Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3600. 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. 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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 05-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Struc tures\Ex3\ex3extendoTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------ ex3extendoTS ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.80915 -1.58125 0.05449 C -1.57455 -0.33713 -0.19729 C -1.02887 0.9026 0.41818 C 0.19994 0.73274 1.22256 C 0.55961 -0.49313 1.71688 C 0.04406 -1.68945 1.11574 H -1.06505 -2.44599 -0.55966 H 0.64979 1.64565 1.62104 H 1.32567 -0.5883 2.48873 H 0.44648 -2.64913 1.42932 C -1.60444 2.10738 0.28486 H -2.51031 2.27824 -0.27746 C -2.70055 -0.36763 -0.92568 H -3.09117 -1.2682 -1.37776 H -3.31042 0.50252 -1.12211 H -1.21612 3.00644 0.73888 S 1.41206 0.37441 -0.76958 O 2.76861 0.52117 -0.35914 O 0.68913 -0.78574 -1.23663 Add virtual bond connecting atoms O19 and C1 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4822 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.366 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,19) 2.1318 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4878 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3414 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4785 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3418 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3699 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.093 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4347 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0916 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0869 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0798 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0806 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4249 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4445 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3988 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.6478 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 86.9525 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.4011 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 93.5033 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 96.8739 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.0875 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 120.4385 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 123.4667 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.7326 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.3489 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 120.9118 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.1562 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.3905 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 120.5202 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.0435 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 121.1598 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 118.4074 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.9422 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 121.6931 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 118.8378 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 123.6174 calculate D2E/DX2 analytically ! ! A23 A(3,11,16) 123.4842 calculate D2E/DX2 analytically ! ! A24 A(12,11,16) 112.8947 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 123.3322 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 123.6524 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 113.0154 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.7168 calculate D2E/DX2 analytically ! ! A29 A(1,19,17) 117.1041 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 21.4363 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -157.6091 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -166.9742 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 13.9803 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -70.8099 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,13) 110.1447 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -21.4391 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 