 -4.243091 -0.925417 -0.556551 19 8 0 -2.512717 0.817444 -1.318159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400362 0.000000 3 C 2.433780 1.409515 0.000000 4 C 2.798654 2.429020 1.404708 0.000000 5 C 2.420186 2.799004 2.428613 1.395902 0.000000 6 C 1.396422 2.424640 2.808390 2.423557 1.399335 7 H 1.089521 2.161422 3.421315 3.888136 3.406913 8 H 3.886979 3.417614 2.164576 1.088344 2.154335 9 H 3.406786 3.888282 3.414485 2.156145 1.089283 10 H 2.157757 3.410745 3.896829 3.409213 2.160679 11 C 3.791836 2.508167 1.483163 2.506555 3.787451 12 H 4.213240 2.952389 2.136440 3.096285 4.310984 13 C 2.526012 1.502160 2.508934 3.797649 4.300049 14 H 2.684503 2.193112 3.441399 4.602190 4.849014 15 H 3.213166 2.182438 2.940645 4.255920 4.858405 16 H 4.591115 3.431577 2.164713 2.648641 4.038275 17 S 4.478214 3.131119 2.781919 3.996158 5.115800 18 O 5.484301 4.095390 3.800483 5.052894 6.226153 19 O 3.536545 2.385318 2.855002 4.170469 4.914598 6 7 8 9 10 6 C 0.000000 7 H 2.156590 0.000000 8 H 3.407643 4.976448 0.000000 9 H 2.159853 4.305387 2.478362 0.000000 10 H 1.088459 2.483151 4.304736 2.487693 0.000000 11 C 4.290773 4.667280 2.720677 4.660563 5.379043 12 H 4.761438 5.020751 3.269276 5.164710 5.823587 13 C 3.806611 2.738935 4.670796 5.389167 4.681663 14 H 4.068275 2.451778 5.556864 5.917959 4.757567 15 H 4.440585 3.401078 5.041813 5.931158 5.314829 16 H 4.833325 5.549835 2.410685 4.723696 5.902553 17 S 5.315441 5.087722 4.320146 6.064282 6.361316 18 O 6.408647 6.009363 5.297852 7.180907 7.459314 19 O 4.663683 3.852271 4.854698 5.963935 5.593530 11 12 13 14 15 11 C 0.000000 12 H 1.113194 0.000000 13 C 2.886372 3.149394 0.000000 14 H 3.969046 4.253430 1.108714 0.000000 15 H 3.008703 2.866853 1.106872 1.803992 0.000000 16 H 1.105438 1.756218 3.953409 5.012172 4.110072 17 S 1.841904 2.435998 2.690197 3.569112 2.937066 18 O 2.602283 2.581604 3.357604 4.208211 3.118149 19 O 2.731716 3.263089 1.433610 1.997467 2.086635 16 17 18 19 16 H 0.000000 17 S 2.416410 0.000000 18 O 3.123183 1.465396 0.000000 19 O 3.627523 1.680887 2.571343 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 2.060682 1.283267 0.095810 2 6 0 0.780643 0.732326 0.233574 3 6 0 0.604233 -0.664943 0.176559 4 6 0 1.719508 -1.491222 -0.039379 5 6 0 2.992441 -0.934139 -0.172956 6 6 0 3.166084 0.452374 -0.098352 7 1 0 2.195370 2.363616 0.137754 8 1 0 1.593839 -2.570879 -0.094504 9 1 0 3.853442 -1.581516 -0.334563 10 1 0 4.160659 0.883330 -0.197556 11 6 0 -0.740443 -1.256539 0.380598 12 1 0 -0.978046 -1.292754 1.467536 13 6 0 -0.427057 1.612768 0.384468 14 1 0 -0.236898 2.671530 0.115938 15 1 0 -0.860925 1.570954 1.401904 16 1 0 -0.798400 -2.308603 0.046240 17 16 0 -2.077978 -0.327466 -0.479888 18 8 0 -3.167065 -0.324340 0.500554 19 8 0 -1.410178 1.211894 -0.578864 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254477 0.6895667 0.5684967 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 341.1712763701 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000301 -0.000093 -0.000295 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789497300270E-01 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 0.9977 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 -0.000098728 0.000069799 0.000047972 2 6 0.000225182 -0.000358195 -0.000077833 3 6 -0.000065515 0.000441271 -0.000022460 4 6 0.000014990 -0.000117180 0.000132209 5 6 0.000015228 0.000031063 -0.000001197 6 6 0.000001445 -0.000047309 -0.000001168 7 1 0.000002944 -0.000016165 0.000000029 8 1 0.000017055 -0.000004597 -0.000000624 9 1 -0.000003632 0.000008344 0.000004726 10 1 -0.000002177 -0.000007944 -0.000009857 11 6 -0.000191016 -0.000028960 0.000228204 12 1 0.000078472 -0.000129865 -0.000047275 13 6 -0.000033418 0.000043512 -0.000400354 14 1 0.000064455 -0.000055359 0.000062828 15 1 0.000025653 0.000063851 -0.000006366 16 1 0.000115570 0.000067705 -0.000177002 17 16 -0.000268848 0.000284186 0.000289474 18 8 0.000307925 -0.000017871 -0.000284624 19 8 -0.000205587 -0.000226282 0.000263321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000441271 RMS 0.000154249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405356 RMS 0.000079753 Search for a local minimum. Step number 25 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 22 23 24 25 DE= -1.12D-05 DEPred=-3.67D-06 R= 3.05D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 2.4000D+00 1.4980D-01 Trust test= 3.05D+00 RLast= 4.99D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00163 0.01055 0.01561 0.01635 0.01809 Eigenvalues --- 0.01971 0.02035 0.02053 0.02148 0.02419 Eigenvalues --- 0.03422 0.05417 0.05706 0.07343 0.08140 Eigenvalues --- 0.09237 0.10445 0.12158 0.12763 0.13023 Eigenvalues --- 0.14712 0.15954 0.16000 0.16034 0.16109 Eigenvalues --- 0.18976 0.21047 0.22003 0.22103 0.23035 Eigenvalues --- 0.24642 0.26509 0.29847 0.34697 0.34781 Eigenvalues --- 0.34852 0.34965 0.35031 0.35214 0.35436 Eigenvalues --- 0.36353 0.37450 0.37940 0.40743 0.44306 Eigenvalues --- 0.51944 0.52819 0.54182 0.58026 0.68589 Eigenvalues --- 1.07167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.91778572D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.84308 -1.77810 -1.22120 2.02160 -0.86537 Iteration 1 RMS(Cart)= 0.00887523 RMS(Int)= 0.00005321 Iteration 2 RMS(Cart)= 0.00006202 RMS(Int)= 0.00001453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64630 -0.00006 0.00031 0.00016 0.00047 2.64677 R2 2.63886 0.00002 -0.00054 0.00000 -0.00054 2.63832 R3 2.05890 -0.00002 0.00009 -0.00007 0.00002 2.05892 R4 2.66360 -0.00029 -0.00086 -0.00041 -0.00129 2.66230 R5 2.83867 0.00009 0.00126 -0.00053 0.00072 2.83939 R6 2.65451 0.00009 0.00047 0.00075 0.00121 2.65573 R7 2.80277 0.00006 0.00030 -0.00006 0.00023 2.80301 R8 2.63787 0.00001 -0.00060 0.00001 -0.00059 2.63728 R9 2.05667 0.00001 0.00009 0.00003 0.00012 2.05680 R10 2.64436 -0.00003 0.00087 -0.00063 0.00024 2.64460 R11 2.05845 -0.00001 -0.00003 -0.00002 -0.00005 2.05840 R12 2.05689 -0.00001 -0.00001 -0.00005 -0.00007 2.05682 R13 2.10363 -0.00007 -0.00075 -0.00019 -0.00093 2.10270 R14 2.08898 0.00000 0.00026 0.00014 0.00040 2.08937 R15 3.48069 0.00005 0.00163 -0.00026 0.00138 3.48207 R16 2.09517 -0.00006 -0.00038 -0.00007 -0.00045 2.09472 R17 2.09169 -0.00002 -0.00035 0.00019 -0.00017 2.09152 R18 2.70913 -0.00015 -0.00003 -0.00070 -0.00071 2.70842 R19 2.76920 -0.00041 -0.00121 -0.00004 -0.00125 2.76795 R20 3.17642 -0.00023 -0.00176 0.00032 -0.00141 3.17500 A1 2.09805 -0.00004 -0.00002 0.00017 0.00015 2.09821 A2 2.09362 0.00002 -0.00021 -0.00009 -0.00031 2.09331 A3 2.09151 0.00002 0.00023 -0.00008 0.00015 2.09167 A4 2.09489 0.00008 0.00050 -0.00013 0.00037 2.09526 A5 2.11085 -0.00004 -0.00145 -0.00027 -0.00173 2.10912 A6 2.07655 -0.00004 0.00105 0.00043 0.00147 2.07802 A7 2.08284 0.00002 -0.00047 -0.00011 -0.00058 2.08226 A8 2.09823 0.00008 0.00295 0.00032 0.00327 2.10150 A9 2.10174 -0.00010 -0.00245 -0.00022 -0.00267 2.09907 A10 2.09899 -0.00005 0.00038 0.00002 0.00040 2.09939 A11 2.09397 0.00004 -0.00051 0.00017 -0.00034 2.09363 A12 2.09018 0.00001 0.00014 -0.00019 -0.00005 2.09013 A13 2.09842 -0.00002 -0.00010 -0.00003 -0.00014 2.09829 A14 2.09187 0.00001 0.00029 0.00014 0.00043 2.09230 A15 2.09289 0.00000 -0.00018 -0.00011 -0.00029 2.09259 A16 2.09295 0.00000 -0.00023 0.00008 -0.00015 2.09280 A17 2.09486 0.00000 0.00037 0.00008 0.00045 2.09531 A18 2.09536 -0.00001 -0.00014 -0.00016 -0.00029 2.09506 A19 1.91858 0.00003 0.00119 -0.00032 0.00087 1.91945 A20 1.96659 -0.00010 -0.00267 -0.00041 -0.00310 1.96348 A21 1.97458 -0.00001 0.00209 0.00072 0.00281 1.97739 A22 1.82676 0.00003 0.00280 -0.00025 0.00256 1.82932 A23 1.89396 0.00002 -0.00029 0.00067 0.00036 1.89432 A24 1.87620 0.00003 -0.00305 -0.00045 -0.00349 1.87271 A25 1.97958 -0.00004 -0.00122 0.00031 -0.00091 1.97867 A26 1.96636 -0.00004 -0.00106 -0.00032 -0.00138 1.96498 A27 1.89647 0.00007 -0.00006 0.00104 0.00102 1.89749 A28 1.90280 -0.00001 0.00201 -0.00077 0.00124 1.90404 A29 1.79455 0.00008 0.00148 -0.00056 0.00091 1.79547 A30 1.91591 -0.00004 -0.00101 0.00032 -0.00070 1.91521 A31 1.80103 0.00005 0.00045 -0.00004 0.00041 1.80144 A32 1.77312 -0.00003 0.00129 0.00041 0.00178 1.77490 A33 1.90997 0.00011 0.00178 -0.00056 0.00119 1.91116 A34 2.08170 0.00011 0.00016 -0.00024 0.00000 2.08169 D1 0.00003 0.00000 -0.00155 0.00008 -0.00147 -0.00144 D2 -3.09574 0.00000 -0.00376 -0.00078 -0.00454 -3.10028 D3 3.13911 0.00000 -0.00115 0.00011 -0.00104 3.13807 D4 0.04334 0.00000 -0.00336 -0.00075 -0.00411 0.03923 D5 0.01453 0.00000 -0.00084 -0.00008 -0.00091 0.01362 D6 -3.13354 0.00000 -0.00066 0.00006 -0.00060 -3.13414 D7 -3.12456 0.00000 -0.00124 -0.00011 -0.00134 -3.12590 D8 0.01056 0.00000 -0.00106 0.00003 -0.00103 0.00953 D9 -0.01679 0.00000 0.00300 0.00008 0.00307 -0.01371 D10 3.09520 0.00002 0.00420 -0.00036 0.00383 3.09903 D11 3.07988 0.00000 0.00510 0.00091 0.00600 3.08588 D12 -0.09132 0.00002 0.00629 0.00047 0.00676 -0.08456 D13 0.25938 -0.00002 0.00177 0.00175 0.00351 0.26289 D14 -1.91283 0.00006 0.00086 0.00281 0.00368 -1.90915 D15 2.24335 0.00010 0.00287 0.00189 0.00476 2.24811 D16 -2.83686 -0.00003 -0.00041 0.00091 0.00050 -2.83636 D17 1.27411 0.00006 -0.00131 0.00197 0.00067 1.27478 D18 -0.85289 0.00009 0.00070 0.00105 0.00175 -0.85114 D19 0.01914 0.00000 -0.00208 -0.00024 -0.00231 0.01683 D20 -3.13167 0.00000 -0.00179 -0.00004 -0.00182 -3.13349 D21 -3.09278 -0.00002 -0.00337 0.00019 -0.00317 -3.09596 D22 0.03960 -0.00001 -0.00308 0.00039 -0.00269 0.03691 D23 -1.38249 -0.00013 -0.01574 -0.00374 -0.01949 -1.40199 D24 2.87057 -0.00013 -0.01835 -0.00297 -0.02133 2.84924 D25 0.73776 -0.00009 -0.01383 -0.00262 -0.01646 0.72130 D26 1.72917 -0.00011 -0.01449 -0.00419 -0.01869 1.71048 D27 -0.30095 -0.00011 -0.01711 -0.00342 -0.02053 -0.32148 D28 -2.43377 -0.00007 -0.01258 -0.00306 -0.01565 -2.44942 D29 -0.00473 0.00000 -0.00030 0.00024 -0.00006 -0.00479 D30 3.13551 0.00000 -0.00004 0.00003 -0.00002 3.13550 D31 -3.13713 -0.00001 -0.00059 0.00004 -0.00054 -3.13767 D32 0.00312 0.00000 -0.00033 -0.00017 -0.00050 0.00261 D33 -0.01221 0.00000 0.00177 -0.00008 0.00169 -0.01053 D34 3.13586 0.00001 0.00159 -0.00022 0.00137 3.13723 D35 3.13073 0.00000 0.00151 0.00013 0.00164 3.13237 D36 -0.00439 0.00000 0.00133 -0.00001 0.00133 -0.00306 D37 -2.42539 -0.00008 0.01072 0.00300 0.01371 -2.41168 D38 -0.44643 0.00004 0.01323 0.00253 0.01573 -0.43070 D39 -0.29134 -0.00003 0.01341 0.00355 0.01696 -0.27438 D40 1.68762 0.00009 0.01591 0.00308 0.01899 1.70661 D41 1.67525 0.00003 0.01503 0.00336 0.01837 1.69362 D42 -2.62897 0.00015 0.01753 0.00288 0.02039 -2.60858 D43 1.10947 -0.00010 0.00121 -0.00093 0.00030 1.10977 D44 -3.07108 -0.00008 0.00059 -0.00038 0.00021 -3.07087 D45 -1.04800 -0.00006 0.00322 -0.00142 0.00180 -1.04620 D46 -0.45088 0.00007 -0.00792 -0.00075 -0.00871 -0.45959 D47 1.44501 0.00015 -0.00625 -0.00080 -0.00707 1.43794 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.047055 0.001800 NO RMS Displacement 0.008875 0.001200 NO Predicted change in Energy=-3.249990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683565 1.398474 0.075569 2 6 0 -0.510465 0.674570 -0.033829 3 6 0 -0.482840 -0.733925 -0.047207 4 6 0 0.752837 -1.398472 0.033357 5 6 0 1.937811 -0.669872 0.145826 6 6 0 1.904763 0.728926 0.173459 7 1 0 0.660370 2.487737 0.082423 8 1 0 0.787078 -2.486208 0.016281 9 1 0 2.891445 -1.191865 0.213542 10 1 0 2.830411 1.294080 0.265356 11 6 0 -1.746005 -1.509043 -0.108412 12 1 0 -2.204906 -1.568535 0.903503 13 6 0 -1.827371 1.380292 -0.193032 14 1 0 -1.723188 2.447168 -0.475244 15 1 0 -2.461875 1.305156 0.710700 16 1 0 -1.582845 -2.561011 -0.407080 17 16 0 -2.983622 -0.794836 -1.271816 18 8 0 -4.244600 -0.919083 -0.537005 19 8 0 -2.517278 0.818660 -1.316755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400612 0.000000 3 C 2.433660 1.408829 0.000000 4 C 2.798122 2.428569 1.405351 0.000000 5 C 2.419942 2.798903 2.429181 1.395590 0.000000 6 C 1.396137 2.424716 2.808786 2.423301 1.399461 7 H 1.089531 2.161467 3.420941 3.887618 3.406812 8 H 3.886513 3.417111 2.164999 1.088409 2.154077 9 H 3.406409 3.888157 3.415187 2.156108 1.089257 10 H 2.157745 3.410976 3.897196 3.408808 2.160585 11 C 3.793457 2.510038 1.483287 2.505301 3.786733 12 H 4.222782 2.963316 2.136805 3.087769 4.306249 13 C 2.525327 1.502541 2.509769 3.798717 4.300534 14 H 2.682465 2.192635 3.441080 4.601991 4.848152 15 H 3.210279 2.181733 2.940893 4.254734 4.855621 16 H 4.587710 3.429038 2.162813 2.645919 4.034493 17 S 4.480437 3.131816 2.785191 4.003621 5.123069 18 O 5.480249 4.091049 3.798029 5.052673 6.224996 19 O 3.538382 2.386202 2.856783 4.175180 4.919623 6 7 8 9 10 6 C 0.000000 7 H 2.156436 0.000000 8 H 3.407494 4.975998 0.000000 9 H 2.159766 4.305155 2.478427 0.000000 10 H 1.088424 2.483416 4.304397 2.487234 0.000000 11 C 4.291394 4.669187 2.717887 4.659421 5.379664 12 H 4.764522 5.033619 3.252884 5.156619 5.827196 13 C 3.806234 2.736999 4.672150 5.389668 4.681077 14 H 4.066349 2.448261 5.557089 5.917079 4.755350 15 H 4.437138 3.397299 5.041067 5.927926 5.311002 16 H 4.829505 5.546303 2.408602 4.720064 5.898366 17 S 5.320431 5.088018 4.328755 6.072919 6.366274 18 O 6.405885 6.004069 5.299037 7.180590 7.456384 19 O 4.667252 3.852397 4.859826 5.969783 5.597042 11 12 13 14 15 11 C 0.000000 12 H 1.112700 0.000000 13 C 2.891719 3.168676 0.000000 14 H 3.973248 4.273040 1.108478 0.000000 15 H 3.017139 2.891593 1.106785 1.804526 0.000000 16 H 1.105649 1.757725 3.954679 5.010609 4.119390 17 S 1.842634 2.436601 2.689214 3.568447 2.934716 18 O 2.602830 2.580156 3.353870 4.206303 3.111610 19 O 2.733708 3.275030 1.433233 1.997689 2.085743 16 17 18 19 16 H 0.000000 17 S 2.414399 0.000000 18 O 3.130137 1.464735 0.000000 19 O 3.622548 1.680138 2.571265 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 2.059601 1.284162 0.095209 2 6 0 0.779739 0.731374 0.229712 3 6 0 0.604886 -0.665361 0.171769 4 6 0 1.722991 -1.490430 -0.038265 5 6 0 2.995414 -0.931978 -0.167662 6 6 0 3.166689 0.455056 -0.094896 7 1 0 2.192310 2.364773 0.137014 8 1 0 1.599002 -2.570397 -0.092414 9 1 0 3.858202 -1.578078 -0.324602 10 1 0 4.160943 0.887107 -0.192143 11 6 0 -0.738787 -1.262497 0.366988 12 1 0 -0.975504 -1.319130 1.452741 13 6 0 -0.427829 1.612415 0.381945 14 1 0 -0.236644 2.670720 0.113316 15 1 0 -0.859559 1.569659 1.400156 16 1 0 -0.793015 -2.307852 0.010963 17 16 0 -2.082221 -0.325734 -0.477380 18 8 0 -3.162538 -0.324840 0.511743 19 8 0 -1.413264 1.212152 -0.578713 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254874 0.6891774 0.5680099 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 341.1465417093 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000638 -0.000167 -0.000293 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789616264360E-01 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 0.9977 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 -0.000079859 0.000096800 0.000072919 2 6 -0.000065093 -0.000035657 -0.000006842 3 6 0.000201815 0.000094447 -0.000027190 4 6 -0.000164656 -0.000075398 0.000036454 5 6 0.000029670 0.000002828 0.000008334 6 6 0.000039833 -0.000002262 0.000001537 7 1 0.000012910 -0.000014766 -0.000001937 8 1 0.000008082 0.000026894 -0.000001602 9 1 -0.000000115 -0.000020163 -0.000005217 10 1 0.000000606 0.000023342 0.000004015 11 6 -0.000213324 0.000107702 -0.000228091 12 1 0.000036125 -0.000100109 0.000053269 13 6 0.000251073 -0.000208667 -0.000252117 14 1 -0.000020203 0.000035838 0.000026110 15 1 -0.000021568 0.000162013 0.000083606 16 1 0.000015601 -0.000010320 0.000018216 17 16 0.000299479 0.000098412 0.000060160 18 8 -0.000148682 -0.000034083 0.000036626 19 8 -0.000181694 -0.000146853 0.000121748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299479 RMS 0.000106216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149264 RMS 0.000046263 Search for a local minimum. Step number 26 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 DE= -1.19D-05 DEPred=-3.25D-06 R= 3.66D+00 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 2.4000D+00 1.9925D-01 Trust test= 3.66D+00 RLast= 6.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00137 0.00797 0.01549 0.01595 0.01800 Eigenvalues --- 0.01971 0.02014 0.02039 0.02148 0.02398 Eigenvalues --- 0.03008 0.05069 0.06009 0.07327 0.07978 Eigenvalues --- 0.09283 0.10434 0.12251 0.12628 0.12804 Eigenvalues --- 0.14755 0.15973 0.16000 0.16024 0.16118 Eigenvalues --- 0.19109 0.21358 0.21866 0.22004 0.23113 Eigenvalues --- 0.24639 0.27224 0.29754 0.34445 0.34778 Eigenvalues --- 0.34847 0.34964 0.35026 0.35285 0.35387 Eigenvalues --- 0.36294 0.37553 0.37625 0.40183 0.44425 Eigenvalues --- 0.51925 0.52882 0.54550 0.58087 0.67989 Eigenvalues --- 1.08092 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-6.48804356D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.61569 -0.76727 -0.19599 0.73993 -0.39236 Iteration 1 RMS(Cart)= 0.00497840 RMS(Int)= 0.00002264 Iteration 2 RMS(Cart)= 0.00001843 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64677 0.00000 0.00033 -0.00005 0.00028 2.64705 R2 2.63832 0.00005 -0.00011 -0.00005 -0.00016 2.63816 R3 2.05892 -0.00002 -0.00004 -0.00002 -0.00006 2.05886 R4 2.66230 -0.00004 -0.00070 0.00028 -0.00042 2.66188 R5 2.83939 -0.00010 0.00003 -0.00003 0.00001 2.83941 R6 2.65573 -0.00010 0.00047 -0.00038 0.00009 2.65582 R7 2.80301 0.00009 0.00005 0.00038 0.00043 2.80344 R8 2.63728 0.00005 -0.00014 -0.00003 -0.00017 2.63711 R9 2.05680 -0.00003 -0.00003 -0.00005 -0.00007 2.05672 R10 2.64460 0.00006 0.00012 0.00020 0.00032 2.64492 R11 2.05840 0.00001 0.00000 0.00002 0.00001 2.05841 R12 2.05682 0.00001 0.00000 0.00002 0.00002 2.05685 R13 2.10270 0.00004 -0.00038 0.00032 -0.00007 2.10263 R14 2.08937 0.00001 0.00009 0.00019 0.00028 2.08965 R15 3.48207 -0.00015 0.00002 -0.00063 -0.00061 3.48146 R16 2.09472 0.00003 -0.00032 0.00023 -0.00009 2.09463 R17 2.09152 0.00007 0.00007 0.00021 0.00028 2.09180 R18 2.70842 -0.00001 -0.00073 0.00048 -0.00025 2.70817 R19 2.76795 0.00015 -0.00039 0.00020 -0.00020 2.76775 R20 3.17500 -0.00012 -0.00026 -0.00038 -0.00065 3.17435 A1 2.09821 -0.00004 -0.00008 0.00003 -0.00006 2.09814 A2 2.09331 0.00003 0.00004 -0.00001 0.00003 2.09334 A3 2.09167 0.00001 0.00004 -0.00001 0.00003 2.09170 A4 2.09526 0.00003 0.00024 -0.00009 0.00016 2.09542 A5 2.10912 -0.00001 -0.00078 -0.00030 -0.00105 2.10807 A6 2.07802 -0.00002 0.00059 0.00040 0.00096 2.07898 A7 2.08226 0.00005 -0.00015 0.00007 -0.00007 2.08219 A8 2.10150 0.00001 0.00160 0.00015 0.00171 2.10321 A9 2.09907 -0.00006 -0.00144 -0.00024 -0.00165 2.09742 A10 2.09939 -0.00003 0.00006 0.00003 0.00008 2.09947 A11 2.09363 0.00002 0.00003 -0.00006 -0.00003 2.09360 A12 2.09013 0.00000 -0.00008 0.00003 -0.00005 2.09008 A13 2.09829 0.00000 -0.00001 0.00000 -0.00001 2.09828 A14 2.09230 -0.00002 0.00009 -0.00010 0.00000 2.09230 A15 2.09259 0.00002 -0.00009 0.00010 0.00001 2.09261 A16 2.09280 -0.00001 -0.00004 -0.00004 -0.00008 2.09271 A17 2.09531 -0.00001 0.00010 -0.00008 0.00002 2.09533 A18 2.09506 0.00003 -0.00006 