166.9859 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 167.3711 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -4.2039 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 67.1264 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -104.4486 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 67.7543 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -53.5408 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) -175.7601 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.903 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) -179.9655 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) 178.1104 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,11) -0.9521 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -1.4851 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) 178.5447 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,14) 179.5426 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -0.4276 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -19.9259 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 175.8213 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) 159.1614 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) -5.0915 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) 0.0922 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,16) 179.3411 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,12) -178.9234 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,16) 0.3254 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 21.369 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -165.908 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) -175.0231 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -2.3001 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -0.2855 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 171.5327 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -173.207 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.3887 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,1) 110.4644 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.809148 -1.581245 0.054493 2 6 0 -1.574549 -0.337134 -0.197285 3 6 0 -1.028869 0.902604 0.418178 4 6 0 0.199938 0.732744 1.222556 5 6 0 0.559610 -0.493131 1.716880 6 6 0 0.044055 -1.689450 1.115739 7 1 0 -1.065051 -2.445989 -0.559657 8 1 0 0.649788 1.645649 1.621035 9 1 0 1.325665 -0.588304 2.488726 10 1 0 0.446476 -2.649128 1.429322 11 6 0 -1.604436 2.107384 0.284857 12 1 0 -2.510307 2.278235 -0.277457 13 6 0 -2.700554 -0.367633 -0.925682 14 1 0 -3.091172 -1.268197 -1.377763 15 1 0 -3.310424 0.502515 -1.122111 16 1 0 -1.216120 3.006435 0.738881 17 16 0 1.412062 0.374408 -0.769579 18 8 0 2.768608 0.521166 -0.359140 19 8 0 0.689126 -0.785739 -1.236625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482243 0.000000 3 C 2.519931 1.487788 0.000000 4 C 2.781577 2.511850 1.478460 0.000000 5 C 2.412679 2.871062 2.481525 1.369850 0.000000 6 C 1.365982 2.484486 2.890761 2.429554 1.434694 7 H 1.091077 2.199584 3.488631 3.857567 3.411129 8 H 3.872389 3.490758 2.194737 1.092953 2.142825 9 H 3.386569 3.960932 3.471859 2.148398 1.091625 10 H 2.146420 3.475012 3.976664 3.397145 2.178029 11 C 3.780415 2.491791 1.341845 2.454522 3.673753 12 H 4.230806 2.778889 2.137973 3.461793 4.591540 13 C 2.451737 1.341410 2.492788 3.773408 4.198518 14 H 2.712377 2.135545 3.491543 4.647239 4.848273 15 H 3.461623 2.138592 2.781736 4.227660 4.901871 16 H 4.656267 3.490606 2.136356 2.721917 4.044337 17 S 3.072043 3.123085 2.765484 2.359290 2.767991 18 O 4.170319 4.430112 3.894939 3.024003 3.196612 19 O 2.131816 2.530948 2.922393 2.931325 2.970789 6 7 8 9 10 6 C 0.000000 7 H 2.146956 0.000000 8 H 3.427116 4.943439 0.000000 9 H 2.177186 4.296412 2.490029 0.000000 10 H 1.086857 2.506395 4.303859 2.478368 0.000000 11 C 4.221829 4.662333 2.660845 4.550743 5.304757 12 H 4.920192 4.948403 3.740406 5.530235 5.994545 13 C 3.667080 2.669908 4.665176 5.283684 4.544784 14 H 4.027984 2.482269 5.610532 5.909352 4.722462 15 H 4.589685 3.748564 4.951251 5.976734 5.527835 16 H 4.876618 5.606956 2.472154 4.737592 5.935177 17 S 3.112134 3.759627 2.812855 3.398651 3.861255 18 O 3.805953 4.851923 3.110459 