0.00012 0.00006 2.09512 A19 1.91945 -0.00002 0.00031 -0.00040 -0.00008 1.91936 A20 1.96348 -0.00002 -0.00153 0.00001 -0.00149 1.96199 A21 1.97739 0.00002 0.00121 0.00068 0.00184 1.97923 A22 1.82932 -0.00004 0.00053 -0.00041 0.00012 1.82943 A23 1.89432 0.00003 0.00030 0.00017 0.00048 1.89480 A24 1.87271 0.00003 -0.00085 -0.00012 -0.00094 1.87176 A25 1.97867 0.00002 -0.00007 -0.00004 -0.00010 1.97857 A26 1.96498 0.00000 -0.00062 0.00026 -0.00036 1.96462 A27 1.89749 0.00005 0.00092 0.00015 0.00104 1.89853 A28 1.90404 -0.00008 -0.00065 -0.00026 -0.00091 1.90312 A29 1.79547 0.00003 0.00070 -0.00008 0.00064 1.79611 A30 1.91521 -0.00001 -0.00015 -0.00006 -0.00020 1.91501 A31 1.80144 0.00002 0.00013 0.00029 0.00044 1.80187 A32 1.77490 -0.00001 0.00088 0.00013 0.00091 1.77581 A33 1.91116 0.00004 0.00021 0.00063 0.00086 1.91202 A34 2.08169 0.00006 0.00025 0.00032 0.00049 2.08218 D1 -0.00144 0.00000 -0.00066 0.00038 -0.00028 -0.00172 D2 -3.10028 0.00000 -0.00199 0.00001 -0.00198 -3.10226 D3 3.13807 0.00000 -0.00024 0.00000 -0.00024 3.13783 D4 0.03923 0.00000 -0.00158 -0.00037 -0.00195 0.03729 D5 0.01362 0.00000 -0.00015 -0.00023 -0.00038 0.01324 D6 -3.13414 0.00000 -0.00013 -0.00008 -0.00021 -3.13434 D7 -3.12590 0.00000 -0.00056 0.00015 -0.00041 -3.12631 D8 0.00953 0.00000 -0.00054 0.00030 -0.00024 0.00930 D9 -0.01371 0.00000 0.00107 -0.00026 0.00081 -0.01290 D10 3.09903 0.00001 0.00120 -0.00071 0.00049 3.09952 D11 3.08588 0.00000 0.00235 0.00009 0.00243 3.08832 D12 -0.08456 0.00000 0.00247 -0.00036 0.00211 -0.08244 D13 0.26289 0.00001 0.00136 0.00215 0.00351 0.26641 D14 -1.90915 0.00010 0.00280 0.00232 0.00512 -1.90403 D15 2.24811 0.00009 0.00275 0.00212 0.00488 2.25299 D16 -2.83636 0.00001 0.00004 0.00180 0.00185 -2.83452 D17 1.27478 0.00011 0.00149 0.00197 0.00345 1.27823 D18 -0.85114 0.00009 0.00144 0.00177 0.00322 -0.84793 D19 0.01683 0.00000 -0.00068 -0.00002 -0.00070 0.01613 D20 -3.13349 0.00000 -0.00062 0.00008 -0.00054 -3.13403 D21 -3.09596 -0.00001 -0.00086 0.00043 -0.00044 -3.09639 D22 0.03691 0.00000 -0.00080 0.00052 -0.00028 0.03663 D23 -1.40199 -0.00008 -0.00833 -0.00202 -0.01035 -1.41234 D24 2.84924 -0.00001 -0.00825 -0.00126 -0.00953 2.83971 D25 0.72130 -0.00004 -0.00687 -0.00163 -0.00852 0.71278 D26 1.71048 -0.00007 -0.00818 -0.00247 -0.01065 1.69983 D27 -0.32148 0.00000 -0.00810 -0.00171 -0.00982 -0.33130 D28 -2.44942 -0.00004 -0.00673 -0.00208 -0.00882 -2.45823 D29 -0.00479 0.00000 -0.00012 0.00017 0.00005 -0.00474 D30 3.13550 0.00000 0.00000 0.00008 0.00007 3.13557 D31 -3.13767 0.00000 -0.00018 0.00008 -0.00011 -3.13778 D32 0.00261 0.00000 -0.00006 -0.00002 -0.00009 0.00253 D33 -0.01053 0.00000 0.00054 -0.00005 0.00049 -0.01003 D34 3.13723 0.00000 0.00052 -0.00020 0.00032 3.13755 D35 3.13237 0.00000 0.00042 0.00005 0.00047 3.13284 D36 -0.00306 0.00000 0.00040 -0.00010 0.00030 -0.00276 D37 -2.41168 -0.00001 0.00595 0.00160 0.00756 -2.40412 D38 -0.43070 0.00003 0.00653 0.00242 0.00895 -0.42174 D39 -0.27438 -0.00001 0.00738 0.00167 0.00904 -0.26534 D40 1.70661 0.00004 0.00795 0.00248 0.01043 1.71703 D41 1.69362 -0.00002 0.00772 0.00121 0.00893 1.70255 D42 -2.60858 0.00003 0.00829 0.00203 0.01032 -2.59826 D43 1.10977 -0.00006 -0.00073 -0.00019 -0.00094 1.10884 D44 -3.07087 0.00000 -0.00002 -0.00021 -0.00024 -3.07110 D45 -1.04620 -0.00008 -0.00047 -0.00057 -0.00104 -1.04724 D46 -0.45959 0.00004 -0.00305 -0.00170 -0.00473 -0.46432 D47 1.43794 0.00007 -0.00244 -0.00110 -0.00355 1.43440 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.023381 0.001800 NO RMS Displacement 0.004978 0.001200 NO Predicted change in Energy=-1.847077D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683443 1.398661 0.074537 2 6 0 -0.510558 0.674642 -0.036301 3 6 0 -0.483161 -0.733640 -0.048913 4 6 0 0.752295 -1.398300 0.034861 5 6 0 1.937136 -0.669895 0.148877 6 6 0 1.904336 0.729107 0.174956 7 1 0 0.660306 2.487897 0.080556 8 1 0 0.786381 -2.486019 0.018916 9 1 0 2.890522 -1.192038 0.219006 10 1 0 2.829928 1.294227 0.267769 11 6 0 -1.745202 -1.510855 -0.112232 12 1 0 -2.200456 -1.579528 0.900709 13 6 0 -1.826708 1.381757 -0.195647 14 1 0 -1.721309 2.447863 -0.480129 15 1 0 -2.459545 1.310451 0.709744 16 1 0 -1.579261 -2.560076 -0.419452 17 16 0 -2.988934 -0.793886 -1.266870 18 8 0 -4.245601 -0.916628 -0.524668 19 8 0 -2.520329 0.818471 -1.316086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400760 0.000000 3 C 2.433703 1.408605 0.000000 4 C 2.798089 2.428364 1.405397 0.000000 5 C 2.419957 2.798799 2.429201 1.395500 0.000000 6 C 1.396054 2.424729 2.808895 2.423363 1.399630 7 H 1.089499 2.161591 3.420904 3.887554 3.406848 8 H 3.886441 3.416852 2.164988 1.088370 2.153934 9 H 3.406433 3.888061 3.415208 2.156031 1.089264 10 H 2.157694 3.411040 3.897318 3.408886 2.160784 11 C 3.794533 2.511276 1.483516 2.504356 3.786159 12 H 4.227179 2.969011 2.136916 3.082413 4.302598 13 C 2.524706 1.502549 2.510290 3.799093 4.300522 14 H 2.681662 2.192535 3.441063 4.601836 4.847708 15 H 3.207747 2.181602 2.942782 4.255434 4.854600 16 H 4.586442 3.428167 2.162083 2.644291 4.032471 17 S 4.482520 3.132606 2.786746 4.007071 5.126976 18 O 5.478602 4.089155 3.796813 5.052133 6.224209 19 O 3.540424 2.386988 2.857417 4.177224 4.922432 6 7 8 9 10 6 C 0.000000 7 H 2.156355 0.000000 8 H 3.407523 4.975896 0.000000 9 H 2.159931 4.305224 2.478272 0.000000 10 H 1.088436 2.483376 4.304447 2.487481 0.000000 11 C 4.291741 4.670509 2.716075 4.658466 5.380028 12 H 4.765064 5.039897 3.243529 5.151012 5.827850 13 C 3.805784 2.735886 4.672683 5.389677 4.680457 14 H 4.065533 2.447051 5.557045 5.916641 4.754365 15 H 4.434796 3.393483 5.042467 5.926761 5.307931 16 H 4.827784 5.545061 2.407055 4.717850 5.896513 17 S 5.323765 5.089461 4.332386 6.077364 6.369811 18 O 6.404659 6.002084 5.298993 7.180053 7.455129 19 O 4.669995 3.854092 4.861709 5.972935 5.600017 11 12 13 14 15 11 C 0.000000 12 H 1.112664 0.000000 13 C 2.894962 3.179763 0.000000 14 H 3.975847 4.284411 1.108431 0.000000 15 H 3.024185 2.907848 1.106933 1.804022 0.000000 16 H 1.105797 1.757892 3.955928 5.010320 4.126859 17 S 1.842309 2.436665 2.689184 3.568581 2.935216 18 O 2.602922 2.579488 3.352890 4.206404 3.110250 19 O 2.734199 3.281296 1.433103 1.998042 2.085600 16 17 18 19 16 H 0.000000 17 S 2.413447 0.000000 18 O 3.133906 1.464630 0.000000 19 O 3.619964 1.679794 2.571668 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 2.059643 1.284527 0.095621 2 6 0 0.779541 0.731163 0.226979 3 6 0 0.605153 -0.665370 0.168225 4 6 0 1.724157 -1.490138 -0.038486 5 6 0 2.996691 -0.931417 -0.164621 6 6 0 3.167403 0.455854 -0.091819 7 1 0 2.191849 2.365151 0.137843 8 1 0 1.600650 -2.570116 -0.092737 9 1 0 3.860075 -1.577338 -0.319057 10 1 0 4.161744 0.888239 -0.186815 11 6 0 -0.738164 -1.265230 0.359243 12 1 0 -0.973388 -1.332694 1.444664 13 6 0 -0.427545 1.612953 0.378779 14 1 0 -0.235865 2.670809 0.108925 15 1 0 -0.857675 1.572474 1.397921 16 1 0 -0.790479 -2.307376 -0.006791 17 16 0 -2.084799 -0.324985 -0.475394 18 8 0 -3.160059 -0.324973 0.519070 19 8 0 -1.415115 1.212042 -0.579217 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253327 0.6889326 0.5676958 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 341.1259229611 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000227 -0.000111 -0.000086 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789649962909E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 0.9977 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 -0.000067606 0.000012833 0.000057191 2 6 -0.000142036 0.000067276 0.000016146 3 6 0.000060832 0.000017813 -0.000027960 4 6 -0.000050683 -0.000047470 0.000008495 5 6 0.000060140 0.000104908 0.000009993 6 6 0.000048165 -0.000094502 0.000003403 7 1 0.000007218 -0.000004591 -0.000000146 8 1 0.000013141 0.000000168 -0.000001242 9 1 -0.000001326 -0.000004916 -0.000005488 10 1 -0.000004063 0.000004484 0.000005875 11 6 -0.000102206 0.000135586 -0.000216984 12 1 0.000022019 -0.000047939 0.000054320 13 6 0.000180350 -0.000261922 -0.000105179 14 1 -0.000021271 0.000035388 -0.000056409 15 1 -0.000002186 0.000119565 0.000055632 16 1 -0.000026740 -0.000023202 0.000047301 17 16 0.000351491 0.000061586 -0.000088630 18 8 -0.000201558 -0.000009338 0.000123190 19 8 -0.000123682 -0.000065728 0.000120492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000351491 RMS 0.000094947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000236147 RMS 0.000041501 Search for a local minimum. Step number 27 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 DE= -3.37D-06 DEPred=-1.85D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 2.4000D+00 1.0561D-01 Trust test= 1.82D+00 RLast= 3.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00117 0.00726 0.01487 0.01587 0.01783 Eigenvalues --- 0.01933 0.01973 0.02037 0.02155 0.02338 Eigenvalues --- 0.02594 0.04882 0.06114 0.07498 0.07585 Eigenvalues --- 0.08857 0.10435 0.12074 0.12687 0.12818 Eigenvalues --- 0.14802 0.15918 0.16000 0.16026 0.16116 Eigenvalues --- 0.19006 0.21160 0.22002 0.22278 0.23070 Eigenvalues --- 0.24627 0.26548 0.29303 0.34263 0.34786 Eigenvalues --- 0.34830 0.34965 0.35024 0.35362 0.35650 Eigenvalues --- 0.36255 0.37269 0.37547 0.40510 0.44664 Eigenvalues --- 0.51900 0.52780 0.53807 0.58128 0.67370 Eigenvalues --- 1.09162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.12197436D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77142 -0.72803 -0.43682 0.47296 -0.07953 Iteration 1 RMS(Cart)= 0.00343182 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000786 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64705 -0.00001 0.00002 0.00009 0.00011 2.64716 R2 2.63816 0.00005 0.00002 0.00004 0.00006 2.63822 R3 2.05886 0.00000 -0.00010 0.00005 -0.00006 2.05880 R4 2.66188 -0.00002 -0.00032 0.00002 -0.00029 2.66158 R5 2.83941 -0.00013 -0.00013 -0.00024 -0.00037 2.83904 R6 2.65582 0.00002 0.00010 0.00008 0.00018 2.65599 R7 2.80344 0.00003 0.00038 -0.00017 0.00020 2.80364 R8 2.63711 0.00006 0.00002 0.00006 0.00008 2.63719 R9 2.05672 0.00000 -0.00009 0.00004 -0.00004 2.05668 R10 2.64492 -0.00007 0.00000 -0.00013 -0.00012 2.64479 R11 2.05841 0.00000 0.00000 0.00000 0.00001 2.05842 R12 2.05685 0.00000 0.00001 0.00000 0.00001 2.05686 R13 2.10263 0.00004 0.00012 -0.00002 0.00010 2.10273 R14 2.08965 0.00000 0.00013 0.00003 0.00017 2.08982 R15 3.48146 -0.00011 -0.00115 0.00008 -0.00106 3.48040 R16 2.09463 0.00005 -0.00006 0.00019 0.00012 2.09475 R17 2.09180 0.00004 0.00028 -0.00001 0.00027 2.09207 R18 2.70817 -0.00006 -0.00031 -0.00036 -0.00067 2.70750 R19 2.76775 0.00024 0.00003 0.00007 0.00009 2.76784 R20 3.17435 -0.00012 -0.00014 -0.00008 -0.00022 3.17413 A1 2.09814 0.00001 -0.00010 0.00016 0.00006 2.09821 A2 2.09334 0.00000 0.00012 -0.00007 0.00004 2.09339 A3 2.09170 -0.00001 -0.00002 -0.00009 -0.00011 2.09159 A4 2.09542 -0.00001 0.00011 -0.00017 -0.00006 2.09536 A5 2.10807 0.00001 -0.00061 -0.00011 -0.00072 2.10735 A6 2.07898 0.00000 0.00053 0.00029 0.00082 2.07980 A7 2.08219 0.00002 0.00004 0.00000 0.00004 2.08223 A8 2.10321 -0.00005 0.00095 -0.00013 0.00082 2.10403 A9 2.09742 0.00003 -0.00100 0.00012 -0.00088 2.09653 A10 2.09947 -0.00001 -0.00008 0.00009 0.00000 2.09948 A11 2.09360 0.00002 0.00020 -0.00006 0.00015 2.09374 A12 2.09008 -0.00001 -0.00012 -0.00003 -0.00015 2.08993 A13 2.09828 -0.00001 0.00001 -0.00006 -0.00005 2.09823 A14 2.09230 0.00000 -0.00007 0.00004 -0.00003 2.09227 A15 2.09261 0.00001 0.00006 0.00002 0.00008 2.09268 A16 2.09271 0.00001 0.00002 -0.00003 -0.00001 2.09271 A17 2.09533 -0.00001 -0.00009 0.00003 -0.00006 2.09527 A18 2.09512 0.00000 0.00007 0.00000 0.00007 2.09519 A19 1.91936 -0.00004 -0.00028 -0.00026 -0.00055 1.91881 A20 1.96199 0.00001 -0.00086 0.00020 -0.00067 1.96132 A21 1.97923 0.00004 0.00109 0.00031 0.00139 1.98063 A22 1.82943 -0.00003 -0.00053 -0.00012 -0.00066 1.82878 A23 1.89480 0.00002 0.00044 0.00017 0.00061 1.89541 A24 1.87176 0.00000 0.00007 -0.00031 -0.00024 1.87152 A25 1.97857 0.00002 0.00010 -0.00014 -0.00003 1.97854 A26 1.96462 0.00000 -0.00013 -0.00004 -0.00017 1.96445 A27 1.89853 0.00006 0.00086 0.00066 0.00151 1.90003 A28 1.90312 -0.00004 -0.00139 0.00005 -0.00134 1.90179 A29 1.79611 -0.00004 0.00062 -0.00076 -0.00014 1.79597 A30 1.91501 0.00000 0.00003 0.00018 0.00021 1.91522 A31 1.80187 -0.00001 0.00032 -0.00016 0.00016 1.80203 A32 1.77581 0.00000 0.00043 0.00010 0.00053 1.77633 A33 1.91202 -0.00001 0.00070 -0.00032 0.00037 1.91240 A34 2.08218 0.00002 0.00060 0.00016 0.00075 2.08293 D1 -0.00172 0.00000 0.00022 -0.00008 0.00015 -0.00157 D2 -3.10226 0.00000 -0.00074 -0.00038 -0.00112 -3.10338 D3 3.13783 0.00000 0.00000 0.00027 0.00027 3.13809 D4 0.03729 0.00001 -0.00096 -0.00003 -0.00100 0.03629 D5 0.01324 0.00000 -0.00031 0.00031 0.00001 0.01325 D6 -3.13434 0.00000 -0.00013 0.00017 0.00004 -3.13430 D7 -3.12631 0.00000 -0.00008 -0.00003 -0.00011 -3.12642 D8 0.00930 0.00000 0.00009 -0.00017 -0.00008 0.00921 D9 -0.01290 0.00000 0.00009 -0.00027 -0.00018 -0.01309 D10 3.09952 0.00000 -0.00046 -0.00059 -0.00105 3.09847 D11 3.08832 -0.00001 0.00101 0.00002 0.00103 3.08934 D12 -0.08244 -0.00001 0.00046 -0.00030 0.00016 -0.08228 D13 0.26641 0.00004 0.00233 0.00185 0.00418 0.27059 D14 -1.90403 0.00008 0.00424 0.00191 0.00615 -1.89788 D15 2.25299 0.00004 0.00368 0.00126 0.00494 2.25793 D16 -2.83452 0.00005 0.00139 0.00156 0.00295 -2.83157 D17 1.27823 0.00009 0.00329 0.00162 0.00492 1.28315 D18 -0.84793 0.00005 0.00274 0.00096 0.00370 -0.84422 D19 0.01613 0.00000 -0.00032 0.00039 0.00007 0.01620 D20 -3.13403 0.00000 -0.00007 0.00010 0.00002 -3.13400 D21 -3.09639 0.00000 0.00020 0.00070 0.00090 -3.09549 D22 0.03663 0.00000 0.00044 0.00042 0.00086 0.03749 D23 -1.41234 -0.00004 -0.00531 -0.00074 -0.00605 -1.41838 D24 2.83971 0.00002 -0.00394 -0.00054 -0.00448 2.83523 D25 0.71278 -0.00002 -0.00419 -0.00050 -0.00470 0.70809 D26 1.69983 -0.00004 -0.00584 -0.00106 -0.00691 1.69293 D27 -0.33130 0.00002 -0.00447 -0.00086 -0.00533 -0.33664 D28 -2.45823 -0.00002 -0.00473 -0.00082 -0.00555 -2.46379 D29 -0.00474 0.00000 0.00024 -0.00015 0.00009 -0.00465 D30 3.13557 0.00000 0.00015 -0.00007 0.00009 3.13566 D31 -3.13778 0.00000 -0.00001 0.00014 0.00013 -3.13765 D32 0.00253 0.00000 -0.00010 0.00022 0.00013 0.00265 D33 -0.01003 0.00000 0.00008 -0.00020 -0.00012 -0.01016 D34 3.13755 0.00000 -0.00010 -0.00006 -0.00015 3.13739 D35 3.13284 0.00000 0.00016 -0.00029 -0.00012 3.13272 D36 -0.00276 0.00000 -0.00001 -0.00014 -0.00015 -0.00292 D37 -2.40412 0.00003 0.00359 0.00070 0.00429 -2.39983 D38 -0.42174 0.00001 0.00460 0.00034 0.00493 -0.41681 D39 -0.26534 0.00001 0.00428 0.00069 0.00497 -0.26037 D40 1.71703 -0.00001 0.00529 0.00033 0.00561 1.72265 D41 1.70255 -0.00002 0.00391 0.00048 0.00438 1.70694 D42 -2.59826 -0.00003 0.00491 0.00011 0.00502 -2.59323 D43 1.10884 -0.00003 -0.00131 -0.00107 -0.00238 1.10645 D44 -3.07110 0.00000 -0.00046 -0.00132 -0.00179 -3.07289 D45 -1.04724 -0.00007 -0.00173 -0.00157 -0.00330 -1.05054 D46 -0.46432 0.00003 -0.00207 0.00041 -0.00165 -0.46598 D47 1.43440 0.00001 -0.00128 0.00017 -0.00111 1.43328 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.016379 0.001800 NO RMS Displacement 0.003432 0.001200 NO Predicted change in Energy=-1.049095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.683166 1.398602 0.074528 2 6 0 -0.510736 0.674608 -0.038255 3 6 0 -0.483309 -0.733519 -0.050784 4 6 0 0.752084 -1.398263 0.034813 5 6 0 1.936811 -0.669878 0.150619 6 6 0 1.903947 0.729055 0.176793 7 1 0 0.660098 2.487808 0.080741 8 1 0 0.786316 -2.485955 0.018935 9 1 0 2.890071 -1.192083 0.222066 10 1 0 2.829344 1.294248 0.271144 11 6 0 -1.744754 -1.511850 -0.114800 12 1 0 -2.196881 -1.585827 0.899224 13 6 0 -1.826086 1.382684 -0.198098 14 1 0 -1.719742 2.448009 -0.485393 15 1 0 -2.457247 1.315953 0.708988 16 1 0 -1.577537 -2.559702 -0.426292 17 16 0 -2.992621 -0.793792 -1.263386 18 8 0 -4.246318 -0.916044 -0.516001 19 8 0 -2.523323 0.818159 -1.315207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400817 0.000000 3 C 2.433579 1.408450 0.000000 4 C 2.797995 2.428342 1.405492 0.000000 5 C 2.419922 2.798894 2.429321 1.395541 0.000000 6 C 1.396086 2.424852 2.808898 2.423309 1.399564 7 H 1.089468 2.161644 3.420764 3.887430 3.406737 8 H 3.886324 3.416838 2.165143 1.088347 2.153861 9 H 3.406442 3.888161 3.415322 2.156053 1.089269 10 H 2.157691 3.411132 3.897326 3.408882 2.160771 11 C 3.794914 2.511824 1.483624 2.503893 3.785933 12 H 4.228665 2.971787 2.136649 3.078762 4.299626 13 C 2.524068 1.502353 2.510590 3.799325 4.300466 14 H 2.681182 2.192391 3.440896 4.601558 4.847279 15 H 3.204928 2.181421 2.945169 4.256910 4.854178 16 H 4.585822 3.427739 2.161778 2.643613 4.031737 17 S 4.484196 3.133193 2.787594 4.009179 5.129724 18 O 5.477784 4.088152 3.796047 5.051727 6.223831 19 O 3.542576 2.387826 2.857993 4.178919 4.925007 6 7 8 9 10 6 C 0.000000 7 H 2.156292 0.000000 8 H 3.407391 4.975748 0.000000 9 H 2.159922 4.305154 2.478135 0.000000 10 H 1.088442 2.483238 4.304359 2.487556 0.000000 11 C 4.291818 4.671061 2.715342 4.658040 5.380103 12 H 4.764176 5.042493 3.237993 5.146907 5.826856 13 C 3.805380 2.734987 4.673127 5.389629 4.679854 14 H 4.065023 2.446575 5.556859 5.916177 4.753704 15 H 4.432571 3.389067 5.044936 5.926310 5.304736 16 H 4.827045 5.544497 2.406546 4.717019 5.895757 17 S 5.326308 5.090965 4.334528 6.080401 6.372596 18 O 6.404067 6.001268 5.298885 7.179763 7.454528 19 O 4.672763 3.856236 4.863211 5.975711 5.603054 11 12 13 14 15 11 C 0.000000 12 H 1.112715 0.000000 13 C 2.896875 3.186481 0.000000 14 H 3.977241 4.291463 1.108496 0.000000 15 H 3.030305 2.919642 1.107078 1.803333 0.000000 16 H 1.105885 1.757558 3.956799 5.010078 4.133213 17 S 1.841746 2.436678 2.689367 3.568580 2.937330 18 O 2.602647 2.579082 3.353019 4.207300 3.111782 19 O 2.734244 3.284725 1.432746 1.997683 2.085552 16 17 18 19 16 H 0.000000 17 S 2.412805 0.000000 18 O 3.135611 1.464679 0.000000 19 O 3.618650 1.679677 2.571946 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 2.059867 1.284572 0.096289 2 6 0 0.779428 0.731147 0.224687 3 6 0 0.605285 -0.665233 0.165278 4 6 0 1.724813 -1.489977 -0.039320 5 6 0 2.997634 -0.931182 -0.162647 6 6 0 3.168109 0.456007 -0.089011 7 1 0 2.192041 2.365139 0.139251 8 1 0 1.601607 -2.569940 -0.094096 9 1 0 3.861327 -1.577071 -0.315525 10 1 0 4.162612 0.888541 -0.181653 11 6 0 -0.737816 -1.266455 0.354353 12 1 0 -0.971198 -1.340152 1.439819 13 6 0 -0.427036 1.613623 0.375506 14 1 0 -0.235088 2.670888 0.103272 15 1 0 -0.855170 1.576851 1.395785 16 1 0 -0.789276 -2.307002 -0.016586 17 16 0 -2.086597 -0.324709 -0.473858 18 8 0 -3.158435 -0.325459 0.524364 19 8 0 -1.416941 1.212094 -0.579283 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253591 0.6887197 0.5674406 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 341.1102200134 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000086 -0.000091 -0.000045 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789668003923E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9977 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 -0.000003092 -0.000033297 0.000050968 2 6 -0.000069640 0.000095030 0.000014319 3 6 0.000062986 -0.000105738 -0.000016971 4 6 -0.000010796 0.000033070 -0.000002030 5 6 0.000016975 0.000023299 -0.000002969 6 6 0.000011803 -0.000013716 -0.000006317 7 1 0.000002374 0.000009055 -0.000003385 8 1 -0.000000768 -0.000005264 -0.000002454 9 1 -0.000003620 -0.000002178 -0.000001516 10 1 -0.000003882 0.000001552 0.000005339 11 6 0.000020740 0.000061104 -0.000120340 12 1 -0.000016854 0.000001602 0.000047902 13 6 0.000044297 -0.000094013 0.000093385 14 1 0.000014688 0.000041837 -0.000099108 15 1 0.000001880 0.000034177 0.000019189 16 1 -0.000033557 -0.000029690 0.000025273 17 16 0.000256462 0.000088355 -0.000135984 18 8 -0.000169253 0.000012501 0.000116944 19 8 -0.000120743 -0.000117686 0.000017756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256462 RMS 0.000067000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000203502 RMS 0.000031954 Search for a local minimum. Step number 28 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.80D-06 DEPred=-1.05D-06 R= 1.72D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 2.4000D+00 6.7002D-02 Trust test= 1.72D+00 RLast= 2.