3.379845 4.317599 19 O 2.601236 2.508357 3.752255 3.784495 3.261652 11 12 13 14 15 11 C 0.000000 12 H 1.079810 0.000000 13 C 2.965230 2.730752 0.000000 14 H 4.045891 3.758358 1.080729 0.000000 15 H 2.732317 2.122925 1.080594 1.802457 0.000000 16 H 1.079453 1.799483 4.044583 5.125279 3.757528 17 S 3.635148 4.387678 4.181938 4.831889 4.737358 18 O 4.696204 5.564253 5.569800 6.210993 6.126753 19 O 3.993181 4.532583 3.429494 3.813573 4.203464 16 17 18 19 16 H 0.000000 17 S 4.013771 0.000000 18 O 4.822890 1.424856 0.000000 19 O 4.681150 1.444545 2.608108 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 -0.809148 -1.581245 0.054493 2 6 0 -1.574549 -0.337134 -0.197285 3 6 0 -1.028869 0.902604 0.418178 4 6 0 0.199938 0.732744 1.222556 5 6 0 0.559610 -0.493131 1.716880 6 6 0 0.044055 -1.689450 1.115739 7 1 0 -1.065051 -2.445989 -0.559657 8 1 0 0.649788 1.645649 1.621035 9 1 0 1.325665 -0.588304 2.488726 10 1 0 0.446476 -2.649128 1.429322 11 6 0 -1.604436 2.107384 0.284857 12 1 0 -2.510307 2.278235 -0.277457 13 6 0 -2.700554 -0.367633 -0.925682 14 1 0 -3.091172 -1.268197 -1.377763 15 1 0 -3.310424 0.502516 -1.122111 16 1 0 -1.216120 3.006435 0.738881 17 16 0 1.412062 0.374408 -0.769579 18 8 0 2.768608 0.521166 -0.359140 19 8 0 0.689126 -0.785739 -1.236625 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5197177 0.9337502 0.8565672 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.529068548996 -2.988119662112 0.102976674366 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.975466500963 -0.637090396411 -0.372814791920 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 -1.944280426024 1.705674759822 0.790241723005 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.377828230477 1.384685562955 2.310295850323 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 1.057509492962 -0.931882552671 3.244432831235 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 0.083251428940 -3.192597697686 2.108440973986 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.012655357912 -4.622248931373 -1.057598630146 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 1.227921766070 3.109825882637 3.063312030029 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.505143621220 -1.111733654874 4.703010387999 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 0.843716662322 -5.006126396906 2.701026963915 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 -3.031944117393 3.982379158182 0.538301545242 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 -4.743792175189 4.305240990618 -0.524317915445 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 -5.103307583064 -0.694724864234 -1.749285637935 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 -5.841468857181 -2.396544088939 -2.603594917816 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 -6.255794636006 0.949616707646 -2.120482652492 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 -2.298132993223 5.681339227840 1.396282562999 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 2.668410537444 0.707528347755 -1.454293719413 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 5.231911001838 0.984860426787 -0.678676415158 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 1.302259187558 -1.484831570262 -2.336882750873 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 346.5303584274 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) = 0.385953063028E-02 A.U. after 21 cycles NFock= 20 Conv=0.66D-08 -V/T= 1.0001 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.53D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.97D-03 Max=1.01D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.20D-03 Max=1.21D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.64D-04 Max=3.51D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.39D-05 Max=8.03D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.22D-05 Max=3.58D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.17D-06 Max=8.30D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.69D-06 Max=1.61D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.13D-07 Max=4.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=9.11D-08 Max=8.46D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 10 RMS=1.72D-08 Max=1.68D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.80D-09 Max=3.81D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17496 -1.10834 -1.07988 -1.01899 -0.99573 Alpha occ. eigenvalues -- -0.90546 -0.84747 -0.77340 -0.74125 -0.72104 Alpha occ. eigenvalues -- -0.63558 -0.61106 -0.60040 -0.57981 -0.54242 Alpha occ. eigenvalues -- -0.54188 -0.53059 -0.52445 -0.51384 -0.49381 Alpha occ. eigenvalues -- -0.47497 -0.45595 -0.43979 -0.43595 -0.42805 Alpha occ. eigenvalues -- -0.40505 -0.38335 -0.34608 -0.31917 Alpha virt. eigenvalues -- -0.03472 -0.01119 0.01766 0.02663 0.04444 Alpha virt. eigenvalues -- 0.08320 0.10238 0.13315 0.13416 0.14819 Alpha virt. eigenvalues -- 0.16115 0.17438 0.18742 0.19364 0.20275 Alpha virt. eigenvalues -- 0.20827 0.21089 0.21250 0.21614 0.22035 Alpha virt. eigenvalues -- 0.22124 0.22484 0.23325 0.28487 0.29426 Alpha virt. eigenvalues -- 0.29953 0.30534 0.33651 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17496 -1.10834 -1.07988 -1.01899 -0.99573 1 1 C 1S 0.06839 -0.28808 -0.17263 0.11102 0.38235 2 1PX 0.02250 -0.02311 0.00831 0.12640 -0.04106 3 1PY 0.02932 -0.08439 -0.04035 -0.05201 0.01861 4 1PZ 0.01490 -0.04638 -0.04549 0.11439 -0.00211 5 2 C 1S 0.06200 -0.31429 -0.21184 -0.31733 0.30247 6 1PX 0.03025 -0.05545 -0.00918 0.12703 -0.07321 7 1PY 0.00355 -0.00494 -0.00901 -0.10374 -0.17918 8 1PZ 0.01278 -0.03518 -0.02768 0.06866 -0.07936 9 3 C 1S 0.08124 -0.30997 -0.22298 -0.30256 -0.31485 10 1PX 0.03118 -0.02182 -0.00238 0.13842 -0.06912 11 1PY -0.02261 0.06156 0.02468 -0.07742 -0.17404 12 1PZ 0.00199 -0.00009 -0.01217 0.08595 -0.08054 13 4 C 1S 0.12310 -0.26901 -0.20855 0.14301 -0.35345 14 1PX 0.01318 0.05885 0.03042 0.09401 0.04534 15 1PY -0.03845 0.08151 0.04662 -0.14504 -0.03416 16 1PZ -0.03329 0.02949 0.00540 0.07826 0.01111 17 5 C 1S 0.11011 -0.26213 -0.19780 0.38057 -0.13769 18 1PX -0.00878 0.06672 0.04126 -0.02707 -0.00257 19 1PY 0.01763 -0.01280 -0.01977 -0.03284 -0.13921 20 1PZ -0.04717 0.07897 0.04443 -0.05281 -0.00060 21 6 C 1S 0.08134 -0.26283 -0.17232 0.34762 0.18152 22 1PX 0.00270 0.03439 0.02359 0.02393 -0.08527 23 1PY 0.03984 -0.09131 -0.05764 0.07969 -0.04115 24 1PZ -0.01659 0.04816 0.01396 0.00869 -0.10036 25 7 H 1S 0.01625 -0.08907 -0.05364 0.02233 0.17388 26 8 H 1S 0.04081 -0.07666 -0.07397 0.03620 -0.16527 27 9 H 1S 0.03298 -0.07309 -0.06270 0.14611 -0.05764 28 10 H 1S 0.02130 -0.07362 -0.05056 0.12994 0.07157 29 11 C 1S 0.02312 -0.13806 -0.11982 -0.32636 -0.32210 30 1PX 0.01173 -0.03379 -0.02438 -0.01853 -0.08039 31 1PY -0.01605 0.07674 0.05784 0.10684 0.07167 32 1PZ 0.00180 -0.00573 -0.00781 0.01219 -0.03779 33 12 H 1S 0.00601 -0.04856 -0.04333 -0.14531 -0.09782 34 13 C 1S 0.01414 -0.14118 -0.11463 -0.34282 0.30716 35 1PX 0.01212 -0.07120 -0.04763 -0.08612 0.08690 36 1PY 0.00103 -0.00413 -0.00464 -0.03640 -0.05084 37 1PZ 0.00666 -0.04614 -0.03601 -0.06133 0.04650 38 14 H 1S 0.00394 -0.04647 -0.03821 -0.11718 0.13951 39 15 H 1S 0.00443 -0.04922 -0.04255 -0.15051 0.09044 40 16 H 1S 0.00838 -0.04453 -0.04124 -0.10974 -0.14364 41 17 S 1S 0.62050 0.08648 0.07328 -0.03308 -0.01438 42 1PX 0.11756 0.28247 -0.26460 -0.00779 0.04502 43 1PY -0.17637 0.10015 -0.22744 0.00412 -0.01890 44 1PZ 0.02566 0.04275 -0.16702 0.03906 -0.02822 45 1D 0 -0.04492 -0.01233 -0.00668 0.00628 -0.00665 46 1D+1 0.04790 0.02245 0.00096 -0.00667 0.00615 47 1D-1 0.03069 -0.00469 0.02785 -0.00579 -0.00259 48 1D+2 0.03457 0.04504 -0.05557 -0.00277 0.00558 49 1D-2 0.05771 -0.00670 0.03701 -0.00504 0.00374 50 18 O 1S 0.44440 0.42438 -0.39619 -0.03233 0.06404 51 1PX -0.24311 -0.14168 0.10851 0.00976 -0.00719 52 1PY -0.05540 -0.00915 -0.01345 0.00079 -0.00651 53 1PZ -0.07250 -0.05232 0.01759 0.01388 -0.01357 54 19 O 1S 0.41301 -0.24957 0.56908 -0.04831 0.02834 55 1PX 0.13583 0.01916 0.10033 -0.01348 -0.02422 56 1PY 0.17636 -0.05196 0.15778 -0.02701 -0.02174 57 1PZ 0.09592 -0.05409 0.03811 0.01839 0.01414 6 7 8 9 10 O O O O O Eigenvalues -- -0.90546 -0.84747 -0.77340 -0.74125 -0.72104 1 1 C 1S -0.31364 -0.20074 -0.26870 -0.04095 0.12740 2 1PX -0.11194 0.09386 0.02756 0.05965 -0.17716 3 1PY 0.08836 -0.09215 0.18388 -0.07068 0.12655 4 1PZ -0.10342 0.08310 