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00113 0.00720 0.01275 0.01586 0.01709 Eigenvalues --- 0.01834 0.01973 0.02036 0.02153 0.02234 Eigenvalues --- 0.02481 0.04889 0.05565 0.07261 0.07874 Eigenvalues --- 0.08920 0.10458 0.12132 0.12343 0.12810 Eigenvalues --- 0.14778 0.15881 0.16000 0.16028 0.16118 Eigenvalues --- 0.18926 0.21106 0.22001 0.22220 0.23083 Eigenvalues --- 0.24639 0.26174 0.29242 0.34402 0.34788 Eigenvalues --- 0.34856 0.34965 0.35026 0.35348 0.35757 Eigenvalues --- 0.36368 0.36984 0.37526 0.40130 0.44828 Eigenvalues --- 0.51772 0.52631 0.53614 0.58044 0.66847 Eigenvalues --- 1.06197 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.09408114D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.84376 -0.96647 -0.13014 0.46497 -0.21213 Iteration 1 RMS(Cart)= 0.00166693 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000177 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64716 0.00000 0.00006 -0.00009 -0.00003 2.64714 R2 2.63822 0.00000 0.00009 -0.00005 0.00005 2.63827 R3 2.05880 0.00001 -0.00001 0.00003 0.00002 2.05881 R4 2.66158 0.00006 0.00012 0.00005 0.00017 2.66175 R5 2.83904 -0.00003 -0.00042 0.00010 -0.00032 2.83872 R6 2.65599 -0.00001 -0.00013 0.00004 -0.00009 2.65591 R7 2.80364 0.00001 0.00004 0.00003 0.00007 2.80371 R8 2.63719 0.00001 0.00012 -0.00004 0.00007 2.63726 R9 2.05668 0.00001 -0.00003 0.00003 0.00000 2.05668 R10 2.64479 -0.00002 -0.00007 -0.00006 -0.00013 2.64466 R11 2.05842 0.00000 0.00002 -0.00002 0.00000 2.05842 R12 2.05686 0.00000 0.00002 -0.00002 0.00000 2.05686 R13 2.10273 0.00005 0.00022 0.00009 0.00031 2.10304 R14 2.08982 0.00002 0.00007 0.00001 0.00008 2.08990 R15 3.48040 -0.00002 -0.00063 0.00011 -0.00053 3.47987 R16 2.09475 0.00007 0.00022 0.00013 0.00035 2.09511 R17 2.09207 0.00001 0.00020 -0.00005 0.00014 2.09222 R18 2.70750 0.00003 -0.00021 0.00026 0.00005 2.70755 R19 2.76784 0.00020 0.00033 0.00006 0.00039 2.76823 R20 3.17413 -0.00013 -0.00012 -0.00034 -0.00046 3.17367 A1 2.09821 0.00002 0.00009 0.00008 0.00017 2.09838 A2 2.09339 -0.00001 0.00002 -0.00005 -0.00003 2.09335 A3 2.09159 -0.00001 -0.00010 -0.00003 -0.00014 2.09146 A4 2.09536 -0.00002 -0.00016 -0.00006 -0.00022 2.09514 A5 2.10735 0.00002 -0.00021 -0.00012 -0.00034 2.10701 A6 2.07980 0.00001 0.00039 0.00018 0.00057 2.08037 A7 2.08223 0.00000 0.00009 -0.00003 0.00006 2.08229 A8 2.10403 -0.00006 0.00000 -0.00004 -0.00004 2.10400 A9 2.09653 0.00006 -0.00011 0.00007 -0.00005 2.09649 A10 2.09948 0.00001 0.00002 0.00004 0.00006 2.09953 A11 2.09374 -0.00001 0.00005 -0.00003 0.00002 2.09376 A12 2.08993 0.00000 -0.00007 -0.00001 -0.00007 2.08986 A13 2.09823 0.00000 -0.00003 -0.00003 -0.00006 2.09817 A14 2.09227 0.00000 -0.00007 0.00002 -0.00005 2.09222 A15 2.09268 0.00000 0.00010 0.00001 0.00011 2.09279 A16 2.09271 0.00000 -0.00002 0.00000 -0.00002 2.09269 A17 2.09527 0.00000 -0.00008 0.00001 -0.00007 2.09521 A18 2.09519 0.00000 0.00010 -0.00001 0.00009 2.09528 A19 1.91881 -0.00002 -0.00056 0.00007 -0.00049 1.91832 A20 1.96132 0.00003 0.00017 0.00013 0.00030 1.96162 A21 1.98063 0.00003 0.00065 -0.00005 0.00059 1.98122 A22 1.82878 -0.00001 -0.00075 0.00008 -0.00067 1.82811 A23 1.89541 -0.00001 0.00023 -0.00019 0.00005 1.89545 A24 1.87152 -0.00001 0.00017 -0.00004 0.00013 1.87165 A25 1.97854 -0.00001 0.00012 -0.00029 -0.00016 1.97837 A26 1.96445 0.00000 0.00019 0.00008 0.00027 1.96472 A27 1.90003 0.00002 0.00073 0.00012 0.00084 1.90087 A28 1.90179 0.00002 -0.00082 0.00043 -0.00039 1.90139 A29 1.79597 -0.00004 -0.00052 -0.00018 -0.00070 1.79528 A30 1.91522 0.00000 0.00027 -0.00019 0.00008 1.91530 A31 1.80203 -0.00001 -0.00007 0.00007 0.00000 1.80203 A32 1.77633 0.00002 0.00008 0.00006 0.00014 1.77647 A33 1.91240 -0.00004 -0.00016 0.00010 -0.00006 1.91234 A34 2.08293 0.00000 0.00025 0.00043 0.00068 2.08361 D1 -0.00157 0.00000 0.00026 0.00048 0.00074 -0.00083 D2 -3.10338 0.00001 0.00000 0.00041 0.00041 -3.10297 D3 3.13809 0.00000 0.00038 -0.00003 0.00035 3.13845 D4 0.03629 0.00000 0.00012 -0.00009 0.00003 0.03632 D5 0.01325 0.00000 0.00027 -0.00040 -0.00013 0.01312 D6 -3.13430 0.00000 0.00019 -0.00018 0.00001 -3.13430 D7 -3.12642 0.00000 0.00016 0.00010 0.00026 -3.12616 D8 0.00921 0.00000 0.00007 0.00032 0.00039 0.00960 D9 -0.01309 0.00000 -0.00068 -0.00014 -0.00082 -0.01390 D10 3.09847 0.00000 -0.00137 -0.00020 -0.00157 3.09690 D11 3.08934 -0.00001 -0.00043 -0.00008 -0.00052 3.08883 D12 -0.08228 0.00000 -0.00113 -0.00014 -0.00127 -0.08355 D13 0.27059 0.00005 0.00260 0.00096 0.00356 0.27415 D14 -1.89788 0.00003 0.00346 0.00055 0.00401 -1.89388 D15 2.25793 0.00002 0.00249 0.00065 0.00314 2.26107 D16 -2.83157 0.00006 0.00236 0.00089 0.00326 -2.82831 D17 1.28315 0.00004 0.00322 0.00048 0.00370 1.28685 D18 -0.84422 0.00002 0.00225 0.00058 0.00283 -0.84139 D19 0.01620 0.00000 0.00056 -0.00026 0.00029 0.01649 D20 -3.13400 0.00000 0.00033 0.00007 0.00040 -3.13360 D21 -3.09549 0.00000 0.00125 -0.00020 0.00104 -3.09445 D22 0.03749 0.00000 0.00102 0.00013 0.00115 0.03864 D23 -1.41838 0.00000 -0.00134 0.00045 -0.00089 -1.41928 D24 2.83523 0.00001 -0.00016 0.00023 0.00007 2.83530 D25 0.70809 -0.00001 -0.00100 0.00021 -0.00078 0.70731 D26 1.69293 0.00000 -0.00204 0.00039 -0.00165 1.69128 D27 -0.33664 0.00001 -0.00086 0.00017 -0.00069 -0.33733 D28 -2.46379 -0.00001 -0.00169 0.00015 -0.00154 -2.46532 D29 -0.00465 0.00000 -0.00003 0.00034 0.00031 -0.00434 D30 3.13566 0.00000 0.00000 0.00010 0.00011 3.13576 D31 -3.13765 0.00000 0.00020 0.00000 0.00021 -3.13745 D32 0.00265 0.00000 0.00023 -0.00023 0.00000 0.00265 D33 -0.01016 0.00000 -0.00039 -0.00001 -0.00040 -0.01056 D34 3.13739 0.00000 -0.00031 -0.00022 -0.00053 3.13686 D35 3.13272 0.00000 -0.00042 0.00023 -0.00019 3.13252 D36 -0.00292 0.00000 -0.00034 0.00001 -0.00033 -0.00324 D37 -2.39983 0.00003 0.00201 -0.00071 0.00131 -2.39852 D38 -0.41681 -0.00001 0.00184 -0.00055 0.00129 -0.41552 D39 -0.26037 0.00002 0.00191 -0.00080 0.00111 -0.25925 D40 1.72265 -0.00002 0.00174 -0.00064 0.00110 1.72375 D41 1.70694 -0.00001 0.00124 -0.00082 0.00042 1.70736 D42 -2.59323 -0.00005 0.00107 -0.00066 0.00041 -2.59282 D43 1.10645 -0.00001 -0.00083 -0.00099 -0.00181 1.10464 D44 -3.07289 -0.00002 -0.00062 -0.00136 -0.00198 -3.07487 D45 -1.05054 -0.00002 -0.00171 -0.00104 -0.00275 -1.05329 D46 -0.46598 0.00000 -0.00097 0.00087 -0.00010 -0.46608 D47 1.43328 -0.00001 -0.00107 0.00101 -0.00006 1.43323 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007661 0.001800 NO RMS Displacement 0.001667 0.001200 NO Predicted change in Energy=-3.377815D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682879 1.398427 0.075581 2 6 0 -0.510902 0.674517 -0.038836 3 6 0 -0.483190 -0.733690 -0.051846 4 6 0 0.752226 -1.398272 0.033913 5 6 0 1.936862 -0.669822 0.150716 6 6 0 1.903737 0.729012 0.178107 7 1 0 0.659766 2.487636 0.082514 8 1 0 0.786663 -2.485950 0.017287 9 1 0 2.890120 -1.192023 0.222176 10 1 0 2.828910 1.294358 0.273726 11 6 0 -1.744561 -1.512234 -0.115582 12 1 0 -2.195415 -1.587135 0.899122 13 6 0 -1.825710 1.383069 -0.199451 14 1 0 -1.718606 2.447780 -0.489447 15 1 0 -2.456345 1.319525 0.708320 16 1 0 -1.577609 -2.560071 -0.427417 17 16 0 -2.994041 -0.794206 -1.261982 18 8 0 -4.246684 -0.916185 -0.512383 19 8 0 -2.524817 0.817478 -1.314886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400804 0.000000 3 C 2.433491 1.408539 0.000000 4 C 2.797870 2.428424 1.405446 0.000000 5 C 2.419871 2.799058 2.429354 1.395580 0.000000 6 C 1.396110 2.424978 2.808878 2.423243 1.399494 7 H 1.089476 2.161618 3.420723 3.887312 3.406636 8 H 3.886201 3.416925 2.165115 1.088350 2.153853 9 H 3.406441 3.888323 3.415316 2.156055 1.089267 10 H 2.157671 3.411194 3.897305 3.408868 2.160760 11 C 3.794860 2.511908 1.483661 2.503853 3.785954 12 H 4.228047 2.971938 2.136451 3.077799 4.298522 13 C 2.523667 1.502186 2.510939 3.799484 4.300457 14 H 2.680957 2.192273 3.440857 4.601199 4.846824 15 H 3.203329 2.181520 2.947353 4.258660 4.854760 16 H 4.586123 3.428034 2.162053 2.643999 4.032218 17 S 4.485138 3.133562 2.787914 4.009833 5.130789 18 O 5.477565 4.087865 3.795956 5.051727 6.223876 19 O 3.544040 2.388429 2.858257 4.179453 4.926118 6 7 8 9 10 6 C 0.000000 7 H 2.156238 0.000000 8 H 3.407301 4.975632 0.000000 9 H 2.159923 4.305099 2.478056 0.000000 10 H 1.088441 2.483075 4.304331 2.487668 0.000000 11 C 4.291797 4.671081 2.715303 4.657992 5.380071 12 H 4.763134 5.042090 3.237019 5.145585 5.825630 13 C 3.805144 2.734440 4.673412 5.389613 4.679450 14 H 4.064623 2.446504 5.556514 5.915651 4.753180 15 H 4.431721 3.386188 5.047403 5.926964 5.303153 16 H 4.827473 5.544838 2.406873 4.717429 5.896239 17 S 5.327503 5.092000 4.335003 6.081476 6.373952 18 O 6.403993 6.001096 5.298989 7.179808 7.454428 19 O 4.674286 3.857944 4.863458 5.976806 5.604775 11 12 13 14 15 11 C 0.000000 12 H 1.112881 0.000000 13 C 2.897655 3.188363 0.000000 14 H 3.977708 4.293717 1.108683 0.000000 15 H 3.033861 2.924579 1.107153 1.803293 0.000000 16 H 1.105928 1.757270 3.957509 5.010220 4.136828 17 S 1.841467 2.436578 2.689702 3.568475 2.939229 18 O 2.602565 2.578803 3.353448 4.208083 3.113492 19 O 2.733988 3.285194 1.432774 1.997300 2.085690 16 17 18 19 16 H 0.000000 17 S 2.412688 0.000000 18 O 3.135848 1.464885 0.000000 19 O 3.618376 1.679433 2.571852 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 2.060118 1.284430 0.097242 2 6 0 0.779407 0.731236 0.223772 3 6 0 0.605381 -0.665230 0.163932 4 6 0 1.725002 -1.489898 -0.040154 5 6 0 2.998008 -0.931153 -0.162237 6 6 0 3.168516 0.455902 -0.087464 7 1 0 2.192438 2.364962 0.140838 8 1 0 1.601804 -2.569828 -0.095623 9 1 0 3.861711 -1.577090 -0.314828 10 1 0 4.163133 0.888490 -0.178620 11 6 0 -0.737691 -1.266611 0.352997 12 1 0 -0.970093 -1.341306 1.438775 13 6 0 -0.426626 1.614226 0.373352 14 1 0 -0.234487 2.670906 0.098237 15 1 0 -0.853906 1.580623 1.394180 16 1 0 -0.789434 -2.307125 -0.018124 17 16 0 -2.087335 -0.324838 -0.473154 18 8 0 -3.157887 -0.325438 0.526750 19 8 0 -1.417925 1.211733 -0.579625 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4253976 0.6885899 0.5673205 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 341.1000298934 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000061 -0.000042 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789675891062E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9977 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 0.000014994 -0.000007975 0.000000713 2 6 0.000006623 -0.000012206 0.000011509 3 6 -0.000017189 -0.000050244 -0.000011096 4 6 0.000003824 0.000027757 -0.000019902 5 6 0.000001588 -0.000014309 0.000007297 6 6 0.000004538 0.000015687 0.000009115 7 1 0.000001398 0.000010709 0.000004991 8 1 -0.000004103 -0.000005962 0.000002641 9 1 -0.000001000 0.000000632 -0.000002689 10 1 0.000000055 -0.000000497 -0.000000974 11 6 0.000040374 -0.000000570 -0.000004262 12 1 -0.000013401 0.000023848 0.000005553 13 6 -0.000092074 0.000020198 0.000071378 14 1 0.000027218 -0.000002733 -0.000065780 15 1 0.000020271 -0.000018149 -0.000022045 16 1 -0.000004822 0.000001527 -0.000002094 17 16 0.000080328 0.000062013 -0.000059001 18 8 -0.000029441 0.000017303 0.000036120 19 8 -0.000039183 -0.000067030 0.000038526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092074 RMS 0.000030222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000090665 RMS 0.000015637 Search for a local minimum. Step number 29 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -7.89D-07 DEPred=-3.38D-07 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.06D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00115 0.00681 0.00911 0.01590 0.01640 Eigenvalues --- 0.01819 0.01986 0.02036 0.02141 0.02211 Eigenvalues --- 0.02473 0.04894 0.05336 0.06987 0.07802 Eigenvalues --- 0.08955 0.10474 0.11957 0.12450 0.12764 Eigenvalues --- 0.14751 0.15895 0.16000 0.16030 0.16123 Eigenvalues --- 0.19111 0.21198 0.21863 0.22008 0.23057 Eigenvalues --- 0.24619 0.26033 0.29347 0.34052 0.34785 Eigenvalues --- 0.34829 0.34963 0.35023 0.35076 0.35786 Eigenvalues --- 0.36092 0.36997 0.37480 0.39895 0.44890 Eigenvalues --- 0.51583 0.52773 0.53934 0.58052 0.65668 Eigenvalues --- 1.02467 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.40179432D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56112 -0.64095 -0.10075 0.25189 -0.07132 Iteration 1 RMS(Cart)= 0.00070167 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64714 0.00002 -0.00004 0.00010 0.00006 2.64719 R2 2.63827 0.00000 0.00001 0.00002 0.00003 2.63829 R3 2.05881 0.00001 0.00003 0.00002 0.00005 2.05886 R4 2.66175 0.00001 0.00010 -0.00002 0.00008 2.66183 R5 2.83872 0.00003 -0.00010 0.00010 0.00000 2.83872 R6 2.65591 -0.00001 0.00001 -0.00011 -0.00010 2.65581 R7 2.80371 -0.00003 -0.00004 -0.00008 -0.00012 2.80360 R8 2.63726 0.00000 0.00002 0.00001 0.00003 2.63730 R9 2.05668 0.00001 0.00003 -0.00001 0.00002 2.05670 R10 2.64466 0.00001 -0.00010 0.00010 0.00000 2.64466 R11 2.05842 0.00000 -0.00001 0.00000 -0.00001 2.05841 R12 2.05686 0.00000 -0.00001 0.00001 0.00000 2.05686 R13 2.10304 0.00001 0.00011 -0.00001 0.00010 2.10314 R14 2.08990 0.00000 0.00001 -0.00003 -0.00002 2.08988 R15 3.47987 0.00000 0.00000 0.00000 -0.00001 3.47986 R16 2.09511 0.00002 0.00017 0.00000 0.00017 2.09527 R17 2.09222 -0.00003 0.00000 -0.00009 -0.00010 2.09212 R18 2.70755 -0.00002 0.00008 -0.00011 -0.00003 2.70752 R19 2.76823 0.00004 0.00016 -0.00002 0.00014 2.76837 R20 3.17367 -0.00009 -0.00022 -0.00012 -0.00035 3.17332 A1 2.09838 0.00000 0.00011 -0.00004 0.00007 2.09845 A2 2.09335 0.00000 -0.00005 0.00006 0.00001 2.09336 A3 2.09146 0.00000 -0.00006 -0.00002 -0.00008 2.09138 A4 2.09514 0.00000 -0.00012 0.00003 -0.00009 2.09506 A5 2.10701 0.00001 -0.00007 -0.00004 -0.00011 2.10690 A6 2.08037 0.00000 0.00019 0.00001 0.00019 2.08056 A7 2.08229 0.00000 0.00000 0.00000 0.00001 2.08230 A8 2.10400 -0.00002 -0.00016 0.00004 -0.00012 2.10387 A9 2.09649 0.00002 0.00015 -0.00005 0.00011 2.09659 A10 2.09953 0.00001 0.00005 0.00002 0.00007 2.09960 A11 2.09376 -0.00001 -0.00002 -0.00004 -0.00006 2.09371 A12 2.08986 0.00000 -0.00003 0.00001 -0.00001 2.08985 A13 2.09817 0.00000 -0.00004 0.00001 -0.00003 2.09815 A14 2.09222 0.00000 0.00001 -0.00002 -0.00002 2.09220 A15 2.09279 0.00000 0.00003 0.00002 0.00005 2.09284 A16 2.09269 -0.00001 0.00000 -0.00003 -0.00004 2.09265 A17 2.09521 0.00000 -0.00001 0.00000 -0.00001 2.09520 A18 2.09528 0.00000 0.00001 0.00004 0.00005 2.09533 A19 1.91832 0.00000 -0.00015 -0.00002 -0.00017 1.91815 A20 1.96162 0.00000 0.00027 -0.00003 0.00024 1.96186 A21 1.98122 0.00001 0.00009 -0.00001 0.00008 1.98130 A22 1.82811 0.00001 -0.00016 0.00012 -0.00005 1.82806 A23 1.89545 -0.00001 -0.00008 -0.00010 -0.00018 1.89527 A24 1.87165 0.00000 0.00001 0.00004 0.00005 1.87170 A25 1.97837 -0.00002 -0.00014 -0.00017 -0.00031 1.97806 A26 1.96472 -0.00001 0.00013 -0.00004 0.00009 1.96481 A27 1.90087 0.00000 0.00024 0.00002 0.00026 1.90113 A28 1.90139 0.00004 0.00014 0.00025 0.00039 1.90179 A29 1.79528 -0.00002 -0.00043 -0.00010 -0.00053 1.79475 A30 1.91530 0.00000 0.00001 0.00003 0.00004 1.91534 A31 1.80203 -0.00001 -0.00006 -0.00008 -0.00014 1.80189 A32 1.77647 0.00001 0.00000 -0.00002 -0.00002 1.77645 A33 1.91234 -0.00003 -0.00013 0.00001 -0.00013 1.91222 A34 2.08361 0.00000 0.00023 0.00013 0.00036 2.08397 D1 -0.00083 0.00000 0.00035 -0.00023 0.00012 -0.00072 D2 -3.10297 0.00000 0.00035 -0.00023 0.00012 -3.10284 D3 3.13845 0.00000 0.00015 0.00019 0.00034 3.13879 D4 0.03632 0.00000 0.00015 0.00019 0.00034 0.03666 D5 0.01312 0.00000 -0.00007 0.00033 0.00026 0.01338 D6 -3.13430 0.00000 -0.00001 0.00013 0.00012 -3.13417 D7 -3.12616 0.00000 0.00013 -0.00010 0.00003 -3.12613 D8 0.00960 0.00000 0.00019 -0.00029 -0.00010 0.00950 D9 -0.01390 0.00000 -0.00037 -0.00012 -0.00049 -0.01440 D10 3.09690 0.00000 -0.00061 -0.00023 -0.00085 3.09606 D11 3.08883 0.00000 -0.00038 -0.00012 -0.00050 3.08833 D12 -0.08355 0.00000 -0.00062 -0.00023 -0.00086 -0.08441 D13 0.27415 0.00003 0.00128 0.00052 0.00180 0.27595 D14 -1.89388 0.00000 0.00110 0.00034 0.00143 -1.89244 D15 2.26107 0.00000 0.00082 0.00031 0.00114 2.26221 D16 -2.82831 0.00003 0.00129 0.00051 0.00181 -2.82650 D17 1.28685 0.00000 0.00111 0.00033 0.00144 1.28829 D18 -0.84139 0.00000 0.00084 0.00031 0.00115 -0.84024 D19 0.01649 0.00000 0.00012 0.00038 0.00050 0.01699 D20 -3.13360 0.00000 0.00019 -0.00001 0.00018 -3.13342 D21 -3.09445 0.00000 0.00037 0.00049 0.00086 -3.09359 D22 0.03864 0.00000 0.00044 0.00010 0.00054 0.03918 D23 -1.41928 0.00001 0.00046 0.00019 0.00065 -1.41863 D24 2.83530 0.00000 0.00059 0.00008 0.00067 2.83597 D25 0.70731 0.00000 0.00030 0.00005 0.00035 0.70766 D26 1.69128 0.00001 0.00021 0.00008 0.00030 1.69157 D27 -0.33733 0.00000 0.00035 -0.00004 0.00031 -0.33701 D28 -2.46532 0.00000 0.00006 -0.00006 0.00000 -2.46533 D29 -0.00434 0.00000 0.00016 -0.00029 -0.00013 -0.00447 D30 3.13576 0.00000 0.00004 -0.00011 -0.00007 3.13569 D31 -3.13745 0.00000 0.00009 0.00010 0.00019 -3.13726 D32 0.00265 0.00000 -0.00003 0.00028 0.00025 0.00290 D33 -0.01056 0.00000 -0.00018 -0.00007 -0.00025 -0.01081 D34 3.13686 0.00000 -0.00025 0.00013 -0.00012 3.13674 D35 3.13252 0.00000 -0.00007 -0.00025 -0.00031 3.13221 D36 -0.00324 0.00000 -0.00013 -0.00005 -0.00018 -0.00342 D37 -2.39852 0.00002 0.00000 0.00008 0.00008 -2.39844 D38 -0.41552 -0.00001 -0.00016 0.00005 -0.00011 -0.41563 D39 -0.25925 0.00001 -0.00020 -0.00001 -0.00021 -0.25946 D40 1.72375 -0.00002 -0.00036 -0.00004 -0.00040 1.72335 D41 1.70736 0.00001 -0.00042 0.00009 -0.00032 1.70704 D42 -2.59282 -0.00002 -0.00058 0.00007 -0.00051 -2.59334 D43 1.10464 0.00000 -0.00064 -0.00012 -0.00076 1.10388 D44 -3.07487 -0.00003 -0.00091 -0.00037 -0.00128 -3.07615 D45 -1.05329 0.00000 -0.00096 -0.00011 -0.00107 -1.05436 D46 -0.46608 0.00000 0.00031 -0.00005 0.00026 -0.46582 D47 1.43323 -0.00002 0.00019 -0.00015 0.00005 1.43327 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003597 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-1.179497D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682763 1.398348 0.076081 2 6 0 -0.510987 0.674428 -0.038955 3 6 0 -0.483120 -0.733816 -0.052289 4 6 0 0.752330 -1.398264 0.033160 5 6 0 1.936917 -0.669803 0.150586 6 6 0 1.903669 0.729013 0.178756 7 1 0 0.659606 2.487577 0.083594 8 1 0 0.786831 -2.485945 0.016103 9 1 0 2.890185 -1.192005 0.221864 10 1 0 2.828741 1.294425 0.274967 11 6 0 -1.744476 -1.512303 -0.115594 12 1 0 -2.195073 -1.586757 0.899318 13 6 0 -1.825673 1.383135 -0.199877 14 1 0 -1.718061 2.447483 -0.491351 15 1 0 -2.456091 1.320710 0.708059 16 1 0 -1.577865 -2.560291 -0.427069 17 16 0 -2.994369 -0.794445 -1.261645 18 8 0 -4.246692 -0.916382 -0.511367 19 8 0 -2.525352 0.817103 -1.314708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400833 0.000000 3 C 2.433493 1.408582 0.000000 4 C 2.797807 2.428420 1.405394 0.000000 5 C 2.419856 2.799128 2.429370 1.395597 0.000000 6 C 1.396125 2.425066 2.808917 2.423239 1.399494 7 H 1.089501 2.161670 3.420769 3.887275 3.406620 8 H 3.886150 3.416916 2.165043 1.088361 2.153870 9 H 3.406449 3.888389 3.415302 2.156055 1.089263 10 H 2.157678 3.411264 3.897342 3.408889 2.160789 11 C 3.794749 2.511804 1.483599 2.503831 3.785936 12 H 4.227354 2.971441 2.136316 3.077815 4.298227 13 C 2.523616 1.502186 2.511117 3.799551 4.300519 14 H 2.680788 2.192126 3.440715 4.600839 4.846486 15 H 3.202785 2.181546 2.948190 4.259376 4.855043 16 H 4.586331 3.428158 2.162161 2.644226 4.032534 17 S 4.485438 3.133647 2.787936 4.009847 5.131035 18 O 5.477463 4.087706 3.795860 5.051628 6.223826 19 O 3.544594 2.388633 2.858279 4.179450 4.926441 6 7 8 9 10 6 C 0.000000 7 H 2.156223 0.000000 8 H 3.407306 4.975607 0.000000 9 H 2.159949 4.305105 2.478046 0.000000 10 H 1.088441 2.483019 4.304369 2.487755 0.000000 11 C 4.291748 4.671009 2.715297 4.657955 5.380015 12 H 4.762530 5.041309 3.237339 5.145350 5.824923 13 C 3.805159 2.734366 4.673500 5.389669 4.679414 14 H 4.064372 2.446522 5.556141 5.915275 4.752914 15 H 4.431454 3.385130 5.048363 5.927292 5.302613 16 H 4.827798 5.545091 2.407015 4.717711 5.896598 17 S 5.327894 5.092433 4.334891 6.081679 6.374414 18 O 6.403947 6.001056 5.298878 7.179736 7.454377 19 O 4.674872 3.858716 4.863306 5.977090 5.605463 11 12 13 14 15 11 C 0.000000 12 H 1.112936 0.000000 13 C 2.897802 3.188251 0.000000 14 H 3.977663 4.293786 1.108772 0.000000 15 H 3.034924 2.925419 1.107101 1.803578 0.000000 16 H 1.105918 1.757275 3.957731 5.010149 4.137870 17 S 1.841463 2.436471 2.689806 3.568251 2.939959 18 O 2.602469 2.578482 3.353526 4.208321 3.114134 19 O 2.733821 3.284743 1.432756 1.996941 2.085666 16 17 18 19 16 H 0.000000 17 S 2.412719 0.000000 18 O 3.135631 1.464957 0.000000 19 O 3.618346 1.679250 2.571641 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 2.060227 1.284365 0.097576 2 6 0 0.779385 0.731262 0.223492 3 6 0 0.605383 -0.665243 0.163488 4 6 0 1.724970 -1.489838 -0.040717 5 6 0 2.998092 -0.931180 -0.162179 6 6 0 3.168694 0.455830 -0.086805 7 1 0 2.192669 2.364889 0.141603 8 1 0 1.601704 -2.569758 -0.096475 9 1 0 3.861749 -1.577165 -0.314804 10 1 0 4.163369 0.888410 -0.177358 11 6 0 -0.737611 -1.266516 0.352972 12 1 0 -0.969730 -1.340652 1.438905 13 6 0 -0.426549 1.614476 0.372549 14 1 0 -0.234222 2.670771 0.095734 15 1 0 -0.853493 1.582104 1.393501 16 1 0 -0.789648 -2.307206 -0.017584 17 16 0 -2.087515 -0.324942 -0.472973 18 8 0 -3.157672 -0.325397 0.527457 19 8 0 -1.418291 1.211490 -0.579733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254792 0.6885551 0.5672957 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 341.0988577200 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000048 -0.000014 0.000001 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677694253E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 0.9977 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 -0.000004187 -0.000007395 0.000013113 2 6 0.000051472 -0.000024589 0.000005028 3 6 -0.000035104 0.000022328 -0.000010276 4 6 0.000033488 0.000000270 0.000008958 5 6 -0.000006448 -0.000006356 -0.000006902 6 6 -0.000009508 0.000004310 -0.000007082 7 1 -0.000001832 -0.000001632 -0.000002578 8 1 0.000000749 -0.000003952 -0.000002534 9 1 -0.000000198 0.000002762 0.000001344 10 1 -0.000000979 -0.000003510 0.000000679 11 6 -0.000004192 -0.000024185 0.000005543 12 1 -0.000008034 0.000016224 -0.000005177 13 6 -0.000060482 0.000054342 0.000027289 14 1 0.000016349 -0.000009549 -0.000017591 15 1 0.000011951 -0.000018109 -0.000015291 16 1 0.000007186 0.000006607 -0.000005632 17 16 0.000021980 0.000020248 -0.000002089 18 8 0.000005020 0.000011448 0.000001313 19 8 -0.000017234 -0.000039261 0.000011884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060482 RMS 0.000018632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036075 RMS 0.000008126 Search for a local minimum. Step number 30 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.80D-07 DEPred=-1.18D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 4.86D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00115 0.00626 0.00810 0.01596 0.01625 Eigenvalues --- 0.01821 0.02035 0.02043 0.02141 0.02203 Eigenvalues --- 0.02468 0.04772 0.05255 0.06204 0.07391 Eigenvalues --- 0.08579 0.10409 0.11855 0.12592 0.12745 Eigenvalues --- 0.14664 0.15885 0.16000 0.16039 0.16129 Eigenvalues --- 0.19196 0.21139 0.21958 0.22014 0.23063 Eigenvalues --- 0.24548 0.26030 0.29405 0.33948 0.34785 Eigenvalues --- 0.34822 0.34962 0.35010 0.35120 0.35900 Eigenvalues --- 0.36612 0.37170 0.37713 0.39886 0.44971 Eigenvalues --- 0.51557 0.52622 0.53330 0.58186 0.63579 Eigenvalues --- 1.03008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-1.38384982D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18777 -0.10857 -0.18406 0.12778 -0.02291 Iteration 1 RMS(Cart)= 0.00020812 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64719 -0.00001 0.00000 -0.00005 -0.00004 2.64715 R2 2.63829 -0.00001 0.00000 -0.00001 -0.00001 2.63828 R3 2.05886 0.00000 0.00001 -0.00001 0.00000 2.05886 R4 2.66183 -0.00001 0.00005 -0.00005 0.00000 2.66183 R5 2.83872 0.00004 0.00001 0.00007 0.00008 2.83880 R6 2.65581 0.00003 -0.00004 0.00011 0.00007 2.65588 R7 2.80360 0.00000 -0.00003 0.00000 -0.00002 2.80357 R8 2.63730 -0.00001 0.00000 -0.00002 -0.00002 2.63728 R9 2.05670 0.00000 0.00001 0.00001 0.00002 2.05672 R10 2.64466 0.00000 0.00001 -0.00003 -0.00002 2.64464 R11 2.05841 0.00000 0.00000 0.00000 -0.00001 2.05840 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 2.10314 0.00000 0.00003 -0.00001 0.00002 2.10316 R14 2.08988 0.00000 -0.00001 -0.00001 -0.00002 2.08986 R15 3.47986 -0.00001 0.00005 -0.00002 0.00003 3.47989 R16 2.09527 0.00000 0.00004 -0.00002 0.00002 2.09530 R17 2.09212 -0.00002 -0.00003 -0.00005 -0.00008 2.09204 R18 2.70752 0.00000 0.00006 -0.00003 0.00003 2.70755 R19 2.76837 0.00000 0.00004 -0.00002 0.00002 2.76839 R20 3.17332 -0.00004 -0.00009 -0.00005 -0.00014 3.17318 A1 2.09845 0.00000 0.00002 0.00000 0.00002 2.09847 A2 2.09336 0.00000 -0.00001 -0.00001 -0.00002 2.09334 A3 2.09138 0.00000 -0.00001 0.00001 0.00000 2.09137 A4 2.09506 0.00001 -0.00002 0.00003 0.00000 2.09506 A5 2.10690 0.00000 0.00000 -0.00005 -0.00004 2.10686 A6 2.08056 0.00000 0.00002 0.00002 0.00004 2.08060 A7 2.08230 -0.00001 0.00000 -0.00003 -0.00003 2.08227 A8 2.10387 0.00000 -0.00007 0.00005 -0.00003 2.10385 A9 2.09659 0.00001 0.00007 -0.00002 0.00005 2.09665 A10 2.09960 0.00000 0.00002 -0.00001 0.00001 2.09961 A11 2.09371 0.00000 -0.00003 0.00002 -0.00001 2.09370 A12 2.08985 0.00000 0.00001 -0.00001 0.00000 2.08984 A13 2.09815 0.00000 0.00000 -0.00001 -0.00001 2.09814 A14 2.09220 0.00000 0.00000 0.00002 0.00002 2.09222 A15 2.09284 0.00000 0.00001 -0.00002 -0.00001 2.09283 A16 2.09265 0.00000 -0.00001 0.00002 0.00001 2.09265 A17 2.09520 0.00000 0.00000 0.00001 0.00001 2.09521 A18 2.09533 0.00000 0.00001 -0.00003 -0.00002 2.09531 A19 1.91815 0.00000 -0.00001 0.00002 0.00000 1.91816 A20 1.96186 0.00000 0.00010 -0.00005 0.00006 1.96192 A21 1.98130 0.00000 -0.00004 -0.00002 -0.00006 1.98124 A22 1.82806 0.00001 0.00001 0.00009 0.00010 1.82816 A23 1.89527 -0.00001 -0.00008 -0.00005 -0.00014 1.89514 A24 1.87170 0.00000 0.00002 0.00002 0.00005 1.87175 A25 1.97806 -0.00001 -0.00007 -0.00009 -0.00016 1.97791 A26 1.96481 0.00000 0.00005 -0.00004 0.00000 1.96482 A27 1.90113 -0.00001 -0.00002 0.00000 -0.00002 1.90111 A28 1.90179 0.00002 0.00016 0.00015 0.00031 1.90210 A29 1.79475 0.00000 -0.00013 0.00000 -0.00013 1.79462 A30 1.91534 0.00000 -0.00001 -0.00001 -0.00003 1.91532 A31 1.80189 0.00000 -0.00003 0.00000 -0.00003 1.80186 A32 1.77645 0.00001 -0.00003 0.00002 -0.00001 1.77644 A33 1.91222 -0.00001 -0.00005 -0.00002 -0.00007 1.91214 A34 2.08397 0.00001 0.00005 0.00008 0.00014 2.08411 D1 -0.00072 0.00000 0.00006 0.00018 0.00024 -0.00048 D2 -3.10284 0.00000 0.00013 0.00018 0.00031 -3.10253 D3 3.13879 0.00000 0.00006 -0.00001 0.00005 3.13884 D4 0.03666 0.00000 0.00013 -0.00001 0.00012 0.03678 D5 0.01338 0.00000 0.00003 -0.00016 -0.00013 0.01325 D6 -3.13417 0.00000 0.00001 -0.00009 -0.00008 -3.13425 D7 -3.12613 0.00000 0.00003 0.00003 0.00006 -3.12607 D8 0.00950 0.00000 0.00002 0.00010 0.00012 0.00962 D9 -0.01440 0.00000 -0.00012 -0.00003 -0.00015 -0.01455 D10 3.09606 0.00000 -0.00016 -0.00004 -0.00020 3.09586 D11 3.08833 0.00000 -0.00019 -0.00004 -0.00023 3.08810 D12 -0.08441 0.00000 -0.00023 -0.00004 -0.00027 -0.08468 D13 0.27595 0.00001 0.00026 0.00018 0.00044 0.27639 D14 -1.89244 -0.00001 0.00006 0.00009 0.00015 -1.89230 D15 2.26221 0.00000 0.00006 0.00013 0.00019 2.26240 D16 -2.82650 0.00001 0.00033 0.00019 0.00052 -2.82599 D17 1.28829 -0.00001 0.00013 0.00009 0.00022 1.28851 D18 -0.84024 0.00000 0.00012 0.00014 0.00026 -0.83998 D19 0.01699 0.00000 0.00009 -0.00013 -0.00004 0.01696 D20 -3.13342 0.00000 0.00005 0.00005 0.00010 -3.13332 D21 -3.09359 0.00000 0.00014 -0.00013 0.00001 -3.09358 D22 0.03918 0.00000 0.00010 0.00005 0.00015 0.03933 D23 -1.41863 0.00001 0.00045 0.00005 0.00050 -1.41813 D24 2.83597 0.00000 0.00038 -0.00005 0.00034 2.83631 D25 0.70766 0.00000 0.00030 -0.00002 0.00028 0.70794 D26 1.69157 0.00001 0.00040 0.00005 0.00045 1.69202 D27 -0.33701 0.00000 0.00034 -0.00005 0.00029 -0.33672 D28 -2.46533 0.00000 0.00026 -0.00003 0.00023 -2.46509 D29 -0.00447 0.00000 -0.00001 0.00015 0.00015 -0.00432 D30 3.13569 0.00000 -0.00001 0.00007 0.00006 3.13575 D31 -3.13726 0.00000 0.00004 -0.00003 0.00001 -3.13725 D32 0.00290 0.00000 0.00003 -0.00011 -0.00008 0.00282 D33 -0.01081 0.00000 -0.00005 -0.00001 -0.00006 -0.01087 D34 3.13674 0.00000 -0.00004 -0.00008 -0.00012 3.13663 D35 3.13221 0.00000 -0.00005 0.00007 0.00002 3.13224 D36 -0.00342 0.00000 -0.00004 0.00001 -0.00003 -0.00345 D37 -2.39844 0.00001 -0.00016 0.00003 -0.00013 -2.39857 D38 -0.41563 0.00000 -0.00023 0.00001 -0.00022 -0.41585 D39 -0.25946 0.00000 -0.00027 0.00000 -0.00027 -0.25973 D40 1.72335 -0.00001 -0.00034 -0.00002 -0.00036 1.72299 D41 1.70704 0.00001 -0.00028 0.00009 -0.00019 1.70685 D42 -2.59334 0.00000 -0.00035 0.00007 -0.00028 -2.59362 D43 1.10388 0.00000 -0.00006 -0.00013 -0.00019 1.10369 D44 -3.07615 -0.00002 -0.00021 -0.00023 -0.00045 -3.07660 D45 -1.05436 0.00001 -0.00010 -0.00007 -0.00017 -1.05453 D46 -0.46582 0.00000 0.00011 0.00005 0.00015 -0.46566 D47 1.43327 0.00000 0.00004 0.00005 0.00009 1.43336 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000783 0.001800 YES RMS Displacement 0.000208 0.001200 YES Predicted change in Energy=-2.426738D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,13) 1.5022 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4054 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1129 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8415 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1071 -DE/DX = 0.0 ! ! R18 R(13,19) 1.4328 -DE/DX = 0.0 ! ! R19 R(17,18) 1.465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2321 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9407 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.8271 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0379 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.7168 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.2073 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3068 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.5431 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.1259 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2982 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.9605 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7394 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.215 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.8742 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9107 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8999 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0533 -DE/DX = 0.0 ! ! A19 A(3,11,12) 109.9022 -DE/DX = 0.0 ! ! A20 A(3,11,16) 112.4065 -DE/DX = 0.0 ! ! A21 A(3,11,17) 113.5203 -DE/DX = 0.0 ! ! A22 A(12,11,16) 104.7403 -DE/DX = 0.0 ! ! A23 A(12,11,17) 108.5912 -DE/DX = 0.0 ! ! A24 A(16,11,17) 107.2405 -DE/DX = 0.0 ! ! A25 A(2,13,14) 113.3347 -DE/DX = 0.0 ! ! A26 A(2,13,15) 112.5755 -DE/DX = 0.0 ! ! A27 A(2,13,19) 108.9268 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.9644 -DE/DX = 0.0 ! ! A29 A(14,13,19) 102.8316 -DE/DX = 0.0 ! ! A30 A(15,13,19) 109.741 -DE/DX = 0.0 ! ! A31 A(11,17,18) 103.2407 -DE/DX = 0.0 ! ! A32 A(11,17,19) 101.7829 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5619 -DE/DX = 0.0 ! ! A34 A(13,19,17) 119.4027 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0411 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -177.7799 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8394 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 2.1006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7666 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5749 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.114 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.5445 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8248 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 177.391 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 176.948 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -4.8361 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 15.8106 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -108.429 -DE/DX = 0.0 ! ! D15 D(1,2,13,19) 129.615 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -161.9468 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 73.8137 -DE/DX = 0.0 ! ! D18 D(3,2,13,19) -48.1424 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.9737 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5315 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -177.2498 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 2.2451 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -81.2812 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 162.4893 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 40.5459 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) 96.92 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) -19.3094 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) -141.2528 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.256 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.662 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.7519 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1661 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.6194 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7221 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.4626 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1959 -DE/DX = 0.0 ! ! D37 D(3,11,17,18) -137.4204 -DE/DX = 0.0 ! ! D38 D(3,11,17,19) -23.8137 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -14.8661 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 98.7406 -DE/DX = 0.0 ! ! D41 D(16,11,17,18) 97.8061 -DE/DX = 0.0 ! ! D42 D(16,11,17,19) -148.5872 -DE/DX = 0.0 ! ! D43 D(2,13,19,17) 63.2476 -DE/DX = 0.0 ! ! D44 D(14,13,19,17) -176.2503 -DE/DX = 0.0 ! ! D45 D(15,13,19,17) -60.4106 -DE/DX = 0.0 ! ! D46 D(11,17,19,13) -26.6894 -DE/DX = 0.0 ! ! D47 D(18,17,19,13) 82.1204 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682763 1.398348 0.076081 2 6 0 -0.510987 0.674428 -0.038955 3 6 0 -0.483120 -0.733816 -0.052289 4 6 0 0.752330 -1.398264 0.033160 5 6 0 1.936917 -0.669803 0.150586 6 6 0 1.903669 0.729013 0.178756 7 1 0 0.659606 2.487577 0.083594 8 1 0 0.786831 -2.485945 0.016103 9 1 0 2.890185 -1.192005 0.221864 10 1 0 2.828741 1.294425 0.274967 11 6 0 -1.744476 -1.512303 -0.115594 12 1 0 -2.195073 -1.586757 0.899318 13 6 0 -1.825673 1.383135 -0.199877 14 1 0 -1.718061 2.447483 -0.491351 15 1 0 -2.456091 1.320710 0.708059 16 1 0 -1.577865 -2.560291 -0.427069 17 16 0 -2.994369 -0.794445 -1.261645 18 8 0 -4.246692 -0.916382 -0.511367 19 8 0 -2.525352 0.817103 -1.314708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400833 0.000000 3 C 2.433493 1.408582 0.000000 4 C 2.797807 2.428420 1.405394 0.000000 5 C 2.419856 2.799128 2.429370 1.395597 0.000000 6 C 1.396125 2.425066 2.808917 2.423239 1.399494 7 H 1.089501 2.161670 3.420769 3.887275 3.406620 8 H 3.886150 3.416916 2.165043 1.088361 2.153870 9 H 3.406449 3.888389 3.415302 2.156055 1.089263 10 H 2.157678 3.411264 3.897342 3.408889 2.160789 11 C 3.794749 2.511804 1.483599 2.503831 3.785936 12 H 4.227354 2.971441 2.136316 3.077815 4.298227 13 C 2.523616 1.502186 2.511117 3.799551 4.300519 14 H 2.680788 2.192126 3.440715 4.600839 4.846486 15 H 3.202785 2.181546 2.948190 4.259376 4.855043 16 H 4.586331 3.428158 2.162161 2.644226 4.032534 17 S 4.485438 3.133647 2.787936 4.009847 5.131035 18 O 5.477463 4.087706 3.795860 5.051628 6.223826 19 O 3.544594 2.388633 2.858279 4.179450 4.926441 6 7 8 9 10 6 C 0.000000 7 H 2.156223 0.000000 8 H 3.407306 4.975607 0.000000 9 H 2.159949 4.305105 2.478046 0.000000 10 H 1.088441 2.483019 4.304369 2.487755 0.000000 11 C 4.291748 4.671009 2.715297 4.657955 5.380015 12 H 4.762530 5.041309 3.237339 5.145350 5.824923 13 C 3.805159 2.734366 4.673500 5.389669 4.679414 14 H 4.064372 2.446522 5.556141 5.915275 4.752914 15 H 4.431454 3.385130 5.048363 5.927292 5.302613 16 H 4.827798 5.545091 2.407015 4.717711 5.896598 17 S 5.327894 5.092433 4.334891 6.081679 6.374414 18 O 6.403947 6.001056 5.298878 7.179736 7.454377 19 O 4.674872 3.858716 4.863306 5.977090 5.605463 11 12 13 14 15 11 C 0.000000 12 H 1.112936 0.000000 13 C 2.897802 3.188251 0.000000 14 H 3.977663 4.293786 1.108772 0.000000 15 H 3.034924 2.925419 1.107101 1.803578 0.000000 16 H 1.105918 1.757275 3.957731 5.010149 4.137870 17 S 1.841463 2.436471 2.689806 3.568251 2.939959 18 O 2.602469 2.578482 3.353526 4.208321 3.114134 19 O 2.733821 3.284743 1.432756 1.996941 