0.08523 0.10929 -0.13484 5 2 C 1S 0.13043 -0.15541 0.23007 -0.08955 0.18590 6 1PX -0.17124 -0.21166 0.08414 -0.04776 0.07599 7 1PY 0.01969 0.06726 0.27398 0.05377 -0.16337 8 1PZ -0.11156 -0.11180 0.12172 -0.01356 0.00472 9 3 C 1S -0.14023 -0.14749 0.22806 0.03076 -0.19497 10 1PX 0.08273 -0.17359 -0.13941 0.08021 -0.14821 11 1PY -0.15770 0.19492 -0.24283 0.01381 -0.00706 12 1PZ 0.02802 -0.06018 -0.13732 0.00654 -0.11106 13 4 C 1S 0.27861 -0.22546 -0.27383 0.01449 -0.14040 14 1PX 0.11248 0.09400 -0.11955 -0.01754 0.18227 15 1PY -0.10733 -0.07905 -0.14892 0.07612 -0.15677 16 1PZ 0.09805 0.09556 -0.09667 -0.13060 0.10835 17 5 C 1S 0.27707 0.29319 0.08543 -0.14204 0.19393 18 1PX 0.04327 0.05930 -0.02704 -0.02673 0.11035 19 1PY 0.19374 -0.21518 -0.22349 -0.06434 0.07398 20 1PZ 0.02904 0.05942 -0.00573 -0.08073 0.07947 21 6 C 1S -0.28508 0.29399 0.08903 0.13643 -0.22350 22 1PX 0.10626 0.14977 0.11536 -0.00913 -0.00529 23 1PY 0.10761 0.00989 0.10310 -0.08243 0.14442 24 1PZ 0.14069 0.16022 0.16037 -0.01971 0.01473 25 7 H 1S -0.13182 -0.08472 -0.24256 -0.03326 0.06640 26 8 H 1S 0.11881 -0.09456 -0.24798 0.01277 -0.07327 27 9 H 1S 0.14116 0.19018 0.03675 -0.10727 0.16535 28 10 H 1S -0.13629 0.18486 0.03926 0.09914 -0.17778 29 11 C 1S -0.33237 0.31167 -0.18115 -0.07454 0.23419 30 1PX -0.02366 -0.07505 -0.02126 0.04076 -0.13230 31 1PY 0.02646 0.05702 -0.18073 -0.02894 0.16809 32 1PZ -0.00855 -0.03366 -0.04975 0.00311 -0.05772 33 12 H 1S -0.13163 0.20149 -0.08356 -0.05455 0.20188 34 13 C 1S 0.36043 0.27751 -0.17669 0.11436 -0.22489 35 1PX 0.02588 -0.08020 0.10995 -0.07872 0.18098 36 1PY -0.00454 0.04684 0.11691 0.01727 -0.05066 37 1PZ 0.01478 -0.03806 0.09884 -0.04430 0.10106 38 14 H 1S 0.15873 0.13142 -0.18757 0.07386 -0.14877 39 15 H 1S 0.14892 0.18650 -0.08195 0.09041 -0.19342 40 16 H 1S -0.14738 0.14800 -0.19026 -0.04112 0.15511 41 17 S 1S 0.02244 -0.03222 0.00096 0.47489 0.20972 42 1PX -0.02788 0.03527 0.00675 -0.06259 -0.00626 43 1PY 0.00619 -0.03952 -0.01468 0.05408 0.00913 44 1PZ 0.02860 -0.04138 -0.03686 0.01395 -0.00082 45 1D 0 0.00759 -0.00136 -0.00403 0.00802 0.00308 46 1D+1 -0.00346 0.00558 0.00279 -0.00882 0.00048 47 1D-1 0.00193 0.00364 0.00027 -0.00166 -0.00465 48 1D+2 -0.00443 -0.00707 0.00271 -0.00836 -0.00008 49 1D-2 -0.00173 0.00279 0.00250 -0.00611 -0.00017 50 18 O 1S -0.05703 0.00738 0.01273 -0.46148 -0.21693 51 1PX -0.00320 0.01122 0.00657 -0.23669 -0.12391 52 1PY 0.00210 -0.01075 -0.00666 -0.01208 -0.01584 53 1PZ 0.01313 -0.00938 -0.01620 -0.06060 -0.03406 54 19 O 1S -0.02887 0.04356 -0.04507 -0.46994 -0.20546 55 1PX 0.01814 0.05502 0.02744 0.13979 0.03148 56 1PY 0.02780 -0.00119 0.04341 0.22798 0.10243 57 1PZ -0.01590 -0.02814 -0.01058 0.08701 0.04608 11 12 13 14 15 O O O O O Eigenvalues -- -0.63558 -0.61106 -0.60040 -0.57981 -0.54242 1 1 C 1S -0.02119 0.07267 -0.17217 -0.04183 0.03726 2 1PX 0.12987 0.17555 0.04483 0.11933 -0.08043 3 1PY 0.18844 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27 9 H 1S 0.85043 28 10 H 1S 0.83344 29 11 C 1S 1.12185 30 1PX 1.11267 31 1PY 1.05875 32 1PZ 1.09678 33 12 H 1S 0.83776 34 13 C 1S 1.12388 35 1PX 1.03676 36 1PY 1.14984 37 1PZ 1.02520 38 14 H 1S 0.84114 39 15 H 1S 0.84138 40 16 H 1S 0.83959 41 17 S 1S 1.88125 42 1PX 0.79471 43 1PY 0.86924 44 1PZ 0.78642 45 1D 0 0.05869 46 1D+1 0.10182 47 1D-1 0.04729 48 1D+2 0.10979 49 1D-2 0.16691 50 18 O 1S 1.87460 51 1PX 1.46499 52 1PY 1.66325 53 1PZ 1.62063 54 19 O 1S 1.88376 55 1PX 1.56520 56 1PY 1.58556 57 1PZ 1.58703 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.962874 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.983172 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.915809 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.297930 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.037664 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.289644 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 0.851413 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.830891 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850427 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.833437 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.390042 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837765 