2.085666 16 17 18 19 16 H 0.000000 17 S 2.412719 0.000000 18 O 3.135631 1.464957 0.000000 19 O 3.618346 1.679250 2.571641 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 2.060227 1.284365 0.097576 2 6 0 0.779385 0.731262 0.223492 3 6 0 0.605383 -0.665243 0.163488 4 6 0 1.724970 -1.489838 -0.040717 5 6 0 2.998092 -0.931180 -0.162179 6 6 0 3.168694 0.455830 -0.086805 7 1 0 2.192669 2.364889 0.141603 8 1 0 1.601704 -2.569758 -0.096475 9 1 0 3.861749 -1.577165 -0.314804 10 1 0 4.163369 0.888410 -0.177358 11 6 0 -0.737611 -1.266516 0.352972 12 1 0 -0.969730 -1.340652 1.438905 13 6 0 -0.426549 1.614476 0.372549 14 1 0 -0.234222 2.670771 0.095734 15 1 0 -0.853493 1.582104 1.393501 16 1 0 -0.789648 -2.307206 -0.017584 17 16 0 -2.087515 -0.324942 -0.472973 18 8 0 -3.157672 -0.325397 0.527457 19 8 0 -1.418291 1.211490 -0.579733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254792 0.6885551 0.5672957 ********************************************************************** 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 -- -1.16074 -1.11125 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60930 -0.58626 -0.56339 Alpha occ. eigenvalues -- -0.54420 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45468 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01078 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12389 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19062 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16074 -1.11125 -1.07100 -1.00380 -0.98288 1 1 C 1S 0.04607 0.33288 -0.11005 -0.30111 -0.25338 2 1PX -0.02293 -0.03505 -0.06220 -0.06709 0.15214 3 1PY -0.01833 -0.11932 0.06338 0.03182 -0.03079 4 1PZ 0.00045 -0.00340 0.00727 0.01173 -0.02354 5 2 C 1S 0.13608 0.38619 0.06603 -0.01075 -0.39832 6 1PX -0.04637 0.06543 -0.14804 -0.11088 0.00914 7 1PY -0.02672 -0.06332 0.06625 -0.16874 -0.10190 8 1PZ -0.00315 -0.01561 0.00184 0.01144 -0.01946 9 3 C 1S 0.15795 0.36642 -0.05452 0.40557 -0.04529 10 1PX -0.04852 0.09679 -0.08984 -0.10180 0.07739 11 1PY 0.02177 0.06031 0.05205 -0.11168 -0.16549 12 1PZ 0.00247 -0.00852 0.00770 0.01288 -0.02784 13 4 C 1S 0.05808 0.32380 -0.18367 0.18946 0.29215 14 1PX -0.02541 0.00041 -0.03878 -0.16877 0.10617 15 1PY 0.02355 0.12509 -0.04906 -0.00471 0.00591 16 1PZ 0.00426 0.00908 -0.00016 0.02320 -0.01414 17 5 C 1S 0.02879 0.30692 -0.21959 -0.15100 0.36053 18 1PX -0.01698 -0.09889 0.04658 -0.06041 -0.04430 19 1PY 0.00711 0.06949 -0.03947 -0.11450 -0.02415 20 1PZ 0.00254 0.01731 -0.00893 0.00023 0.00382 21 6 C 1S 0.02684 0.30634 -0.20266 -0.33285 0.12037 22 1PX -0.01672 -0.11471 0.04472 0.04998 0.05323 23 1PY -0.00480 -0.04467 0.04223 -0.01897 -0.15162 24 1PZ 0.00145 0.01056 -0.00320 -0.00640 -0.01720 25 7 H 1S 0.01368 0.09939 -0.02197 -0.12625 -0.12385 26 8 H 1S 0.01995 0.09408 -0.05957 0.10092 0.12472 27 9 H 1S 0.00603 0.08675 -0.07204 -0.05849 0.15378 28 10 H 1S 0.00538 0.08614 -0.06564 -0.13328 0.04947 29 11 C 1S 0.23187 0.08733 -0.01222 0.44145 -0.02784 30 1PX -0.04994 0.09982 0.01377 0.11242 -0.00171 31 1PY 0.07258 0.02399 0.02894 0.01406 -0.02587 32 1PZ -0.02519 -0.00377 -0.00258 -0.01309 -0.01613 33 12 H 1S 0.09757 0.02878 -0.01008 0.17639 -0.02081 34 13 C 1S 0.16109 0.18118 0.35702 -0.09945 -0.26646 35 1PX -0.04582 0.04943 -0.10914 0.02859 -0.18799 36 1PY -0.07155 -0.05001 -0.06426 -0.03241 0.00296 37 1PZ -0.03866 -0.02534 -0.10942 0.04076 -0.06858 38 14 H 1S 0.04341 0.06848 0.13034 -0.06316 -0.12684 39 15 H 1S 0.07071 0.06276 0.13006 -0.02909 -0.11221 40 16 H 1S 0.07887 0.03202 -0.02006 0.19529 0.00352 41 17 S 1S 0.57419 -0.15241 -0.08832 0.02187 0.06610 42 1PX -0.05125 0.11360 0.18562 0.14057 0.07112 43 1PY 0.06721 0.00459 0.12776 -0.09942 0.12192 44 1PZ 0.23579 -0.07903 -0.09882 -0.00699 -0.05450 45 1D 0 -0.00364 -0.00592 -0.01743 -0.00589 -0.01520 46 1D+1 -0.04779 0.02847 0.03677 0.02839 0.00841 47 1D-1 -0.00692 0.00252 0.00421 -0.00691 -0.00312 48 1D+2 0.02413 -0.01125 -0.02689 -0.00096 -0.02386 49 1D-2 0.00738 -0.00015 0.01539 -0.01637 0.01550 50 18 O 1S 0.47038 -0.24421 -0.33608 -0.18698 -0.13298 51 1PX 0.21762 -0.08182 -0.08822 -0.02087 -0.01673 52 1PY 0.00879 0.00104 0.02101 -0.02020 0.02142 53 1PZ -0.16653 0.07857 0.09282 0.04592 0.01480 54 19 O 1S 0.32437 0.07923 0.59713 -0.20635 0.41899 55 1PX 0.00071 0.07352 0.13744 -0.01274 -0.07837 56 1PY -0.12123 0.02224 -0.00712 -0.02891 -0.08753 57 1PZ 0.09590 0.03310 0.14164 -0.03830 -0.01338 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78787 -0.71641 1 1 C 1S -0.28703 -0.14619 -0.15197 0.30061 -0.08857 2 1PX -0.13720 0.12511 -0.20318 -0.07314 0.25779 3 1PY 0.02349 0.02717 -0.04599 0.17445 -0.01066 4 1PZ 0.01763 -0.01251 0.02569 0.01942 -0.02298 5 2 C 1S 0.05682 -0.17339 0.25408 -0.09595 -0.17864 6 1PX -0.13361 -0.18472 -0.06768 0.15520 -0.13891 7 1PY 0.02205 0.13587 -0.00433 0.31347 -0.07399 8 1PZ 0.01785 0.03742 0.02035 -0.00035 0.03978 9 3 C 1S 0.03804 -0.19600 -0.10108 -0.27453 0.12798 10 1PX 0.16204 -0.19736 -0.00122 0.07483 0.12841 11 1PY -0.00849 -0.07619 0.25826 -0.21597 -0.11419 12 1PZ -0.01757 0.03065 -0.00462 -0.03355 -0.04559 13 4 C 1S 0.32380 -0.12598 -0.09549 0.30201 0.15642 14 1PX 0.07452 0.14321 0.21457 0.09923 -0.21976 15 1PY -0.00018 -0.05844 0.04708 -0.17915 0.00724 16 1PZ -0.00819 -0.01999 -0.03026 -0.02773 0.02225 17 5 C 1S 0.17631 0.28056 0.23752 -0.01770 -0.21941 18 1PX -0.10663 0.14615 0.04370 -0.16228 -0.08421 19 1PY -0.16706 0.07089 -0.06227 -0.24047 0.11834 20 1PZ 0.00229 -0.01265 -0.01120 0.00257 0.01725 21 6 C 1S -0.28161 0.24806 -0.14402 -0.21357 0.20145 22 1PX 0.03765 0.12613 0.02550 -0.12820 0.07094 23 1PY -0.14866 -0.12477 -0.20584 0.14110 0.16126 24 1PZ -0.01413 -0.02345 -0.01593 0.02445 0.00484 25 7 H 1S -0.12456 -0.03938 -0.11005 0.23383 -0.02779 26 8 H 1S 0.14143 -0.02960 -0.08506 0.23684 0.07995 27 9 H 1S 0.08696 0.16960 0.14880 0.00055 -0.18706 28 10 H 1S -0.13972 0.15047 -0.09797 -0.13270 0.17185 29 11 C 1S -0.28676 0.31361 -0.14196 0.07441 -0.24166 30 1PX 0.05841 -0.08874 -0.14999 -0.15347 0.05039 31 1PY -0.01341 -0.04471 0.14050 -0.10893 0.12975 32 1PZ 0.02107 0.02318 -0.06150 -0.02971 -0.11066 33 12 H 1S -0.11921 0.16345 -0.08576 0.03906 -0.18523 34 13 C 1S 0.31053 0.33310 -0.01357 0.07124 0.21293 35 1PX -0.00168 -0.02231 0.18106 0.04605 -0.06380 36 1PY 0.03847 0.07003 -0.11181 0.11506 0.06731 37 1PZ 0.00349 0.05460 0.10441 0.03121 0.19303 38 14 H 1S 0.15127 0.17109 -0.06177 0.10110 0.10236 39 15 H 1S 0.13596 0.17826 0.01071 0.03742 0.21803 40 16 H 1S -0.12411 0.16187 -0.12588 0.10699 -0.16385 41 17 S 1S -0.20954 0.00603 0.35371 0.19692 0.25820 42 1PX -0.19607 0.07568 0.12614 0.06251 -0.00120 43 1PY -0.01402 -0.17736 0.06914 -0.03579 0.08581 44 1PZ 0.04183 0.06664 -0.04774 -0.01063 -0.03124 45 1D 0 0.01993 0.00822 -0.01537 -0.00484 -0.00505 46 1D+1 -0.03286 0.02205 0.01751 0.01247 -0.00231 47 1D-1 0.01439 -0.00148 -0.00643 -0.00707 0.01451 48 1D+2 0.02436 0.01440 -0.01969 -0.01308 -0.00416 49 1D-2 0.00110 -0.02689 0.01248 -0.00625 0.01045 50 18 O 1S 0.31406 -0.07832 -0.33253 -0.20448 -0.23220 51 1PX -0.00813 0.01853 0.07707 0.05533 0.09311 52 1PY 0.00214 -0.04314 0.02074 -0.01352 0.04745 53 1PZ -0.02552 0.02751 -0.05330 -0.03205 -0.10493 54 19 O 1S -0.08164 -0.24109 -0.18896 -0.03717 -0.21663 55 1PX 0.12558 0.14563 -0.12045 -0.04655 -0.07209 56 1PY 0.17246 0.12108 -0.27938 -0.04140 -0.12830 57 1PZ 0.09064 0.11305 -0.06068 -0.01224 0.11146 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60930 -0.58626 -0.56339 1 1 C 1S 0.03856 0.00071 0.09828 0.15340 -0.04268 2 1PX 0.01339 0.08710 0.26105 0.02153 -0.09913 3 1PY 0.25877 0.11419 0.00208 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1PZ 0.00000 0.98810 38 14 H 1S 0.00000 0.00000 0.84542 39 15 H 1S 0.00000 0.00000 0.00000 0.86160 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.81136 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83802 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10 H 1S 0.84914 29 11 C 1S 1.13563 30 1PX 1.09588 31 1PY 1.17207 32 1PZ 1.20836 33 12 H 1S 0.79085 34 13 C 1S 1.09787 35 1PX 0.88609 36 1PY 1.04874 37 1PZ 0.98810 38 14 H 1S 0.84542 39 15 H 1S 0.86160 40 16 H 1S 0.81136 41 17 S 1S 1.83802 42 1PX 0.77487 43 1PY 0.76269 44 1PZ 1.04887 45 1D 0 0.08569 46 1D+1 0.07034 47 1D-1 0.03364 48 1D+2 0.06081 49 1D-2 0.10477 50 18 O 1S 1.88506 51 1PX 1.49440 52 1PY 1.70005 53 1PZ 1.62405 54 19 O 1S 1.86900 55 1PX 1.59186 56 1PY 1.50870 57 1PZ 1.58920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207594 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.851095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854127 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849139 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790848 13 C 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 H 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 C 4.020796 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845423 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861601 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811364 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779696 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703555 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.558758 Mulliken charges: 1 1 C -0.125080 2 C -0.100416 3 C 0.095728 4 C -0.207594 5 C -0.111147 6 C -0.166745 7 H 0.148905 8 H 0.153591 9 H 0.145873 10 H 0.150861 11 C -0.611933 12 H 0.209152 13 C -0.020796 14 H 0.154577 15 H 0.138399 16 H 0.188636 17 S 1.220304 18 O -0.703555 19 O -0.558758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023825 2 C -0.100416 3 C 0.095728 4 C -0.054003 5 C 0.034726 6 C -0.015884 11 C -0.214146 13 C 0.272180 17 S 1.220304 18 O -0.703555 19 O -0.558758 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9704 Y= -0.9225 Z= -0.8323 Tot= 4.1602 N-N= 3.410988577200D+02 E-N=-6.104155307204D+02 KE=-3.436841040404D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160744 -0.937662 2 O -1.111251 -1.081549 3 O -1.071000 -0.934263 4 O -1.003804 -0.991755 5 O -0.982875 -0.937127 6 O -0.916726 -0.877255 7 O -0.870000 -0.845260 8 O -0.806939 -0.725399 9 O -0.787867 -0.763316 10 O -0.716406 -0.688457 11 O -0.653320 -0.584986 12 O -0.620930 -0.557278 13 O -0.609301 -0.553351 14 O -0.586257 -0.580628 15 O -0.563391 -0.506711 16 O -0.544203 -0.498962 17 O -0.535616 -0.487229 18 O -0.528070 -0.495989 19 O -0.518419 -0.443283 20 O -0.494419 -0.437666 21 O -0.475211 -0.434425 22 O -0.468353 -0.425742 23 O -0.454677 -0.354845 24 O -0.449173 -0.417685 25 O -0.406902 -0.288849 26 O -0.399287 -0.284440 27 O -0.365649 -0.389262 28 O -0.358143 -0.384336 29 O -0.326921 -0.276495 30 V -0.004163 -0.254662 31 V -0.001273 -0.276129 32 V 0.010783 -0.144391 33 V 0.030057 -0.154873 34 V 0.044744 -0.118402 35 V 0.083890 -0.235327 36 V 0.111895 -0.148609 37 V 0.123887 -0.198446 38 V 0.133850 -0.196880 39 V 0.157426 -0.230084 40 V 0.164696 -0.216567 41 V 0.169261 -0.171527 42 V 0.174056 -0.205540 43 V 0.176346 -0.224005 44 V 0.182988 -0.226098 45 V 0.190625 -0.240608 46 V 0.195711 -0.245616 47 V 0.199532 -0.257146 48 V 0.204698 -0.250295 49 V 0.207677 -0.124640 50 V 0.209735 -0.209468 51 V 0.213649 -0.151620 52 V 0.215527 -0.228920 53 V 0.218252 -0.228652 54 V 0.221877 -0.191962 55 V 0.229597 -0.122927 56 V 0.233607 -0.106244 57 V 0.265486 -0.030358 Total kinetic energy from orbitals=-3.436841040404D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C8H8O2S1|JEF15|30-Nov-201 7|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine gfprint pop=full||ex3exoprod||0,1|C,0.6827633927,1.3983484229,0.0760809696|C,- 0.5109868959,0.6744276411,-0.0389548697|C,-0.4831202832,-0.7338156748, -0.0522892239|C,0.752330191,-1.3982642491,0.0331603827|C,1.9369174307, -0.6698028973,0.1505861171|C,1.9036694406,0.7290128651,0.1787564542|H, 0.6596058007,2.4875773358,0.083593947|H,0.7868314163,-2.485944567,0.01 61027872|H,2.8901850066,-1.1920046743,0.2218639742|H,2.8287406221,1.29 44245048,0.2749671993|C,-1.7444755175,-1.5123031133,-0.1155936962|H,-2 .1950734517,-1.5867570201,0.8993175255|C,-1.8256730487,1.3831350751,-0 .1998774706|H,-1.7180611273,2.4474834596,-0.4913510968|H,-2.4560914577 ,1.3207102778,0.7080593782|H,-1.5778653135,-2.5602911975,-0.4270686922 |S,-2.994368737,-0.7944452515,-1.2616448793|O,-4.2466919096,-0.9163818 746,-0.511367013|O,-2.5253520085,0.8171032271,-1.3147077533||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0789678|RMSD=5.677e-009|RMSF=1.863e-00 5|Dipole=1.6296734,-0.1488964,0.0314996|PG=C01 [X(C8H8O2S1)]||@ WE DON'T KNOW ONE MILLIONTH OF ONE PERCENT ABOUT ANYTHING. T. A. EDISON. Job cpu time: 0 days 0 hours 9 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 12:05:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" ---------- ex3exoprod ---------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.6827633927,1.3983484229,0.0760809696 C,0,-0.5109868959,0.6744276411,-0.0389548697 C,0,-0.4831202832,-0.7338156748,-0.0522892239 C,0,0.752330191,-1.3982642491,0.0331603827 C,0,1.9369174307,-0.6698028973,0.1505861171 C,0,1.9036694406,0.7290128651,0.1787564542 H,0,0.6596058007,2.4875773358,0.083593947 H,0,0.7868314163,-2.485944567,0.0161027872 H,0,2.8901850066,-1.1920046743,0.2218639742 H,0,2.8287406221,1.2944245048,0.2749671993 C,0,-1.7444755175,-1.5123031133,-0.1155936962 H,0,-2.1950734517,-1.5867570201,0.8993175255 C,0,-1.8256730487,1.3831350751,-0.1998774706 H,0,-1.7180611273,2.4474834596,-0.4913510968 H,0,-2.4560914577,1.3207102778,0.7080593782 H,0,-1.5778653135,-2.5602911975,-0.4270686922 S,0,-2.994368737,-0.7944452515,-1.2616448793 O,0,-4.2466919096,-0.9163818746,-0.511367013 O,0,-2.5253520085,0.8171032271,-1.3147077533 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3961 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0895 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4086 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.5022 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4054 calculate D2E/DX2 analytically ! ! R7 R(3,11) 1.4836 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3956 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0884 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3995 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0893 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0884 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.1129 calculate D2E/DX2 analytically ! ! R14 R(11,16) 1.1059 calculate D2E/DX2 analytically ! ! R15 R(11,17) 1.8415 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.1088 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.1071 calculate D2E/DX2 analytically ! ! R18 R(13,19) 1.4328 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.465 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.6793 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.2321 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.9407 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 119.8271 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.0379 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 120.7168 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.2073 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.3068 calculate D2E/DX2 analytically ! ! A8 A(2,3,11) 120.5431 calculate D2E/DX2 analytically ! ! A9 A(4,3,11) 120.1259 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.2982 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 119.9605 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 119.7394 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.215 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 119.8742 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 119.9107 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8999 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 120.0459 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 120.0533 calculate D2E/DX2 analytically ! ! A19 A(3,11,12) 109.9022 calculate D2E/DX2 analytically ! ! A20 A(3,11,16) 112.4065 calculate D2E/DX2 analytically ! ! A21 A(3,11,17) 113.5203 calculate D2E/DX2 analytically ! ! A22 A(12,11,16) 104.7403 calculate D2E/DX2 analytically ! ! A23 A(12,11,17) 108.5912 calculate D2E/DX2 analytically ! ! A24 A(16,11,17) 107.2405 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 113.3347 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 112.5755 calculate D2E/DX2 analytically ! ! A27 A(2,13,19) 108.9268 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.9644 calculate D2E/DX2 analytically ! ! A29 A(14,13,19) 102.8316 calculate D2E/DX2 analytically ! ! A30 A(15,13,19) 109.741 calculate D2E/DX2 analytically ! ! A31 A(11,17,18) 103.2407 calculate D2E/DX2 analytically ! ! A32 A(11,17,19) 101.7829 calculate D2E/DX2 analytically ! ! A33 A(18,17,19) 109.5619 calculate D2E/DX2 analytically ! ! A34 A(13,19,17) 119.4027 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0411 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -177.7799 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.8394 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 2.1006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.7666 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.5749 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.114 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.5445 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.8248 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,11) 177.391 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 176.948 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,11) -4.8361 calculate D2E/DX2 analytically ! ! D13 D(1,2,13,14) 15.8106 calculate D2E/DX2 analytically ! ! D14 D(1,2,13,15) -108.429 calculate D2E/DX2 analytically ! ! D15 D(1,2,13,19) 129.615 calculate D2E/DX2 analytically ! ! D16 D(3,2,13,14) -161.9468 calculate D2E/DX2 analytically ! ! D17 D(3,2,13,15) 73.8137 calculate D2E/DX2 analytically ! ! D18 D(3,2,13,19) -48.1424 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) 0.9737 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,8) -179.5315 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,5) -177.2498 calculate D2E/DX2 analytically ! ! D22 D(11,3,4,8) 2.2451 calculate D2E/DX2 analytically ! ! D23 D(2,3,11,12) -81.2812 calculate D2E/DX2 analytically ! ! D24 D(2,3,11,16) 162.4893 calculate D2E/DX2 analytically ! ! D25 D(2,3,11,17) 40.5459 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) 96.92 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,16) -19.3094 calculate D2E/DX2 analytically ! ! D28 D(4,3,11,17) -141.2528 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.256 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,9) 179.662 calculate D2E/DX2 analytically ! ! D31 D(8,4,5,6) -179.7519 calculate D2E/DX2 analytically ! ! D32 D(8,4,5,9) 0.1661 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -0.6194 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,10) 179.7221 calculate D2E/DX2 analytically ! ! D35 D(9,5,6,1) 179.4626 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,10) -0.1959 calculate D2E/DX2 analytically ! ! D37 D(3,11,17,18) -137.4204 calculate D2E/DX2 analytically ! ! D38 D(3,11,17,19) -23.8137 calculate D2E/DX2 analytically ! ! D39 D(12,11,17,18) -14.8661 calculate D2E/DX2 analytically ! ! D40 D(12,11,17,19) 98.7406 calculate D2E/DX2 analytically ! ! D41 D(16,11,17,18) 97.8061 calculate D2E/DX2 analytically ! ! D42 D(16,11,17,19) -148.5872 calculate D2E/DX2 analytically ! ! D43 D(2,13,19,17) 63.2476 calculate D2E/DX2 analytically ! ! D44 D(14,13,19,17) -176.2503 calculate D2E/DX2 analytically ! ! D45 D(15,13,19,17) -60.4106 calculate D2E/DX2 analytically ! ! D46 D(11,17,19,13) -26.6894 calculate D2E/DX2 analytically ! ! D47 D(18,17,19,13) 82.1204 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.682763 1.398348 0.076081 2 6 0 -0.510987 0.674428 -0.038955 3 6 0 -0.483120 -0.733816 -0.052289 4 6 0 0.752330 -1.398264 0.033160 5 6 0 1.936917 -0.669803 0.150586 6 6 0 1.903669 0.729013 0.178756 7 1 0 0.659606 2.487577 0.083594 8 1 0 0.786831 -2.485945 0.016103 9 1 0 2.890185 -1.192005 0.221864 10 1 0 2.828741 1.294425 0.274967 11 6 0 -1.744476 -1.512303 -0.115594 12 1 0 -2.195073 -1.586757 0.899318 13 6 0 -1.825673 1.383135 -0.199877 14 1 0 -1.718061 2.447483 -0.491351 15 1 0 -2.456091 1.320710 0.708059 16 1 0 -1.577865 -2.560291 -0.427069 17 16 0 -2.994369 -0.794445 -1.261645 18 8 0 -4.246692 -0.916382 -0.511367 19 8 0 -2.525352 0.817103 -1.314708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400833 0.000000 3 C 2.433493 1.408582 0.000000 4 C 2.797807 2.428420 1.405394 0.000000 5 C 2.419856 2.799128 2.429370 1.395597 0.000000 6 C 1.396125 2.425066 2.808917 2.423239 1.399494 7 H 1.089501 2.161670 3.420769 3.887275 3.406620 8 H 3.886150 3.416916 2.165043 1.088361 2.153870 9 H 3.406449 3.888389 3.415302 2.156055 1.089263 10 H 2.157678 3.411264 3.897342 3.408889 2.160789 11 C 3.794749 2.511804 1.483599 2.503831 3.785936 12 H 4.227354 2.971441 2.136316 3.077815 4.298227 13 C 2.523616 1.502186 2.511117 3.799551 4.300519 14 H 2.680788 2.192126 3.440715 4.600839 4.846486 15 H 3.202785 2.181546 2.948190 4.259376 4.855043 16 H 4.586331 3.428158 2.162161 2.644226 4.032534 17 S 4.485438 3.133647 2.787936 4.009847 5.131035 18 O 5.477463 4.087706 3.795860 5.051628 6.223826 19 O 3.544594 2.388633 2.858279 4.179450 4.926441 6 7 8 9 10 6 C 0.000000 7 H 2.156223 0.000000 8 H 3.407306 4.975607 0.000000 9 H 2.159949 4.305105 2.478046 0.000000 10 H 1.088441 2.483019 4.304369 2.487755 0.000000 11 C 4.291748 4.671009 2.715297 4.657955 5.380015 12 H 4.762530 5.041309 3.237339 5.145350 5.824923 13 C 3.805159 2.734366 4.673500 5.389669 4.679414 14 H 4.064372 2.446522 5.556141 5.915275 4.752914 15 H 4.431454 3.385130 5.048363 5.927292 5.302613 16 H 4.827798 5.545091 2.407015 4.717711 5.896598 17 S 5.327894 5.092433 4.334891 6.081679 6.374414 18 O 6.403947 6.001056 5.298878 7.179736 7.454377 19 O 4.674872 3.858716 4.863306 5.977090 5.605463 11 12 13 14 15 11 C 0.000000 12 H 1.112936 0.000000 13 C 2.897802 3.188251 0.000000 14 H 3.977663 4.293786 1.108772 0.000000 15 H 3.034924 2.925419 1.107101 1.803578 0.000000 16 H 1.105918 1.757275 3.957731 5.010149 4.137870 17 S 1.841463 2.436471 2.689806 3.568251 2.939959 18 O 2.602469 2.578482 3.353526 4.208321 3.114134 19 O 2.733821 3.284743 1.432756 1.996941 2.085666 16 17 18 19 16 H 0.000000 17 S 2.412719 0.000000 18 O 3.135631 1.464957 0.000000 19 O 3.618346 1.679250 2.571641 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 2.060227 1.284365 0.097576 2 6 0 0.779385 0.731262 0.223492 3 6 0 0.605383 -0.665243 0.163488 4 6 0 1.724970 -1.489838 -0.040717 5 6 0 2.998092 -0.931180 -0.162179 6 6 0 3.168694 0.455830 -0.086805 7 1 0 2.192669 2.364889 0.141603 8 1 0 1.601704 -2.569758 -0.096475 9 1 0 3.861749 -1.577165 -0.314804 10 1 0 4.163369 0.888410 -0.177358 11 6 0 -0.737611 -1.266516 0.352972 12 1 0 -0.969730 -1.340652 1.438905 13 6 0 -0.426549 1.614476 0.372549 14 1 0 -0.234222 2.670771 0.095734 15 1 0 -0.853493 1.582104 1.393501 16 1 0 -0.789648 -2.307206 -0.017584 17 16 0 -2.087515 -0.324942 -0.472973 18 8 0 -3.157672 -0.325397 0.527457 19 8 0 -1.418291 1.211490 -0.579733 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4254792 0.6885551 0.5672957 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.893264627588 2.427097723864 0.184391951154 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 1.472824009730 1.381884213561 0.422339360483 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 1.144008034233 -1.257127870732 0.308946783739 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 3.259721255343 -2.815386173182 -0.076943125506 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 5.665573116204 -1.759675336394 -0.306474687951 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 5.987963241988 0.861394774525 -0.164037054226 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 4.143544212490 4.468992935241 0.267591354643 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 3.026781632273 -4.856138352924 -0.182310608707 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 7.297648890645 -2.980409528319 -0.594892437441 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 7.867626717133 1.678851902938 -0.335157396595 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 C11 Shell 11 SP 6 bf 29 - 32 -1.393883616090 -2.393368785834 0.667019670002 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 33 - 33 -1.832524232230 -2.533465783940 2.719136483244 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 C13 Shell 13 SP 6 bf 34 - 37 -0.806060870226 3.050917452702 0.704014659469 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 H14 Shell 14 S 6 bf 38 - 38 -0.442615858588 5.047025399976 0.180910925104 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 -1.612867943425 2.989742920147 2.633335719929 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 -1.492217762479 -4.359987991859 -0.033228001710 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 -3.944831174782 -0.614051074785 -0.893790051397 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 -5.967135705855 -0.614910500781 0.996749939067 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 -2.680181250636 2.289384213810 -1.095536258954 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 341.0988577200 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: "\\icnas3.cc.ic.ac.uk\jef15\_Transition Structures\ex3exoprod.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902639. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.789677694254E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.77D-01 Max=3.08D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=4.94D-02 Max=4.86D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.04D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=3.29D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.13D-03 Max=1.28D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.13D-04 Max=2.67D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.89D-05 Max=8.55D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.44D-05 Max=2.20D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=5.64D-06 Max=5.69D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 33 RMS=1.56D-06 Max=1.83D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 12 RMS=3.77D-07 Max=4.15D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.00D-07 Max=1.04D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.19D-08 Max=1.71D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=4.01D-09 Max=3.43D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 94.48 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 -- -1.16074 -1.11125 -1.07100 -1.00380 -0.98288 Alpha occ. eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78787 -0.71641 Alpha occ. eigenvalues -- -0.65332 -0.62093 -0.60930 -0.58626 -0.56339 Alpha occ. eigenvalues -- -0.54420 -0.53562 -0.52807 -0.51842 -0.49442 Alpha occ. eigenvalues -- -0.47521 -0.46835 -0.45468 -0.44917 -0.40690 Alpha occ. eigenvalues -- -0.39929 -0.36565 -0.35814 -0.32692 Alpha virt. eigenvalues -- -0.00416 -0.00127 0.01078 0.03006 0.04474 Alpha virt. eigenvalues -- 0.08389 0.11190 0.12389 0.13385 0.15743 Alpha virt. eigenvalues -- 0.16470 0.16926 0.17406 0.17635 0.18299 Alpha virt. eigenvalues -- 0.19062 0.19571 0.19953 0.20470 0.20768 Alpha virt. eigenvalues -- 0.20973 0.21365 0.21553 0.21825 0.22188 Alpha virt. eigenvalues -- 0.22960 0.23361 0.26549 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16074 -1.11125 -1.07100 -1.00380 -0.98288 1 1 C 1S 0.04607 0.33288 -0.11005 -0.30111 -0.25338 2 1PX -0.02293 -0.03505 -0.06220 -0.06709 0.15214 3 1PY -0.01833 -0.11932 0.06338 0.03182 -0.03079 4 1PZ 0.00045 -0.00340 0.00727 0.01173 -0.02354 5 2 C 1S 0.13608 0.38619 0.06603 -0.01075 -0.39832 6 1PX -0.04637 0.06543 -0.14804 -0.11088 0.00914 7 1PY -0.02672 -0.06332 0.06625 -0.16874 -0.10190 8 1PZ -0.00315 -0.01561 0.00184 0.01144 -0.01946 9 3 C 1S 0.15795 0.36642 -0.05452 0.40557 -0.04529 10 1PX -0.04852 0.09679 -0.08984 -0.10180 0.07739 11 1PY 0.02177 0.06031 0.05205 -0.11168 -0.16549 12 1PZ 0.00247 -0.00852 0.00770 0.01288 -0.02784 13 4 C 1S 0.05808 0.32380 -0.18367 0.18946 0.29215 14 1PX -0.02541 0.00041 -0.03878 -0.16877 0.10617 15 1PY 0.02355 0.12509 -0.04906 -0.00471 0.00591 16 1PZ 0.00426 0.00908 -0.00016 0.02320 -0.01414 17 5 C 1S 0.02879 0.30692 -0.21959 -0.15100 0.36053 18 1PX -0.01698 -0.09889 0.04658 -0.06041 -0.04430 19 1PY 0.00711 0.06949 -0.03947 -0.11450 -0.02415 20 1PZ 0.00254 0.01731 -0.00893 0.00023 0.00382 21 6 C 1S 0.02684 0.30634 -0.20266 -0.33285 0.12037 22 1PX -0.01672 -0.11471 0.04472 0.04998 0.05323 23 1PY -0.00480 -0.04467 0.04223 -0.01897 -0.15162 24 1PZ 0.00145 0.01056 -0.00320 -0.00640 -0.01720 25 7 H 1S 0.01368 0.09939 -0.02197 -0.12625 -0.12385 26 8 H 1S 0.01995 0.09408 -0.05957 0.10092 0.12472 27 9 H 1S 0.00603 0.08675 -0.07204 -0.05849 0.15378 28 10 H 1S 0.00538 0.08614 -0.06564 -0.13328 0.04947 29 11 C 1S 0.23187 0.08733 -0.01222 0.44145 -0.02784 30 1PX -0.04994 0.09982 0.01377 0.11242 -0.00171 31 1PY 0.07258 0.02399 0.02894 0.01406 -0.02587 32 1PZ -0.02519 -0.00377 -0.00258 -0.01309 -0.01613 33 12 H 1S 0.09757 0.02878 -0.01008 0.17639 -0.02081 34 13 C 1S 0.16109 0.18118 0.35702 -0.09945 -0.26646 35 1PX -0.04582 0.04943 -0.10914 0.02859 -0.18799 36 1PY -0.07155 -0.05001 -0.06426 -0.03241 0.00296 37 1PZ -0.03866 -0.02534 -0.10942 0.04076 -0.06858 38 14 H 1S 0.04341 0.06848 0.13034 -0.06316 -0.12684 39 15 H 1S 0.07071 0.06276 0.13006 -0.02909 -0.11221 40 16 H 1S 0.07887 0.03202 -0.02006 0.19529 0.00352 41 17 S 1S 0.57419 -0.15241 -0.08832 0.02187 0.06610 42 1PX -0.05125 0.11360 0.18562 0.14057 0.07112 43 1PY 0.06721 0.00459 0.12776 -0.09942 0.12192 44 1PZ 0.23579 -0.07903 -0.09882 -0.00699 -0.05450 45 1D 0 -0.00364 -0.00592 -0.01743 -0.00589 -0.01520 46 1D+1 -0.04779 0.02847 0.03677 0.02839 0.00841 47 1D-1 -0.00692 0.00252 0.00421 -0.00691 -0.00312 48 1D+2 0.02413 -0.01125 -0.02689 -0.00096 -0.02386 49 1D-2 0.00738 -0.00015 0.01539 -0.01637 0.01550 50 18 O 1S 0.47038 -0.24421 -0.33608 -0.18698 -0.13298 51 1PX 0.21762 -0.08182 -0.08822 -0.02087 -0.01673 52 1PY 0.00879 0.00104 0.02101 -0.02020 0.02142 53 1PZ -0.16653 0.07857 0.09282 0.04592 0.01480 54 19 O 1S 0.32437 0.07923 0.59713 -0.20635 0.41899 55 1PX 0.00071 0.07352 0.13744 -0.01274 -0.07837 56 1PY -0.12123 0.02224 -0.00712 -0.02891 -0.08753 57 1PZ 0.09590 0.03310 0.14164 -0.03830 -0.01338 6 7 8 9 10 O O O O O Eigenvalues -- -0.91673 -0.87000 -0.80694 -0.78787 -0.71641 1 1 C 1S -0.28703 -0.14619 -0.15197 0.30061 -0.08857 2 1PX -0.13720 0.12511 -0.20318 -0.07314 0.25779 3 1PY 0.02349 0.02717 -0.04599 0.17445 -0.01066 4 1PZ 0.01763 -0.01251 0.02569 0.01942 -0.02298 5 2 C 1S 0.05682 -0.17339 0.25408 -0.09595 -0.17864 6 1PX -0.13361 -0.18472 -0.06768 0.15520 -0.13891 7 1PY 0.02205 0.13587 -0.00433 0.31347 -0.07399 8 1PZ 0.01785 0.03742 0.02035 -0.00035 0.03978 9 3 C 1S 0.03804 -0.19600 -0.10108 -0.27453 0.12798 10 1PX 0.16204 -0.19736 -0.00122 0.07483 0.12841 11 1PY -0.00849 -0.07619 0.25826 -0.21597 -0.11419 12 1PZ -0.01757 0.03065 -0.00462 -0.03355 -0.04559 13 4 C 1S 0.32380 -0.12598 -0.09549 0.30201 0.15642 14 1PX 0.07452 0.14321 0.21457 0.09923 -0.21976 15 1PY -0.00018 -0.05844 0.04708 -0.17915 0.00724 16 1PZ -0.00819 -0.01999 -0.03026 -0.02773 0.02225 17 5 C 1S 0.17631 0.28056 0.23752 -0.01770 -0.21941 18 1PX -0.10663 0.14615 0.04370 -0.16228 -0.08421 19 1PY -0.16706 0.07089 -0.06227 -0.24047 0.11834 20 1PZ 0.00229 -0.01265 -0.01120 0.00257 0.01725 21 6 C 1S -0.28161 0.24806 -0.14402 -0.21357 0.20145 22 1PX 0.03765 0.12613 0.02550 -0.12820 0.07094 23 1PY -0.14866 -0.12477 -0.20584 0.14110 0.16126 24 1PZ -0.01413 -0.02345 -0.01593 0.02445 0.00484 25 7 H 1S -0.12456 -0.03938 -0.11005 0.23383 -0.02779 26 8 H 1S 0.14143 -0.02960 -0.08506 0.23684 0.07995 27 9 H 1S 0.08696 0.16960 0.14880 0.00055 -0.18706 28 10 H 1S -0.13972 0.15047 -0.09797 -0.13270 0.17185 29 11 C 1S -0.28676 0.31361 -0.14196 0.07441 -0.24166 30 1PX 0.05841 -0.08874 -0.14999 -0.15347 0.05039 31 1PY -0.01341 -0.04471 0.14050 -0.10893 0.12975 32 1PZ 0.02107 0.02318 -0.06150 -0.02971 -0.11066 33 12 H 1S -0.11921 0.16345 -0.08576 0.03906 -0.18523 34 13 C 1S 0.31053 0.33310 -0.01357 0.07124 0.21293 35 1PX -0.00168 -0.02231 0.18106 0.04605 -0.06380 36 1PY 0.03847 0.07003 -0.11181 0.11506 0.06731 37 1PZ 0.00349 0.05460 0.10441 0.03121 0.19303 38 14 H 1S 0.15127 0.17109 -0.06177 0.10110 0.10236 39 15 H 1S 0.13596 0.17826 0.01071 0.03742 0.21803 40 16 H 1S -0.12411 0.16187 -0.12588 0.10699 -0.16385 41 17 S 1S -0.20954 0.00603 0.35371 0.19692 0.25820 42 1PX -0.19607 0.07568 0.12614 0.06251 -0.00120 43 1PY -0.01402 -0.17736 0.06914 -0.03579 0.08581 44 1PZ 0.04183 0.06664 -0.04774 -0.01063 -0.03124 45 1D 0 0.01993 0.00822 -0.01537 -0.00484 -0.00505 46 1D+1 -0.03286 0.02205 0.01751 0.01247 -0.00231 47 1D-1 0.01439 -0.00148 -0.00643 -0.00707 0.01451 48 1D+2 0.02436 0.01440 -0.01969 -0.01308 -0.00416 49 1D-2 0.00110 -0.02689 0.01248 -0.00625 0.01045 50 18 O 1S 0.31406 -0.07832 -0.33253 -0.20448 -0.23220 51 1PX -0.00813 0.01853 0.07707 0.05533 0.09311 52 1PY 0.00214 -0.04314 0.02074 -0.01352 0.04745 53 1PZ -0.02552 0.02751 -0.05330 -0.03205 -0.10493 54 19 O 1S -0.08164 -0.24109 -0.18896 -0.03717 -0.21663 55 1PX 0.12558 0.14563 -0.12045 -0.04655 -0.07209 56 1PY 0.17246 0.12108 -0.27938 -0.04140 -0.12830 57 1PZ 0.09064 0.11305 -0.06068 -0.01224 0.11146 11 12 13 14 15 O O O O O Eigenvalues -- -0.65332 -0.62093 -0.60930 -0.58626 -0.56339 1 1 C 1S 0.03856 0.00071 0.09828 0.15340 -0.04268 2 1PX 0.01339 0.08710 0.26105 0.02153 -0.09913 3 1PY 0.25877 0.11419 0.00208 0.28916 -0.06193 4 1PZ 0.03405 -0.07934 0.00704 0.01124 0.08538 5 2 C 1S 0.06882 0.06145 -0.07105 -0.17185 0.13833 6 1PX -0.17987 -0.16736 -0.08904 0.11997 0.11035 7 1PY 0.12334 -0.05288 -0.20610 -0.14747 -0.10542 8 1PZ 0.07950 -0.15598 0.08156 -0.02476 0.11182 9 3 C 1S 0.06731 0.02080 -0.04978 0.24098 -0.01278 10 1PX -0.20587 -0.05651 -0.10248 -0.10642 0.13909 11 1PY -0.07924 0.11062 0.20069 -0.03967 0.13047 12 1PZ 0.06004 -0.13028 0.11329 0.00712 0.19611 13 4 C 1S 0.02853 0.07723 0.02624 -0.15242 0.04466 14 1PX -0.04226 0.01748 0.28554 -0.02477 -0.05340 15 1PY -0.25424 -0.16370 -0.03811 0.20112 -0.19299 16 1PZ 0.00355 -0.07823 0.00026 0.01498 0.10871 17 5 C 1S 0.04384 -0.03943 0.01462 0.16545 -0.07915 18 1PX 0.23807 0.04762 -0.18854 0.20299 0.16001 19 1PY -0.16297 -0.14703 -0.20904 -0.15630 -0.11270 20 1PZ -0.03353 -0.05031 0.02943 -0.03819 0.04214 21 6 C 1S 0.03649 0.03901 -0.04943 -0.17764 0.03589 22 1PX 0.26431 0.14691 -0.19849 -0.03465 0.24575 23 1PY 0.10024 0.17450 0.21492 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1PZ 0.00000 0.98810 38 14 H 1S 0.00000 0.00000 0.84542 39 15 H 1S 0.00000 0.00000 0.00000 0.86160 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.81136 41 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 S 1S 1.83802 42 1PX 0.00000 0.77487 43 1PY 0.00000 0.00000 0.76269 44 1PZ 0.00000 0.00000 0.00000 1.04887 45 1D 0 0.00000 0.00000 0.00000 0.00000 0.08569 46 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1D+1 0.07034 47 1D-1 0.00000 0.03364 48 1D+2 0.00000 0.00000 0.06081 49 1D-2 0.00000 0.00000 0.00000 0.10477 50 18 O 1S 0.00000 0.00000 0.00000 0.00000 1.88506 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1PX 1.49440 52 1PY 0.00000 1.70005 53 1PZ 0.00000 0.00000 1.62405 54 19 O 1S 0.00000 0.00000 0.00000 1.86900 55 1PX 0.00000 0.00000 0.00000 0.00000 1.59186 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.50870 57 1PZ 0.00000 1.58920 Gross orbital populations: 1 1 1 C 1S 1.10613 2 1PX 0.96975 3 1PY 1.06337 4 1PZ 0.98583 5 2 C 1S 1.10262 6 1PX 0.97784 7 1PY 0.98106 8 1PZ 1.03890 9 3 C 1S 1.07995 10 1PX 0.91868 11 1PY 0.94566 12 1PZ 0.95999 13 4 C 1S 1.10880 14 1PX 0.98439 15 1PY 1.07204 16 1PZ 1.04236 17 5 C 1S 1.10526 18 1PX 1.02440 19 1PY 1.00302 20 1PZ 0.97847 21 6 C 1S 1.10530 22 1PX 1.05163 23 1PY 0.99162 24 1PZ 1.01820 25 7 H 1S 0.85110 26 8 H 1S 0.84641 27 9 H 1S 0.85413 28 10 H 1S 0.84914 29 11 C 1S 1.13563 30 1PX 1.09588 31 1PY 1.17207 32 1PZ 1.20836 33 12 H 1S 0.79085 34 13 C 1S 1.09787 35 1PX 0.88609 36 1PY 1.04874 37 1PZ 0.98810 38 14 H 1S 0.84542 39 15 H 1S 0.86160 40 16 H 1S 0.81136 41 17 S 1S 1.83802 42 1PX 0.77487 43 1PY 0.76269 44 1PZ 1.04887 45 1D 0 0.08569 46 1D+1 0.07034 47 1D-1 0.03364 48 1D+2 0.06081 49 1D-2 0.10477 50 18 O 1S 1.88506 51 1PX 1.49440 52 1PY 1.70005 53 1PZ 1.62405 54 19 O 1S 1.86900 55 1PX 1.59186 56 1PY 1.50870 57 1PZ 1.58920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.125080 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.100416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.904272 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.207594 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.111147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166745 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.851095 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.846409 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854127 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849139 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.611933 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.790848 13 C 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 H 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 C 4.020796 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.845423 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.861601 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.811364 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.779696 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.703555 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 H 0.000000 11 C 0.000000 12 H 0.000000 13 C 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.558758 Mulliken charges: 1 1 C -0.125080 2 C -0.100416 3 C 0.095728 4 C -0.207594 5 C -0.111147 6 C -0.166745 7 H 0.148905 8 H 