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 4.335688 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841145 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.841379 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839588 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.816118 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.623469 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 6.621547 Mulliken charges: 1 1 C 0.037126 2 C 0.016828 3 C 0.084191 4 C -0.297930 5 C -0.037664 6 C -0.289644 7 H 0.148587 8 H 0.169109 9 H 0.149573 10 H 0.166563 11 C -0.390042 12 H 0.162235 13 C -0.335688 14 H 0.158855 15 H 0.158621 16 H 0.160412 17 S 1.183882 18 O -0.623469 19 O -0.621547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.185714 2 C 0.016828 3 C 0.084191 4 C -0.128821 5 C 0.111909 6 C -0.123080 11 C -0.067395 13 C -0.018212 17 S 1.183882 18 O -0.623469 19 O -0.621547 APT charges: 1 1 C 0.037126 2 C 0.016828 3 C 0.084191 4 C -0.297930 5 C -0.037664 6 C -0.289644 7 H 0.148587 8 H 0.169109 9 H 0.149573 10 H 0.166563 11 C -0.390042 12 H 0.162235 13 C -0.335688 14 H 0.158855 15 H 0.158621 16 H 0.160412 17 S 1.183882 18 O -0.623469 19 O -0.621547 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.185714 2 C 0.016828 3 C 0.084191 4 C -0.128821 5 C 0.111909 6 C -0.123080 11 C -0.067395 13 C -0.018212 17 S 1.183882 18 O -0.623469 19 O -0.621547 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2496 Y= 0.5574 Z= 0.3619 Tot= 2.3457 N-N= 3.465303584274D+02 E-N=-6.213049227984D+02 KE=-3.449059441109D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174963 -0.923419 2 O -1.108341 -1.030481 3 O -1.079876 -0.932932 4 O -1.018994 -1.024264 5 O -0.995734 -1.005651 6 O -0.905463 -0.912111 7 O -0.847471 -0.860252 8 O -0.773398 -0.777396 9 O -0.741250 -0.636375 10 O -0.721044 -0.708975 11 O -0.635579 -0.629023 12 O -0.611064 -0.580661 13 O -0.600396 -0.615337 14 O -0.579813 -0.477428 15 O -0.542424 -0.403805 16 O -0.541875 -0.435068 17 O -0.530592 -0.528865 18 O -0.524455 -0.437985 19 O -0.513842 -0.528496 20 O -0.493808 -0.484291 21 O -0.474973 -0.399388 22 O -0.455949 -0.446957 23 O -0.439791 -0.365655 24 O -0.435950 -0.376788 25 O -0.428053 -0.345619 26 O -0.405047 -0.393423 27 O -0.383349 -0.364690 28 O -0.346075 -0.273688 29 O -0.319172 -0.346274 30 V -0.034716 -0.300103 31 V -0.011192 -0.156071 32 V 0.017660 -0.151753 33 V 0.026627 -0.275038 34 V 0.044438 -0.204153 35 V 0.083196 -0.230108 36 V 0.102375 -0.048057 37 V 0.133155 -0.220074 38 V 0.134162 -0.222631 39 V 0.148194 -0.239823 40 V 0.161153 -0.192462 41 V 0.174384 -0.210793 42 V 0.187417 -0.231387 43 V 0.193643 -0.219097 44 V 0.202751 -0.191837 45 V 0.208272 -0.236331 46 V 0.210890 -0.241937 47 V 0.212501 -0.231330 48 V 0.216144 -0.227140 49 V 0.220348 -0.235298 50 V 0.221241 -0.243240 51 V 0.224838 -0.242352 52 V 0.233251 -0.246547 53 V 0.284867 -0.067492 54 V 0.294264 -0.126460 55 V 0.299531 -0.100611 56 V 0.305336 -0.108896 57 V 0.336512 -0.044227 Total kinetic energy from orbitals=-3.449059441109D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.596 11.743 95.214 31.194 4.358 62.206 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005979934 -0.003170033 0.005151084 2 6 0.000000210 -0.000009920 -0.000002290 3 6 0.000006695 0.000008400 0.000001506 4 6 -0.004561267 0.001352947 0.007480834 5 6 -0.000005869 -0.000015120 0.000000104 6 6 0.000008310 0.000004371 0.000009121 7 1 0.000008447 0.000003687 -0.000004639 8 1 0.000003046 -0.000000470 -0.000002295 9 1 0.000001207 0.000003354 -0.000001534 10 1 -0.000010091 0.000000120 0.000001454 11 6 -0.000003119 0.000001993 0.000010674 12 1 0.000000619 0.000000972 -0.000003198 13 6 -0.000008092 -0.000006590 0.000014841 14 1 0.000002371 0.000002009 -0.000005079 15 1 0.000001858 0.000000931 -0.000005084 16 1 -0.000000093 -0.000000579 -0.000002420 17 16 0.004599931 -0.001358841 -0.007463678 18 8 -0.000047832 -0.000001299 -0.000020665 19 8 0.005983605 0.003184067 -0.005158736 ------------------------------------------------------------------- Cartesian Forces: Max 0.007480834 RMS 0.002302598 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023887210 