0.153591 9 H 0.145873 10 H 0.150861 11 C -0.611933 12 H 0.209152 13 C -0.020796 14 H 0.154577 15 H 0.138399 16 H 0.188636 17 S 1.220304 18 O -0.703555 19 O -0.558758 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023825 2 C -0.100416 3 C 0.095728 4 C -0.054003 5 C 0.034726 6 C -0.015884 11 C -0.214146 13 C 0.272180 17 S 1.220304 18 O -0.703555 19 O -0.558758 APT charges: 1 1 C -0.105618 2 C -0.146021 3 C 0.210391 4 C -0.271653 5 C -0.104350 6 C -0.263772 7 H 0.173431 8 H 0.180921 9 H 0.181975 10 H 0.194151 11 C -0.821006 12 H 0.207809 13 C 0.101488 14 H 0.129612 15 H 0.108396 16 H 0.214061 17 S 1.587669 18 O -0.817132 19 O -0.760375 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.067813 2 C -0.146021 3 C 0.210391 4 C -0.090732 5 C 0.077625 6 C -0.069621 11 C -0.399136 13 C 0.339496 17 S 1.587669 18 O -0.817132 19 O -0.760375 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.9704 Y= -0.9225 Z= -0.8323 Tot= 4.1602 N-N= 3.410988577200D+02 E-N=-6.104155307197D+02 KE=-3.436841040403D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.160744 -0.937662 2 O -1.111251 -1.081549 3 O -1.071000 -0.934263 4 O -1.003804 -0.991755 5 O -0.982875 -0.937127 6 O -0.916726 -0.877255 7 O -0.870000 -0.845260 8 O -0.806939 -0.725399 9 O -0.787867 -0.763316 10 O -0.716406 -0.688457 11 O -0.653320 -0.584986 12 O -0.620930 -0.557278 13 O -0.609301 -0.553351 14 O -0.586257 -0.580628 15 O -0.563391 -0.506711 16 O -0.544203 -0.498962 17 O -0.535616 -0.487229 18 O -0.528070 -0.495989 19 O -0.518419 -0.443283 20 O -0.494419 -0.437666 21 O -0.475211 -0.434425 22 O -0.468353 -0.425742 23 O -0.454677 -0.354845 24 O -0.449173 -0.417685 25 O -0.406902 -0.288849 26 O -0.399287 -0.284440 27 O -0.365649 -0.389262 28 O -0.358143 -0.384336 29 O -0.326921 -0.276495 30 V -0.004163 -0.254662 31 V -0.001273 -0.276129 32 V 0.010783 -0.144391 33 V 0.030057 -0.154873 34 V 0.044744 -0.118402 35 V 0.083890 -0.235327 36 V 0.111895 -0.148609 37 V 0.123887 -0.198446 38 V 0.133850 -0.196880 39 V 0.157426 -0.230084 40 V 0.164696 -0.216567 41 V 0.169261 -0.171527 42 V 0.174056 -0.205540 43 V 0.176346 -0.224005 44 V 0.182988 -0.226098 45 V 0.190625 -0.240608 46 V 0.195711 -0.245616 47 V 0.199532 -0.257146 48 V 0.204698 -0.250295 49 V 0.207677 -0.124640 50 V 0.209735 -0.209468 51 V 0.213649 -0.151620 52 V 0.215527 -0.228920 53 V 0.218252 -0.228652 54 V 0.221877 -0.191962 55 V 0.229597 -0.122927 56 V 0.233607 -0.106244 57 V 0.265486 -0.030358 Total kinetic energy from orbitals=-3.436841040403D+01 Exact polarizability: 142.014 3.485 102.864 -8.203 -0.306 38.573 Approx polarizability: 106.386 5.826 95.500 -10.282 -0.284 30.852 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 --- -1.1264 -0.2394 -0.0461 0.9106 1.5635 2.5494 Low frequencies --- 46.1582 115.7010 147.1544 Diagonal vibrational polarizability: 36.7967119 35.3881003 54.1914454 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 -- 46.1582 115.7010 147.1544 Red. masses -- 5.4248 4.9222 3.6132 Frc consts -- 0.0068 0.0388 0.0461 IR Inten -- 4.5120 3.4690 5.3420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.10 0.02 -0.01 -0.20 -0.09 0.01 -0.10 2 6 -0.02 -0.02 -0.06 0.02 0.00 -0.14 -0.04 -0.05 0.08 3 6 0.00 -0.02 -0.13 0.02 0.00 -0.06 0.00 -0.06 0.09 4 6 0.03 0.01 -0.05 0.04 -0.02 0.16 0.04 -0.02 0.16 5 6 0.04 0.02 0.11 0.06 -0.05 0.21 0.00 0.04 0.03 6 6 0.02 0.02 0.19 0.04 -0.03 -0.03 -0.07 0.06 -0.17 7 1 -0.03 0.00 0.16 0.02 0.00 -0.36 -0.15 0.02 -0.19 8 1 0.05 0.01 -0.11 0.05 -0.03 0.31 0.10 -0.03 0.28 9 1 0.06 0.04 0.17 0.08 -0.07 0.42 0.03 0.07 0.05 10 1 0.02 0.04 0.32 0.04 -0.04 -0.06 -0.11 0.11 -0.36 11 6 0.01 -0.09 -0.25 0.01 -0.01 -0.18 -0.01 -0.09 -0.09 12 1 0.06 -0.34 -0.25 0.00 -0.20 -0.19 -0.10 -0.26 -0.12 13 6 -0.02 -0.01 -0.14 0.06 0.03 0.01 -0.07 -0.10 0.16 14 1 -0.01 -0.02 -0.20 0.06 0.03 0.00 -0.09 -0.04 0.39 15 1 -0.05 0.05 -0.15 0.23 0.03 0.08 -0.17 -0.32 0.11 16 1 0.05 -0.01 -0.49 0.02 0.05 -0.36 0.03 -0.03 -0.27 17 16 -0.09 0.01 0.04 -0.04 0.08 -0.01 0.02 0.02 -0.05 18 8 0.14 0.12 0.29 -0.03 -0.20 0.00 0.09 0.17 0.02 19 8 -0.01 -0.05 -0.15 -0.13 0.12 0.19 0.08 -0.01 -0.04 4 5 6 A A A Frequencies -- 236.6893 270.8228 296.5526 Red. masses -- 3.9010 4.8839 5.1565 Frc consts -- 0.1288 0.2111 0.2672 IR Inten -- 13.4594 3.1955 19.9503 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.13 -0.08 0.00 -0.10 -0.11 -0.05 0.05 2 6 -0.02 0.04 0.14 -0.08 0.03 -0.06 -0.11 -0.08 -0.03 3 6 -0.04 0.05 0.15 -0.05 0.03 -0.05 -0.02 -0.09 0.02 4 6 -0.07 0.00 0.13 -0.12 -0.03 -0.10 0.02 -0.04 0.01 5 6 -0.08 -0.03 -0.12 -0.09 -0.06 0.08 -0.01 0.02 -0.05 6 6 -0.05 -0.04 -0.11 -0.09 -0.06 0.09 -0.08 0.02 0.03 7 1 0.07 -0.03 0.23 -0.05 0.00 -0.21 -0.15 -0.04 0.10 8 1 -0.10 0.00 0.24 -0.17 -0.02 -0.20 0.07 -0.05 0.03 9 1 -0.13 -0.05 -0.31 -0.08 -0.07 0.20 0.01 0.07 -0.13 10 1 -0.05 -0.06 -0.29 -0.06 -0.09 0.22 -0.10 0.07 0.06 11 6 -0.02 -0.02 -0.08 -0.01 0.06 0.10 0.03 -0.17 0.01 12 1 -0.15 -0.24 -0.12 -0.04 0.37 0.13 0.03 -0.29 0.00 13 6 0.02 0.13 -0.09 -0.09 0.00 0.07 0.03 0.12 -0.13 14 1 0.11 0.06 -0.31 -0.12 0.06 0.29 0.19 0.02 -0.46 15 1 -0.05 0.37 -0.12 -0.13 -0.21 0.06 0.17 0.49 -0.05 16 1 0.05 0.04 -0.27 -0.07 -0.04 0.41 0.04 -0.13 -0.10 17 16 0.02 0.05 -0.03 0.12 0.01 -0.08 0.15 -0.06 0.01 18 8 0.11 -0.21 0.07 0.29 -0.10 0.12 0.07 0.19 -0.08 19 8 0.04 0.02 -0.07 -0.04 0.10 -0.04 -0.21 0.13 0.16 7 8 9 A A A Frequencies -- 341.1153 351.3808 431.1502 Red. masses -- 3.8822 4.5213 3.4641 Frc consts -- 0.2662 0.3289 0.3794 IR Inten -- 7.6233 13.0720 39.4309 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.05 -0.10 -0.14 0.00 -0.15 0.01 0.01 -0.05 2 6 0.03 0.17 0.05 -0.06 -0.11 0.06 0.05 -0.07 0.14 3 6 -0.06 0.18 0.01 -0.04 -0.11 0.04 -0.04 -0.05 0.07 4 6 -0.16 0.08 -0.07 0.00 -0.02 -0.15 0.00 0.03 -0.08 5 6 -0.10 -0.06 0.07 -0.01 0.07 0.08 0.01 0.06 0.07 6 6 0.00 -0.07 0.01 -0.07 0.07 0.07 0.04 0.07 -0.03 7 1 0.16 0.05 -0.26 -0.26 0.03 -0.40 -0.08 0.03 -0.21 8 1 -0.29 0.10 -0.20 0.05 -0.01 -0.42 0.03 0.04 -0.30 9 1 -0.15 -0.15 0.19 0.04 0.11 0.19 0.02 0.05 0.17 10 1 0.04 -0.17 0.02 -0.08 0.12 0.16 0.02 0.07 -0.12 11 6 0.03 -0.08 -0.09 -0.03 -0.12 0.05 -0.10 0.02 0.00 12 1 0.06 -0.42 -0.12 -0.03 -0.30 0.03 -0.23 0.31 0.00 13 6 -0.01 0.11 0.07 0.08 0.06 -0.02 0.13 0.03 -0.01 14 1 -0.13 0.10 -0.01 0.23 0.01 -0.12 0.20 -0.08 -0.41 15 1 -0.01 0.12 0.07 -0.01 0.23 -0.06 0.18 0.41 0.01 16 1 0.23 0.00 -0.37 -0.11 -0.05 -0.15 -0.09 -0.06 0.27 17 16 0.05 -0.11 0.03 0.06 0.11 0.11 -0.09 -0.03 -0.13 18 8 -0.02 0.07 -0.05 -0.08 -0.11 -0.05 0.08 0.03 0.06 19 8 0.08 -0.11 0.07 0.19 0.00 -0.09 0.03 -0.10 0.15 10 11 12 A A A Frequencies -- 445.6567 468.6172 558.3192 Red. masses -- 3.0391 3.5930 4.0361 Frc consts -- 0.3556 0.4649 0.7413 IR Inten -- 9.9079 0.2449 5.8657 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.15 -0.01 -0.08 0.04 0.13 -0.05 0.07 2 6 0.02 0.02 0.06 -0.05 0.03 0.22 0.08 -0.04 -0.07 3 6 0.06 0.01 0.26 0.10 0.02 0.02 -0.15 -0.01 0.09 4 6 0.04 0.03 -0.02 0.08 -0.01 -0.14 -0.09 0.15 -0.06 5 6 0.05 -0.02 -0.13 0.14 -0.10 0.14 -0.03 0.09 0.10 6 6 0.08 -0.04 0.16 -0.01 -0.07 -0.14 0.19 0.07 -0.11 7 1 0.01 -0.01 -0.49 0.05 -0.08 -0.04 0.08 -0.04 0.24 8 1 -0.01 0.04 -0.21 -0.02 0.02 -0.43 -0.04 0.15 -0.26 9 1 0.00 -0.02 -0.42 0.19 -0.10 0.43 -0.11 -0.07 0.28 10 1 0.11 -0.05 0.42 -0.08 0.02 -0.45 0.18 0.02 -0.30 11 6 0.02 0.00 0.01 0.09 0.06 -0.01 -0.12 -0.15 0.10 12 1 -0.17 -0.21 -0.05 0.11 0.06 0.00 -0.20 -0.34 0.05 13 6 -0.06 -0.04 -0.02 -0.13 0.03 -0.01 0.03 -0.11 -0.06 14 1 -0.07 -0.02 0.05 -0.03 0.00 -0.08 0.02 -0.04 0.22 15 1 -0.09 -0.11 -0.03 -0.27 0.15 -0.07 0.05 -0.36 -0.05 16 1 0.11 0.07 -0.21 0.07 0.07 -0.02 -0.07 -0.09 -0.07 17 16 -0.04 0.01 -0.03 -0.01 0.00 0.02 0.02 -0.01 0.01 18 8 0.00 0.01 0.01 -0.03 0.01 -0.01 0.02 -0.02 0.00 19 8 -0.10 0.04 -0.03 -0.11 0.07 -0.08 -0.08 0.13 -0.07 13 14 15 A A A Frequencies -- 578.4861 643.3711 692.1891 Red. masses -- 5.4950 7.7113 4.5203 Frc consts -- 1.0834 1.8806 1.2760 IR Inten -- 5.6362 72.2362 23.6447 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.28 0.05 0.00 -0.03 0.05 0.05 -0.04 -0.06 2 6 0.18 -0.03 0.01 -0.05 0.04 -0.16 0.06 -0.06 0.28 3 6 0.14 -0.02 0.13 0.00 0.02 0.10 -0.08 -0.01 -0.21 4 6 -0.08 -0.25 -0.06 0.00 0.06 -0.05 -0.06 0.02 0.08 5 6 -0.22 0.02 0.08 0.05 -0.03 0.03 -0.09 0.08 -0.03 6 6 -0.17 0.06 -0.01 0.00 -0.03 -0.05 0.14 0.04 0.05 7 1 0.01 0.27 0.00 0.06 -0.05 0.32 -0.07 0.00 -0.50 8 1 -0.11 -0.22 -0.33 -0.05 0.07 -0.15 0.03 0.00 0.30 9 1 -0.11 0.15 0.10 0.04 -0.07 0.17 -0.16 -0.01 -0.18 10 1 -0.09 -0.15 -0.20 -0.01 0.01 -0.08 0.16 -0.02 0.03 11 6 0.09 0.11 -0.04 0.02 -0.01 0.08 -0.08 0.10 -0.11 12 1 0.04 -0.10 -0.06 -0.12 -0.20 0.01 0.14 0.22 -0.03 13 6 0.09 -0.19 -0.11 -0.13 -0.11 -0.06 -0.06 -0.14 -0.04 14 1 0.09 -0.17 -0.03 -0.46 -0.12 -0.31 0.07 -0.20 -0.21 15 1 0.15 -0.26 -0.07 0.00 -0.09 0.00 -0.21 0.08 -0.10 16 1 0.11 0.16 -0.24 -0.03 0.09 -0.17 -0.25 0.04 0.05 17 16 0.02 0.00 0.02 0.09 0.25 -0.01 0.10 0.03 0.07 18 8 -0.01 0.01 -0.01 0.07 0.02 -0.05 0.01 0.00 -0.03 19 8 -0.09 0.02 -0.01 -0.13 -0.44 0.12 -0.12 -0.06 -0.03 16 17 18 A A A Frequencies -- 742.8318 798.4096 831.0284 Red. masses -- 4.8012 1.2224 5.2349 Frc consts -- 1.5609 0.4591 2.1300 IR Inten -- 26.7539 49.9514 8.1559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.12 0.03 0.00 0.00 0.05 -0.06 0.15 0.03 2 6 -0.07 -0.06 -0.14 0.00 0.01 -0.04 0.07 -0.02 0.08 3 6 -0.01 -0.03 0.14 -0.01 0.00 -0.02 -0.10 0.08 -0.06 4 6 0.01 0.04 -0.01 0.00 0.01 0.05 0.05 0.27 -0.01 5 6 0.05 0.02 0.03 0.02 -0.01 0.06 0.22 -0.17 -0.06 6 6 0.01 0.01 -0.01 -0.01 -0.01 0.06 -0.27 -0.12 0.04 7 1 -0.14 -0.11 0.14 -0.03 0.02 -0.34 0.02 0.14 -0.22 8 1 -0.01 0.06 -0.35 -0.06 0.04 -0.40 -0.12 0.25 0.28 9 1 0.02 0.01 -0.08 -0.06 0.03 -0.54 0.23 -0.13 0.05 10 1 -0.07 0.15 -0.11 -0.08 0.04 -0.55 -0.31 0.02 0.02 11 6 -0.20 0.37 -0.16 0.01 -0.05 -0.03 -0.11 0.00 0.05 12 1 -0.25 0.05 -0.16 0.04 0.15 0.00 -0.09 -0.19 0.03 13 6 0.02 0.00 -0.01 0.01 0.01 -0.02 0.14 -0.19 -0.09 14 1 0.02 0.02 0.08 -0.07 0.05 0.08 0.21 -0.18 -0.04 15 1 0.13 -0.08 0.04 0.05 -0.10 0.01 0.20 -0.20 -0.05 16 1 -0.20 0.39 -0.39 -0.01 -0.11 0.18 -0.07 0.05 -0.12 17 16 0.09 -0.10 0.06 0.00 0.01 0.01 0.01 -0.01 0.00 18 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 19 8 0.06 -0.01 0.02 0.01 -0.01 0.01 -0.01 0.03 0.01 19 20 21 A A A Frequencies -- 862.7466 881.3092 902.3519 Red. masses -- 1.7941 2.9488 1.4700 Frc consts -- 0.7868 1.3494 0.7052 IR Inten -- 82.8796 5.0205 11.7156 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.03 -0.08 -0.16 -0.04 0.02 0.05 -0.10 2 6 -0.02 -0.03 -0.01 -0.06 -0.07 0.00 0.02 0.00 0.02 3 6 0.00 0.03 -0.08 0.01 0.10 0.04 -0.02 0.00 -0.07 4 6 -0.01 -0.01 -0.03 -0.06 0.14 0.06 0.03 -0.01 0.09 5 6 -0.03 0.02 0.02 -0.09 0.02 0.02 0.03 -0.02 0.06 6 6 0.03 0.02 0.05 -0.02 0.01 -0.03 -0.01 0.00 -0.04 7 1 -0.11 -0.04 -0.25 -0.18 -0.15 0.27 0.11 0.01 0.53 8 1 0.01 -0.02 0.19 -0.23 0.17 -0.21 -0.06 0.03 -0.54 9 1 -0.05 0.03 -0.15 -0.18 -0.09 -0.04 -0.01 0.03 -0.41 10 1 -0.03 0.07 -0.35 -0.03 0.07 0.20 0.04 -0.05 0.24 11 6 0.05 0.09 0.17 0.22 0.02 -0.06 -0.04 0.01 0.06 12 1 0.21 -0.51 0.11 0.24 0.27 -0.02 0.08 -0.19 0.05 13 6 0.01 -0.02 0.02 0.08 -0.15 -0.02 -0.03 -0.02 0.04 14 1 0.08 -0.05 -0.07 0.30 -0.19 -0.10 0.09 -0.07 -0.13 15 1 0.03 0.07 0.03 0.10 0.00 -0.01 -0.09 0.18 0.00 16 1 0.07 0.29 -0.49 0.42 -0.06 0.17 -0.11 0.07 -0.13 17 16 -0.03 -0.01 -0.04 -0.02 0.02 0.00 0.00 0.00 -0.01 18 8 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 19 8 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.01 22 23 24 A A A Frequencies -- 949.1248 971.5964 984.8613 Red. masses -- 1.5611 1.7184 1.7034 Frc consts -- 0.8286 0.9557 0.9734 IR Inten -- 8.7958 6.7508 0.6985 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.08 -0.05 -0.04 -0.09 -0.02 0.00 -0.10 2 6 -0.01 -0.01 -0.04 0.01 0.01 0.11 0.01 0.00 0.05 3 6 0.00 0.01 0.05 0.00 -0.01 0.00 0.00 -0.01 -0.02 4 6 0.00 0.02 -0.11 -0.02 0.00 -0.08 0.01 -0.01 0.08 5 6 0.01 -0.02 0.05 0.01 0.01 0.09 -0.02 0.02 -0.14 6 6 0.01 0.00 0.09 -0.01 -0.01 0.00 0.01 -0.01 0.15 7 1 0.08 0.01 0.37 0.01 -0.06 0.40 0.04 -0.03 0.40 8 1 0.03 -0.02 0.47 0.07 -0.03 0.35 -0.02 0.02 -0.28 9 1 -0.03 0.00 -0.24 -0.05 0.05 -0.43 0.07 -0.03 0.55 10 1 -0.03 -0.02 -0.46 -0.04 0.07 0.03 -0.08 0.06 -0.57 11 6 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 0.01 12 1 -0.17 0.11 -0.05 0.01 0.00 0.00 0.07 -0.03 0.02 13 6 -0.05 -0.06 0.07 0.08 0.08 -0.10 0.03 0.02 -0.03 14 1 0.20 -0.16 -0.24 -0.24 0.21 0.33 -0.07 0.06 0.10 15 1 -0.13 0.33 0.02 0.13 -0.46 -0.05 0.03 -0.14 -0.02 16 1 0.08 -0.05 0.08 0.01 0.01 -0.02 -0.04 0.01 -0.02 17 16 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 18 8 -0.02 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 19 8 0.01 0.02 -0.02 -0.02 -0.03 0.02 -0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1048.1990 1068.0028 1084.6931 Red. masses -- 1.8455 6.4718 2.4095 Frc consts -- 1.1947 4.3493 1.6703 IR Inten -- 79.0468 150.9991 78.7493 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.00 -0.12 -0.01 0.01 0.04 0.01 0.01 2 6 0.04 0.06 -0.01 0.07 0.11 0.02 -0.02 -0.06 -0.04 3 6 0.05 -0.08 0.06 0.08 -0.10 -0.02 -0.02 0.00 0.06 4 6 -0.08 0.04 -0.01 -0.11 0.03 0.02 0.03 0.05 -0.01 5 6 0.03 0.06 0.01 0.03 0.11 0.01 -0.02 -0.03 0.00 6 6 0.02 -0.07 -0.01 0.03 -0.11 -0.01 -0.03 0.03 0.01 7 1 0.15 -0.01 0.02 0.24 -0.06 0.00 -0.08 0.03 -0.01 8 1 0.09 0.02 0.08 0.21 0.00 -0.05 -0.11 0.05 0.07 9 1 -0.13 -0.15 0.00 -0.19 -0.19 0.00 0.00 0.00 0.01 10 1 -0.03 0.05 0.00 -0.11 0.21 0.03 0.03 -0.11 -0.02 11 6 0.01 -0.02 -0.03 0.04 -0.01 0.03 0.03 -0.01 -0.03 12 1 0.65 0.06 0.12 0.10 -0.11 0.03 0.59 0.06 0.11 13 6 -0.06 -0.04 -0.02 -0.03 -0.07 -0.01 0.16 0.10 0.13 14 1 -0.10 -0.04 -0.15 -0.36 -0.05 -0.34 0.33 0.05 0.23 15 1 0.09 0.09 0.04 0.29 0.03 0.12 -0.20 0.01 -0.04 16 1 -0.60 0.03 -0.04 -0.20 0.03 -0.10 -0.52 0.04 -0.06 17 16 -0.05 -0.01 0.03 0.15 0.00 -0.15 0.03 0.00 -0.03 18 8 0.08 0.00 -0.07 -0.33 0.00 0.29 -0.05 0.00 0.05 19 8 0.04 0.03 0.02 0.04 0.04 0.01 -0.13 -0.08 -0.09 28 29 30 A A A Frequencies -- 1104.0274 1131.4211 1150.4654 Red. masses -- 2.5085 1.3016 1.4232 Frc consts -- 1.8014 0.9817 1.1099 IR Inten -- 7.1416 20.6108 8.3562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.02 0.01 0.00 0.00 0.05 -0.08 -0.01 2 6 0.07 0.07 -0.02 0.01 -0.02 0.02 -0.03 0.01 0.01 3 6 0.02 -0.11 -0.05 -0.01 0.01 0.00 -0.02 0.03 0.01 4 6 -0.08 0.03 0.03 0.01 -0.01 0.00 0.06 0.04 -0.01 5 6 0.02 0.11 0.01 0.01 -0.03 0.00 -0.08 0.06 0.01 6 6 -0.02 -0.12 -0.01 0.01 0.02 0.00 -0.09 -0.03 0.01 7 1 0.39 -0.06 -0.07 -0.18 0.02 0.03 0.46 -0.13 -0.06 8 1 0.43 -0.02 -0.11 -0.13 0.00 0.02 0.40 0.00 -0.04 9 1 -0.15 -0.12 0.00 0.03 0.01 0.00 0.27 0.51 0.00 10 1 -0.12 0.14 0.02 -0.01 0.05 0.01 0.08 -0.42 -0.03 11 6 0.04 0.03 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.50 0.02 -0.11 -0.04 0.03 -0.01 0.12 -0.02 0.03 13 6 0.12 0.04 0.12 0.03 0.01 0.09 -0.01 -0.02 0.00 14 1 0.21 -0.02 0.04 -0.48 -0.01 -0.34 -0.07 -0.02 -0.08 15 1 -0.09 0.10 0.01 0.68 0.01 0.34 0.15 -0.03 0.07 16 1 0.33 0.01 -0.03 0.00 -0.01 0.01 -0.03 -0.01 0.03 17 16 -0.02 0.00 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 18 8 0.05 0.00 -0.05 0.02 0.00 -0.02 0.00 0.00 0.00 19 8 -0.10 -0.04 -0.09 -0.04 0.01 -0.09 0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1156.8563 1199.9347 1236.7573 Red. masses -- 1.4206 1.1319 1.2291 Frc consts -- 1.1202 0.9602 1.1077 IR Inten -- 9.1307 54.9161 25.8853 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.07 0.00 -0.01 2 6 0.00 0.09 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 3 6 0.02 0.07 0.01 0.02 0.00 -0.02 -0.06 0.02 0.02 4 6 -0.03 -0.09 0.00 0.01 0.01 0.01 0.04 -0.01 -0.01 5 6 0.03 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.05 0.00 6 6 0.01 0.02 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 7 1 0.32 -0.10 -0.05 0.05 -0.01 -0.01 0.30 -0.02 -0.04 8 1 -0.39 -0.04 0.05 -0.20 0.03 0.00 0.37 -0.05 -0.04 9 1 0.29 0.37 -0.01 0.04 0.08 0.00 -0.20 -0.28 0.01 10 1 -0.23 0.59 0.07 0.03 -0.08 -0.01 -0.22 0.50 0.06 11 6 -0.05 -0.03 0.00 0.06 -0.06 0.04 -0.03 -0.02 0.01 12 1 0.02 -0.08 0.01 -0.37 0.57 -0.02 0.26 0.33 0.09 13 6 0.04 -0.05 0.01 0.00 -0.01 -0.01 -0.03 0.01 -0.01 14 1 0.15 -0.07 -0.03 -0.01 0.01 0.03 -0.03 0.01 0.02 15 1 -0.03 0.00 -0.02 0.00 0.02 -0.01 0.06 0.00 0.03 16 1 -0.14 -0.06 0.10 -0.34 0.19 -0.56 0.26 0.07 -0.26 17 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1245.9276 1265.1687 1268.5886 Red. masses -- 1.2913 1.2160 1.1295 Frc consts -- 1.1810 1.1468 1.0709 IR Inten -- 29.8942 18.3528 26.3809 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.04 0.03 0.00 0.03 -0.01 0.00 2 6 0.08 -0.02 -0.02 -0.03 0.02 0.02 0.01 -0.02 -0.01 3 6 -0.06 -0.05 0.02 0.01 -0.02 0.00 -0.01 -0.01 0.00 4 6 -0.08 0.01 0.01 -0.02 -0.02 0.00 0.01 0.02 0.00 5 6 0.04 0.01 0.00 0.04 0.02 0.00 -0.02 -0.01 0.00 6 6 0.01 -0.05 0.00 0.04 0.00 -0.01 -0.02 0.00 0.00 7 1 -0.29 0.04 0.04 0.13 0.01 0.00 0.05 -0.02 0.00 8 1 -0.07 0.01 0.01 -0.17 0.00 0.03 -0.01 0.02 0.00 9 1 0.34 0.42 -0.01 0.05 0.03 0.00 -0.02 0.00 0.00 10 1 0.00 -0.01 0.00 0.12 -0.20 -0.02 -0.07 0.12 0.02 11 6 -0.02 0.00 0.00 -0.05 -0.01 0.01 0.04 0.02 -0.01 12 1 0.31 0.26 0.09 0.18 0.11 0.06 -0.10 -0.13 -0.04 13 6 0.01 0.01 0.02 -0.05 -0.01 -0.04 0.04 -0.06 -0.03 14 1 -0.27 0.05 -0.05 0.40 0.03 0.47 -0.45 0.17 0.48 15 1 -0.27 0.11 -0.10 0.50 0.27 0.21 -0.06 0.67 -0.03 16 1 0.45 0.04 -0.21 0.28 0.01 -0.09 -0.14 -0.01 0.10 17 16 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 19 8 0.00 0.01 0.00 -0.02 -0.03 -0.02 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1272.9235 1294.1913 1354.1335 Red. masses -- 1.8443 1.5732 4.1422 Frc consts -- 1.7607 1.5525 4.4751 IR Inten -- 24.0766 39.7219 5.3166 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.06 0.01 0.01 0.08 -0.15 -0.02 2 6 -0.05 0.16 0.01 -0.09 0.03 0.00 0.20 -0.03 -0.02 3 6 0.04 0.12 0.00 0.05 0.00 0.00 0.25 0.04 -0.04 4 6 0.00 -0.06 0.00 0.05 -0.03 -0.01 0.14 0.09 -0.01 5 6 0.00 -0.02 0.00 0.02 0.03 0.00 -0.12 0.15 0.02 6 6 0.02 -0.01 0.00 0.01 0.05 0.00 -0.16 -0.09 0.01 7 1 -0.63 0.05 0.08 0.39 -0.04 -0.05 -0.47 -0.08 0.05 8 1 0.65 -0.12 -0.09 -0.34 0.01 0.04 -0.44 0.15 0.07 9 1 -0.01 -0.04 0.00 -0.21 -0.28 0.01 -0.34 -0.17 0.03 10 1 0.05 -0.08 -0.01 0.17 -0.33 -0.04 -0.23 0.09 0.03 11 6 -0.08 -0.06 0.01 -0.10 -0.02 0.01 -0.20 -0.07 0.02 12 1 0.05 0.13 0.04 0.19 0.09 0.07 0.05 0.03 0.05 13 6 0.09 -0.09 0.00 0.12 -0.05 0.02 -0.09 0.06 0.02 14 1 0.03 -0.03 0.08 -0.40 0.02 -0.16 0.07 0.03 0.07 15 1 -0.01 0.15 -0.03 -0.27 0.01 -0.13 -0.01 0.09 0.03 16 1 -0.07 0.00 -0.10 0.30 -0.01 -0.08 0.17 -0.05 -0.03 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 19 8 -0.01 0.00 -0.01 0.00 0.02 0.00 -0.02 -0.01 -0.01 40 41 42 A A A Frequencies -- 1490.1854 1532.3410 1638.7708 Red. masses -- 4.9345 5.0448 10.4076 Frc consts -- 6.4562 6.9792 16.4678 IR Inten -- 14.7290 38.8898 4.0292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.18 -0.01 -0.21 -0.02 0.02 -0.15 0.21 0.03 2 