RMS 0.003956884 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00705 0.00162 0.00431 0.01037 0.01188 Eigenvalues --- 0.01695 0.01786 0.01930 0.02003 0.02095 Eigenvalues --- 0.02267 0.02824 0.03590 0.04254 0.04439 Eigenvalues --- 0.04513 0.06899 0.07970 0.08530 0.08588 Eigenvalues --- 0.09064 0.10191 0.10513 0.10706 0.10810 Eigenvalues --- 0.10950 0.13601 0.13866 0.14935 0.15464 Eigenvalues --- 0.17970 0.19017 0.26000 0.26326 0.26851 Eigenvalues --- 0.26920 0.27284 0.27914 0.27946 0.28079 Eigenvalues --- 0.35167 0.37202 0.37785 0.39517 0.46485 Eigenvalues --- 0.49685 0.57918 0.62428 0.75331 0.75913 Eigenvalues --- 0.78122 Eigenvectors required to have negative eigenvalues: R4 D7 D32 D1 D24 1 -0.75798 -0.22394 0.22121 0.21500 -0.21376 D2 D26 D33 D8 A5 1 0.19084 -0.19057 0.17512 -0.17070 0.09597 RFO step: Lambda0=8.390934055D-03 Lambda=-3.43001614D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.566 Iteration 1 RMS(Cart)= 0.05764299 RMS(Int)= 0.00812183 Iteration 2 RMS(Cart)= 0.01217631 RMS(Int)= 0.00062782 Iteration 3 RMS(Cart)= 0.00000964 RMS(Int)= 0.00062780 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00062780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80103 0.00083 0.00000 0.00856 0.00830 2.80934 R2 2.58133 0.00115 0.00000 0.02223 0.02206 2.60339 R3 2.06184 0.00000 0.00000 -0.00133 -0.00133 2.06051 R4 4.02855 0.01574 0.00000 -0.27393 -0.27393 3.75462 R5 2.81151 0.00134 0.00000 0.00062 0.00056 2.81207 R6 2.53490 0.00000 0.00000 -0.00177 -0.00177 2.53312 R7 2.79388 0.00038 0.00000 -0.00016 0.00005 2.79394 R8 2.53572 0.00000 0.00000 -0.00099 -0.00099 2.53473 R9 2.58864 0.00009 0.00000 0.01759 0.01782 2.60646 R10 2.06538 0.00000 0.00000 -0.00170 -0.00170 2.06368 R11 2.71118 0.00125 0.00000 -0.02294 -0.02288 2.68830 R12 2.06287 0.00000 0.00000 0.00045 0.00045 2.06332 R13 2.05386 0.00000 0.00000 -0.00135 -0.00135 2.05251 R14 2.04054 0.00000 0.00000 -0.00056 -0.00056 2.03998 R15 2.03987 0.00000 0.00000 -0.00030 -0.00030 2.03957 R16 2.04228 0.00000 0.00000 -0.00002 -0.00002 2.04227 R17 2.04203 0.00000 0.00000 0.00056 0.00056 2.04258 R18 2.69259 -0.00005 0.00000 0.00495 0.00495 2.69754 R19 2.72979 -0.00123 0.00000 0.02497 0.02497 2.75477 A1 2.11881 -0.00273 0.00000 -0.02581 -0.02907 2.08974 A2 2.03589 0.00106 0.00000 0.01071 0.01072 2.04661 A3 1.51761 0.00540 0.00000 0.04179 0.04294 1.56054 A4 2.11885 0.00122 0.00000 0.00410 0.00414 2.12299 A5 1.63194 0.00598 0.00000 0.06846 0.06945 1.70139 A6 1.69077 -0.00873 0.00000 -0.03985 -0.04028 1.65049 A7 2.02611 0.00125 0.00000 -0.00682 -0.00849 2.01762 A8 2.10205 -0.00057 0.00000 0.00098 0.00182 2.10387 A9 2.15490 -0.00070 0.00000 0.00582 0.00665 2.16155 A10 2.01991 0.00064 0.00000 -0.00732 -0.00854 2.01138 A11 2.15284 -0.00032 0.00000 0.00111 0.00172 2.15456 A12 2.11031 -0.00034 0.00000 0.00619 0.00680 2.11711 A13 2.11457 -0.00095 0.00000 -0.01511 -0.01694 2.09763 A14 2.03140 0.00053 0.00000 0.00145 0.00101 2.03241 A15 2.10347 0.00064 0.00000 -0.00439 -0.00469 2.09878 A16 2.09515 0.00049 0.00000 -0.00370 -0.00493 2.09023 A17 2.11464 -0.00007 0.00000 -0.00701 -0.00645 2.10819 A18 2.06660 -0.00022 0.00000 0.00868 0.00919 2.07579 A19 2.07593 0.00163 0.00000 -0.00837 -0.01006 2.06587 A20 2.12395 -0.00110 0.00000 -0.00737 -0.00670 2.11725 A21 2.07411 -0.00022 0.00000 0.01247 0.01316 2.08727 A22 2.15753 0.00000 0.00000 0.00039 0.00039 2.15792 A23 2.15521 0.00000 0.00000 -0.00068 -0.00068 2.15453 A24 1.97038 0.00000 0.00000 0.00029 0.00029 1.97067 A25 2.15255 0.00000 0.00000 0.00121 0.00121 2.15376 A26 2.15814 0.00000 0.00000 -0.00147 -0.00147 2.15667 A27 1.97249 0.00000 0.00000 0.00026 0.00026 1.97275 A28 2.28144 0.00001 0.00000 -0.02155 -0.02155 2.25989 A29 2.04385 0.02389 0.00000 0.04034 0.04034 2.08419 D1 0.37413 0.00050 0.00000 0.13126 0.13057 0.50470 D2 -2.75080 0.00217 0.00000 0.13258 0.13197 -2.61882 D3 -2.91425 -0.00280 0.00000 0.04856 0.04836 -2.86589 D4 0.24400 -0.00113 0.00000 0.04988 0.04977 0.29378 D5 -1.23587 -0.00988 0.00000 0.02483 0.02515 -1.21071 D6 1.92239 -0.00820 0.00000 0.02615 0.02656 1.94895 D7 -0.37418 -0.00032 0.00000 -0.12116 -0.12035 -0.49453 D8 2.91445 -0.00280 0.00000 -0.09621 -0.09548 2.81898 D9 2.92118 0.00317 