6 0.26 0.04 -0.03 0.16 -0.23 -0.03 -0.05 -0.38 -0.02 3 6 -0.23 0.11 0.04 0.25 0.20 -0.03 -0.13 0.47 0.05 4 6 -0.04 -0.18 -0.01 -0.21 0.07 0.03 0.13 -0.19 -0.03 5 6 0.24 0.13 -0.02 0.01 -0.19 -0.01 0.07 0.33 0.01 6 6 -0.19 0.18 0.03 0.06 0.18 0.01 0.16 -0.45 -0.05 7 1 0.04 -0.16 -0.01 0.46 -0.10 -0.06 0.09 0.09 0.00 8 1 -0.04 -0.15 0.00 0.49 -0.01 -0.06 -0.02 -0.08 0.00 9 1 -0.23 -0.47 0.00 0.20 0.13 -0.02 -0.11 -0.02 0.01 10 1 0.13 -0.52 -0.05 0.16 -0.15 -0.03 -0.07 0.12 0.02 11 6 0.08 0.00 -0.01 -0.09 -0.06 0.01 0.01 -0.03 -0.01 12 1 0.01 0.04 0.00 -0.08 -0.01 -0.02 -0.03 0.04 -0.01 13 6 -0.07 0.02 0.01 -0.04 0.06 0.02 0.00 0.03 0.00 14 1 0.07 -0.01 0.04 -0.15 0.05 0.03 -0.17 0.03 0.02 15 1 -0.02 0.08 0.00 -0.08 0.06 -0.03 -0.04 0.00 -0.02 16 1 -0.12 0.01 0.00 -0.13 -0.03 0.03 -0.23 0.01 0.04 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 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1649.8809 2652.8898 2655.1706 Red. masses -- 10.9578 1.0843 1.0856 Frc consts -- 17.5743 4.4959 4.5092 IR Inten -- 16.7842 64.9586 90.4471 Atom AN X Y Z X Y Z X Y Z 1 6 0.47 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.37 -0.20 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.25 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.47 -0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.23 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.22 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.13 0.04 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 8 1 0.14 -0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.01 -0.13 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.03 -0.01 0.01 0.01 -0.03 -0.07 0.00 -0.02 -0.03 12 1 -0.04 -0.02 -0.03 -0.16 -0.08 0.71 -0.07 -0.04 0.33 13 6 0.03 0.00 -0.01 -0.01 -0.02 0.03 0.03 0.04 -0.06 14 1 -0.12 0.02 -0.01 0.04 0.24 -0.04 -0.08 -0.52 0.10 15 1 0.02 -0.07 0.02 0.13 -0.01 -0.32 -0.28 0.01 0.67 16 1 0.01 0.00 0.02 0.04 0.51 0.15 0.02 0.24 0.07 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2719.9628 2734.2758 2747.4147 Red. masses -- 1.0459 1.0503 1.0696 Frc consts -- 4.5589 4.6264 4.7569 IR Inten -- 60.5115 89.8160 13.9267 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 2 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 7 1 -0.01 -0.06 0.00 0.00 0.01 0.00 0.07 0.52 0.02 8 1 0.00 0.00 0.00 -0.01 -0.12 -0.01 0.04 0.34 0.02 9 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.45 -0.33 -0.08 10 1 0.00 0.00 0.00 0.02 0.01 0.00 -0.48 -0.21 0.04 11 6 0.00 0.00 0.00 -0.01 -0.06 0.02 0.00 0.00 0.00 12 1 0.01 0.00 -0.04 0.12 0.03 -0.57 0.01 0.00 -0.03 13 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.15 0.76 -0.19 -0.01 -0.05 0.01 0.01 0.03 -0.01 15 1 -0.22 -0.03 0.54 0.02 0.00 -0.04 -0.01 0.00 0.02 16 1 0.00 0.06 0.02 0.04 0.74 0.27 0.00 0.05 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 -- 2752.0861 2757.7882 2766.7476 Red. masses -- 1.0703 1.0717 1.0791 Frc consts -- 4.7761 4.8024 4.8670 IR Inten -- 64.8977 213.2294 135.7616 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.01 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 5 6 0.04 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.03 0.01 6 6 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.04 -0.02 0.00 7 1 0.09 0.69 0.03 0.04 0.31 0.01 0.04 0.35 0.01 8 1 -0.04 -0.32 -0.02 0.08 0.71 0.04 -0.06 -0.49 -0.03 9 1 -0.48 0.36 0.09 -0.15 0.11 0.03 0.41 -0.31 -0.07 10 1 -0.15 -0.07 0.01 0.53 0.23 -0.05 0.54 0.23 -0.05 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.03 -0.01 0.00 0.01 0.00 0.01 0.03 -0.01 15 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.02 16 1 0.00 -0.04 -0.01 0.00 0.06 0.02 0.00 -0.06 -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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 -- 744.076132621.055713181.30595 X 0.99998 -0.00026 -0.00617 Y 0.00032 0.99996 0.00942 Z 0.00616 -0.00943 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.11640 0.03305 0.02723 Rotational constants (GHZ): 2.42548 0.68856 0.56730 Zero-point vibrational energy 356047.1 (Joules/Mol) 85.09730 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 66.41 166.47 211.72 340.54 389.65 (Kelvin) 426.67 490.79 505.56 620.33 641.20 674.23 803.30 832.31 925.67 995.90 1068.77 1148.73 1195.66 1241.30 1268.01 1298.28 1365.58 1397.91 1416.99 1508.12 1536.62 1560.63 1588.45 1627.86 1655.26 1664.46 1726.44 1779.42 1792.61 1820.29 1825.21 1831.45 1862.05 1948.29 2144.04 2204.69 2357.82 2373.81 3816.91 3820.19 3913.41 3934.01 3952.91 3959.63 3967.84 3980.73 Zero-point correction= 0.135611 (Hartree/Particle) Thermal correction to Energy= 0.145000 Thermal correction to Enthalpy= 0.145944 Thermal correction to Gibbs Free Energy= 0.100423 Sum of electronic and zero-point Energies= 0.056643 Sum of electronic and thermal Energies= 0.066032 Sum of electronic and thermal Enthalpies= 0.066976 Sum of electronic and thermal Free Energies= 0.021455 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.989 36.541 95.808 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.207 Vibrational 89.211 30.579 24.335 Vibration 1 0.595 1.979 4.976 Vibration 2 0.608 1.936 3.171 Vibration 3 0.617 1.906 2.709 Vibration 4 0.656 1.785 1.828 Vibration 5 0.675 1.727 1.591 Vibration 6 0.690 1.680 1.436 Vibration 7 0.721 1.593 1.207 Vibration 8 0.728 1.572 1.160 Vibration 9 0.792 1.402 0.855 Vibration 10 0.805 1.370 0.809 Vibration 11 0.826 1.320 0.741 Vibration 12 0.914 1.122 0.527 Vibration 13 0.935 1.078 0.488 Q Log10(Q) Ln(Q) Total Bot 0.643947D-46 -46.191150 -106.359052 Total V=0 0.153296D+17 16.185530 37.268560 Vib (Bot) 0.843607D-60 -60.073860 -138.325174 Vib (Bot) 1 0.448018D+01 0.651296 1.499664 Vib (Bot) 2 0.176798D+01 0.247478 0.569840 Vib (Bot) 3 0.137905D+01 0.139581 0.321398 Vib (Bot) 4 0.829674D+00 -0.081093 -0.186722 Vib (Bot) 5 0.713309D+00 -0.146722 -0.337840 Vib (Bot) 6 0.642531D+00 -0.192106 -0.442341 Vib (Bot) 7 0.543963D+00 -0.264431 -0.608875 Vib (Bot) 8 0.524599D+00 -0.280173 -0.645121 Vib (Bot) 9 0.403763D+00 -0.393874 -0.906928 Vib (Bot) 10 0.386150D+00 -0.413244 -0.951530 Vib (Bot) 11 0.360359D+00 -0.443264 -1.020654 Vib (Bot) 12 0.278831D+00 -0.554659 -1.277149 Vib (Bot) 13 0.263815D+00 -0.578701 -1.332508 Vib (V=0) 0.200826D+03 2.302820 5.302439 Vib (V=0) 1 0.500800D+01 0.699664 1.611036 Vib (V=0) 2 0.233733D+01 0.368719 0.849008 Vib (V=0) 3 0.196690D+01 0.293782 0.676458 Vib (V=0) 4 0.146869D+01 0.166930 0.384370 Vib (V=0) 5 0.137110D+01 0.137068 0.315611 Vib (V=0) 6 0.131415D+01 0.118646 0.273193 Vib (V=0) 7 0.123885D+01 0.093018 0.214181 Vib (V=0) 8 0.122471D+01 0.088033 0.202704 Vib (V=0) 9 0.114267D+01 0.057921 0.133367 Vib (V=0) 10 0.113175D+01 0.053752 0.123768 Vib (V=0) 11 0.111633D+01 0.047791 0.110044 Vib (V=0) 12 0.107249D+01 0.030394 0.069985 Vib (V=0) 13 0.106533D+01 0.027484 0.063285 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.891653D+06 5.950196 13.700832 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004189 -0.000007396 0.000013112 2 6 0.000051471 -0.000024586 0.000005029 3 6 -0.000035102 0.000022326 -0.000010276 4 6 0.000033486 0.000000270 0.000008957 5 6 -0.000006448 -0.000006355 -0.000006902 6 6 -0.000009506 0.000004309 -0.000007081 7 1 -0.000001832 -0.000001632 -0.000002578 8 1 0.000000749 -0.000003952 -0.000002534 9 1 -0.000000197 0.000002762 0.000001344 10 1 -0.000000979 -0.000003510 0.000000679 11 6 -0.000004192 -0.000024185 0.000005544 12 1 -0.000008034 0.000016224 -0.000005176 13 6 -0.000060482 0.000054341 0.000027290 14 1 0.000016350 -0.000009550 -0.000017591 15 1 0.000011951 -0.000018109 -0.000015291 16 1 0.000007186 0.000006607 -0.000005632 17 16 0.000021981 0.000020248 -0.000002090 18 8 0.000005020 0.000011448 0.000001313 19 8 -0.000017233 -0.000039260 0.000011883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060482 RMS 0.000018631 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036074 RMS 0.000008126 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00110 0.00604 0.00682 0.01161 0.01233 Eigenvalues --- 0.01781 0.01823 0.02267 0.02699 0.02777 Eigenvalues --- 0.02997 0.03304 0.03745 0.04166 0.04467 Eigenvalues --- 0.06088 0.07070 0.08311 0.08370 0.08940 Eigenvalues --- 0.09099 0.10927 0.11037 0.11094 0.11838 Eigenvalues --- 0.14164 0.14528 0.15188 0.15632 0.16196 Eigenvalues --- 0.16384 0.19369 0.21230 0.24579 0.25086 Eigenvalues --- 0.25227 0.25794 0.26356 0.26460 0.27383 Eigenvalues --- 0.27934 0.28122 0.33882 0.38444 0.40298 Eigenvalues --- 0.48160 0.49192 0.52694 0.53122 0.53608 Eigenvalues --- 0.68711 Angle between quadratic step and forces= 60.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022776 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64719 -0.00001 0.00000 0.00000 0.00000 2.64719 R2 2.63829 -0.00001 0.00000 -0.00004 -0.00004 2.63825 R3 2.05886 0.00000 0.00000 0.00000 0.00000 2.05886 R4 2.66183 -0.00001 0.00000 -0.00006 -0.00006 2.66178 R5 2.83872 0.00004 0.00000 0.00016 0.00016 2.83888 R6 2.65581 0.00003 0.00000 0.00009 0.00009 2.65590 R7 2.80360 0.00000 0.00000 -0.00001 -0.00001 2.80359 R8 2.63730 -0.00001 0.00000 -0.00005 -0.00005 2.63724 R9 2.05670 0.00000 0.00000 0.00001 0.00001 2.05672 R10 2.64466 0.00000 0.00000 0.00003 0.00003 2.64469 R11 2.05841 0.00000 0.00000 0.00000 0.00000 2.05841 R12 2.05686 0.00000 0.00000 -0.00001 -0.00001 2.05685 R13 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10314 R14 2.08988 0.00000 0.00000 -0.00004 -0.00004 2.08984 R15 3.47986 -0.00001 0.00000 -0.00001 -0.00001 3.47985 R16 2.09527 0.00000 0.00000 -0.00002 -0.00002 2.09525 R17 2.09212 -0.00002 0.00000 -0.00011 -0.00011 2.09201 R18 2.70752 0.00000 0.00000 0.00003 0.00003 2.70755 R19 2.76837 0.00000 0.00000 0.00001 0.00001 2.76838 R20 3.17332 -0.00004 0.00000 -0.00019 -0.00019 3.17314 A1 2.09845 0.00000 0.00000 -0.00001 -0.00001 2.09843 A2 2.09336 0.00000 0.00000 -0.00002 -0.00002 2.09334 A3 2.09138 0.00000 0.00000 0.00003 0.00003 2.09141 A4 2.09506 0.00001 0.00000 0.00005 0.00004 2.09510 A5 2.10690 0.00000 0.00000 -0.00006 -0.00006 2.10684 A6 2.08056 0.00000 0.00000 0.00001 0.00001 2.08057 A7 2.08230 -0.00001 0.00000 -0.00004 -0.00004 2.08226 A8 2.10387 0.00000 0.00000 0.00003 0.00003 2.10391 A9 2.09659 0.00001 0.00000 0.00001 0.00001 2.09660 A10 2.09960 0.00000 0.00000 0.00000 0.00000 2.09960 A11 2.09371 0.00000 0.00000 -0.00003 -0.00003 2.09368 A12 2.08985 0.00000 0.00000 0.00002 0.00002 2.08987 A13 2.09815 0.00000 0.00000 0.00000 0.00000 2.09815 A14 2.09220 0.00000 0.00000 0.00004 0.00004 2.09224 A15 2.09284 0.00000 0.00000 -0.00004 -0.00004 2.09280 A16 2.09265 0.00000 0.00000 0.00001 0.00001 2.09265 A17 2.09520 0.00000 0.00000 0.00004 0.00004 2.09523 A18 2.09533 0.00000 0.00000 -0.00004 -0.00004 2.09528 A19 1.91815 0.00000 0.00000 0.00001 0.00001 1.91816 A20 1.96186 0.00000 0.00000 -0.00002 -0.00002 1.96184 A21 1.98130 0.00000 0.00000 -0.00013 -0.00013 1.98117 A22 1.82806 0.00001 0.00000 0.00023 0.00023 1.82830 A23 1.89527 -0.00001 0.00000 -0.00016 -0.00016 1.89511 A24 1.87170 0.00000 0.00000 0.00010 0.00010 1.87180 A25 1.97806 -0.00001 0.00000 -0.00019 -0.00019 1.97787 A26 1.96481 0.00000 0.00000 -0.00005 -0.00005 1.96476 A27 1.90113 -0.00001 0.00000 -0.00008 -0.00008 1.90105 A28 1.90179 0.00002 0.00000 0.00045 0.00045 1.90223 A29 1.79475 0.00000 0.00000 -0.00009 -0.00009 1.79466 A30 1.91534 0.00000 0.00000 -0.00004 -0.00004 1.91530 A31 1.80189 0.00000 0.00000 -0.00001 -0.00001 1.80188 A32 1.77645 0.00001 0.00000 0.00001 0.00001 1.77646 A33 1.91222 -0.00001 0.00000 -0.00017 -0.00017 1.91205 A34 2.08397 0.00001 0.00000 0.00016 0.00016 2.08414 D1 -0.00072 0.00000 0.00000 0.00021 0.00021 -0.00051 D2 -3.10284 0.00000 0.00000 0.00032 0.00032 -3.10252 D3 3.13879 0.00000 0.00000 0.00007 0.00007 3.13886 D4 0.03666 0.00000 0.00000 0.00019 0.00019 0.03685 D5 0.01338 0.00000 0.00000 -0.00010 -0.00010 0.01328 D6 -3.13417 0.00000 0.00000 -0.00006 -0.00006 -3.13424 D7 -3.12613 0.00000 0.00000 0.00004 0.00004 -3.12609 D8 0.00950 0.00000 0.00000 0.00007 0.00007 0.00957 D9 -0.01440 0.00000 0.00000 -0.00016 -0.00016 -0.01456 D10 3.09606 0.00000 0.00000 -0.00019 -0.00019 3.09587 D11 3.08833 0.00000 0.00000 -0.00028 -0.00028 3.08805 D12 -0.08441 0.00000 0.00000 -0.00030 -0.00030 -0.08471 D13 0.27595 0.00001 0.00000 0.00043 0.00043 0.27637 D14 -1.89244 -0.00001 0.00000 0.00002 0.00002 -1.89243 D15 2.26221 0.00000 0.00000 0.00016 0.00016 2.26237 D16 -2.82650 0.00001 0.00000 0.00054 0.00054 -2.82597 D17 1.28829 -0.00001 0.00000 0.00013 0.00013 1.28842 D18 -0.84024 0.00000 0.00000 0.00027 0.00027 -0.83997 D19 0.01699 0.00000 0.00000 0.00000 0.00000 0.01700 D20 -3.13342 0.00000 0.00000 0.00009 0.00009 -3.13333 D21 -3.09359 0.00000 0.00000 0.00003 0.00003 -3.09356 D22 0.03918 0.00000 0.00000 0.00011 0.00011 0.03930 D23 -1.41863 0.00001 0.00000 0.00063 0.00063 -1.41800 D24 2.83597 0.00000 0.00000 0.00035 0.00035 2.83632 D25 0.70766 0.00000 0.00000 0.00033 0.00033 0.70799 D26 1.69157 0.00001 0.00000 0.00060 0.00060 1.69218 D27 -0.33701 0.00000 0.00000 0.00032 0.00032 -0.33669 D28 -2.46533 0.00000 0.00000 0.00030 0.00030 -2.46502 D29 -0.00447 0.00000 0.00000 0.00011 0.00011 -0.00436 D30 3.13569 0.00000 0.00000 0.00005 0.00005 3.13574 D31 -3.13726 0.00000 0.00000 0.00002 0.00002 -3.13724 D32 0.00290 0.00000 0.00000 -0.00004 -0.00004 0.00286 D33 -0.01081 0.00000 0.00000 -0.00006 -0.00006 -0.01087 D34 3.13674 0.00000 0.00000 -0.00009 -0.00009 3.13665 D35 3.13221 0.00000 0.00000 0.00000 0.00000 3.13221 D36 -0.00342 0.00000 0.00000 -0.00003 -0.00003 -0.00345 D37 -2.39844 0.00001 0.00000 -0.00006 -0.00006 -2.39850 D38 -0.41563 0.00000 0.00000 -0.00025 -0.00025 -0.41587 D39 -0.25946 0.00000 0.00000 -0.00027 -0.00027 -0.25973 D40 1.72335 -0.00001 0.00000 -0.00045 -0.00045 1.72290 D41 1.70704 0.00001 0.00000 -0.00003 -0.00003 1.70701 D42 -2.59334 0.00000 0.00000 -0.00021 -0.00021 -2.59354 D43 1.10388 0.00000 0.00000 -0.00019 -0.00019 1.10369 D44 -3.07615 -0.00002 0.00000 -0.00049 -0.00049 -3.07664 D45 -1.05436 0.00001 0.00000 -0.00004 -0.00004 -1.05441 D46 -0.46582 0.00000 0.00000 0.00015 0.00015 -0.46567 D47 1.43327 0.00000 0.00000 0.00009 0.00009 1.43336 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-3.690496D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4008 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3961 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4086 -DE/DX = 0.0 ! ! R5 R(2,13) 1.5022 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4054 -DE/DX = 0.0 ! ! R7 R(3,11) 1.4836 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3956 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0884 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3995 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0893 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0884 -DE/DX = 0.0 ! ! R13 R(11,12) 1.1129 -DE/DX = 0.0 ! ! R14 R(11,16) 1.1059 -DE/DX = 0.0 ! ! R15 R(11,17) 1.8415 -DE/DX = 0.0 ! ! R16 R(13,14) 1.1088 -DE/DX = 0.0 ! ! R17 R(13,15) 1.1071 -DE/DX = 0.0 ! ! R18 R(13,19) 1.4328 -DE/DX = 0.0 ! ! R19 R(17,18) 1.465 -DE/DX = 0.0 ! ! R20 R(17,19) 1.6793 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.2321 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.9407 -DE/DX = 0.0 ! ! A3 A(6,1,7) 119.8271 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.0379 -DE/DX = 0.0 ! ! A5 A(1,2,13) 120.7168 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.2073 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.3068 -DE/DX = 0.0 ! ! A8 A(2,3,11) 120.5431 -DE/DX = 0.0 ! ! A9 A(4,3,11) 120.1259 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.2982 -DE/DX = 0.0 ! ! A11 A(3,4,8) 119.9605 -DE/DX = 0.0 ! ! A12 A(5,4,8) 119.7394 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.215 -DE/DX = 0.0 ! ! A14 A(4,5,9) 119.8742 -DE/DX = 0.0 ! ! A15 A(6,5,9) 119.9107 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.8999 -DE/DX = 0.0 ! ! A17 A(1,6,10) 120.0459 -DE/DX = 0.0 ! ! A18 A(5,6,10) 120.0533 -DE/DX = 0.0 ! ! A19 A(3,11,12) 109.9022 -DE/DX = 0.0 ! ! A20 A(3,11,16) 112.4065 -DE/DX = 0.0 ! ! A21 A(3,11,17) 113.5203 -DE/DX = 0.0 ! ! A22 A(12,11,16) 104.7403 -DE/DX = 0.0 ! ! A23 A(12,11,17) 108.5912 -DE/DX = 0.0 ! ! A24 A(16,11,17) 107.2405 -DE/DX = 0.0 ! ! A25 A(2,13,14) 113.3347 -DE/DX = 0.0 ! ! A26 A(2,13,15) 112.5755 -DE/DX = 0.0 ! ! A27 A(2,13,19) 108.9268 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.9644 -DE/DX = 0.0 ! ! A29 A(14,13,19) 102.8316 -DE/DX = 0.0 ! ! A30 A(15,13,19) 109.741 -DE/DX = 0.0 ! ! A31 A(11,17,18) 103.2407 -DE/DX = 0.0 ! ! A32 A(11,17,19) 101.7829 -DE/DX = 0.0 ! ! A33 A(18,17,19) 109.5619 -DE/DX = 0.0 ! ! A34 A(13,19,17) 119.4027 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0411 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -177.7799 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.8394 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 2.1006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.7666 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.5749 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.114 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.5445 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.8248 -DE/DX = 0.0 ! ! D10 D(1,2,3,11) 177.391 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 176.948 -DE/DX = 0.0 ! ! D12 D(13,2,3,11) -4.8361 -DE/DX = 0.0 ! ! D13 D(1,2,13,14) 15.8106 -DE/DX = 0.0 ! ! D14 D(1,2,13,15) -108.429 -DE/DX = 0.0 ! ! D15 D(1,2,13,19) 129.615 -DE/DX = 0.0 ! ! D16 D(3,2,13,14) -161.9468 -DE/DX = 0.0 ! ! D17 D(3,2,13,15) 73.8137 -DE/DX = 0.0 ! ! D18 D(3,2,13,19) -48.1424 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) 0.9737 -DE/DX = 0.0 ! ! D20 D(2,3,4,8) -179.5315 -DE/DX = 0.0 ! ! D21 D(11,3,4,5) -177.2498 -DE/DX = 0.0 ! ! D22 D(11,3,4,8) 2.2451 -DE/DX = 0.0 ! ! D23 D(2,3,11,12) -81.2812 -DE/DX = 0.0 ! ! D24 D(2,3,11,16) 162.4893 -DE/DX = 0.0 ! ! D25 D(2,3,11,17) 40.5459 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) 96.92 -DE/DX = 0.0 ! ! D27 D(4,3,11,16) -19.3094 -DE/DX = 0.0 ! ! D28 D(4,3,11,17) -141.2528 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) -0.256 -DE/DX = 0.0 ! ! D30 D(3,4,5,9) 179.662 -DE/DX = 0.0 ! ! D31 D(8,4,5,6) -179.7519 -DE/DX = 0.0 ! ! D32 D(8,4,5,9) 0.1661 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -0.6194 -DE/DX = 0.0 ! ! D34 D(4,5,6,10) 179.7221 -DE/DX = 0.0 ! ! D35 D(9,5,6,1) 179.4626 -DE/DX = 0.0 ! ! D36 D(9,5,6,10) -0.1959 -DE/DX = 0.0 ! ! D37 D(3,11,17,18) -137.4204 -DE/DX = 0.0 ! ! D38 D(3,11,17,19) -23.8137 -DE/DX = 0.0 ! ! D39 D(12,11,17,18) -14.8661 -DE/DX = 0.0 ! ! D40 D(12,11,17,19) 98.7406 -DE/DX = 0.0 ! ! D41 D(16,11,17,18) 97.8061 -DE/DX = 0.0 ! ! D42 D(16,11,17,19) -148.5872 -DE/DX = 0.0 ! ! D43 D(2,13,19,17) 63.2476 -DE/DX = 0.0 ! ! D44 D(14,13,19,17) -176.2503 -DE/DX = 0.0 ! ! D45 D(15,13,19,17) -60.4106 -DE/DX = 0.0 ! ! D46 D(11,17,19,13) -26.6894 -DE/DX = 0.0 ! ! 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T. A. EDISON. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 30 12:05:50 2017.