0.00000 -0.03491 -0.03483 2.88635 D10 -0.07337 0.00070 0.00000 -0.00996 -0.00996 -0.08333 D11 1.17158 0.00952 0.00000 -0.03165 -0.03216 1.13941 D12 -1.82297 0.00705 0.00000 -0.00670 -0.00729 -1.83027 D13 1.18254 -0.00084 0.00000 0.04377 0.04479 1.22733 D14 -0.93446 0.00183 0.00000 0.06971 0.06866 -0.86580 D15 -3.06759 0.00080 0.00000 0.05906 0.05909 -3.00850 D16 -0.01576 -0.00159 0.00000 -0.03468 -0.03474 -0.05050 D17 -3.14099 -0.00002 0.00000 -0.03358 -0.03351 3.10868 D18 3.10861 -0.00332 0.00000 -0.03611 -0.03626 3.07236 D19 -0.01662 -0.00175 0.00000 -0.03500 -0.03503 -0.05165 D20 -0.02592 -0.00090 0.00000 -0.00242 -0.00248 -0.02840 D21 3.11619 -0.00089 0.00000 -0.00603 -0.00610 3.11010 D22 3.13361 0.00089 0.00000 -0.00087 -0.00080 3.13281 D23 -0.00746 0.00090 0.00000 -0.00448 -0.00441 -0.01188 D24 -0.34777 0.00202 0.00000 -0.07091 -0.07065 -0.41842 D25 3.06866 0.00098 0.00000 0.00154 0.00174 3.07040 D26 2.77789 0.00050 0.00000 -0.07203 -0.07190 2.70599 D27 -0.08886 -0.00055 0.00000 0.00042 0.00050 -0.08837 D28 0.00161 -0.00082 0.00000 -0.00339 -0.00347 -0.00186 D29 3.13009 -0.00082 0.00000 -0.00336 -0.00344 3.12666 D30 -3.12280 0.00082 0.00000 -0.00211 -0.00203 -3.12484 D31 0.00568 0.00082 0.00000 -0.00208 -0.00200 0.00368 D32 0.37296 -0.00182 0.00000 0.08845 0.08835 0.46131 D33 -2.89564 0.00000 0.00000 0.07025 0.07025 -2.82539 D34 -3.05473 -0.00077 0.00000 0.01384 0.01398 -3.04075 D35 -0.04014 0.00106 0.00000 -0.00436 -0.00412 -0.04426 D36 -0.00498 0.00116 0.00000 0.01066 0.01086 0.00588 D37 2.99381 0.00349 0.00000 -0.01521 -0.01522 2.97859 D38 -3.02303 -0.00063 0.00000 0.02947 0.02973 -2.99330 D39 -0.02424 0.00170 0.00000 0.00360 0.00365 -0.02059 D40 1.92797 0.00001 0.00000 -0.08523 -0.08523 1.84274 Item Value Threshold Converged? Maximum Force 0.023887 0.000450 NO RMS Force 0.003957 0.000300 NO Maximum Displacement 0.246405 0.001800 NO RMS Displacement 0.058803 0.001200 NO Predicted change in Energy= 2.694857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.741442 -1.547402 -0.016048 2 6 0 -1.562467 -0.324187 -0.215421 3 6 0 -1.024853 0.918689 0.401525 4 6 0 0.218127 0.747723 1.183636 5 6 0 0.535541 -0.482139 1.721319 6 6 0 0.041824 -1.668418 1.110799 7 1 0 -0.953444 -2.401626 -0.659687 8 1 0 0.667662 1.657326 1.587512 9 1 0 1.267912 -0.567897 2.526576 10 1 0 0.412636 -2.635009 1.439293 11 6 0 -1.617898 2.116463 0.288510 12 1 0 -2.533038 2.281306 -0.259842 13 6 0 -2.717018 -0.381836 -0.894059 14 1 0 -3.096899 -1.287031 -1.346022 15 1 0 -3.365439 0.469899 -1.043778 16 1 0 -1.235116 3.015387 0.747088 17 16 0 1.441104 0.349273 -0.762259 18 8 0 2.800257 0.390774 -0.327900 19 8 0 0.647249 -0.786108 -1.215873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486637 0.000000 3 C 2.517199 1.488083 0.000000 4 C 2.761813 2.505367 1.478487 0.000000 5 C 2.404977 2.859641 2.477701 1.379281 0.000000 6 C 1.377656 2.477815 2.886865 2.423660 1.422586 7 H 1.090374 2.209985 3.486511 3.832599 3.401573 8 H 3.850618 3.485748 2.194711 1.092051 2.147713 9 H 3.385538 3.948289 3.461582 2.153229 1.091861 10 H 2.152394 3.461071 3.971411 3.397951 2.174740 11 C 3.779529 2.492748 1.341320 2.458798 3.666466 12 H 4.234177 2.780750 2.137465 3.464738 4.580153 13 C 2.456084 1.340470 2.496663 3.769323 4.174854 14 H 2.717499 2.135371 3.494638 4.639912 4.821935 15 H 3.465703 2.137161 2.787231 4.228535 4.875427 16 H 4.652433 3.490893 2.135362 2.728514 4.039435 17 S 2.986254 3.126343 2.785601 2.332583 2.771182 18 O 4.049371 4.422350 3.929658 3.013229 3.176509 19 O 1.986859 2.469235 2.884134 2.880005 2.954991 6 7 8 9 10 6 C 0.000000 7 H 2.159346 0.000000 8 H 3.417529 4.914568 0.000000 9 H 2.172295 4.295260 2.488727 0.000000 10 H 1.086143 2.515226 4.302459 2.487295 0.000000 11 C 4.213807 4.664087 2.668707 4.532398 5.293757 12 H 4.910081 4.958310 3.747872 5.507205 5.977810 13 C 3.644991 2.691593 4.666094 5.255001 4.507334 14 H 4.004124 2.511529 5.607743 5.879264 4.678874 15 H 4.563338 3.769735 4.959796 5.940740 5.484519 16 H 4.868356 5.603783 2.484191 4.719285 5.926315 17 S 3.088270 3.648537 2.798328 3.418718 3.848443 18 O 3.730828 4.690186 3.133834 3.378633 4.240173 19 O 2.560940 2.341251 3.718838 3.799837 3.243977 11 12 13 14 15 11 C 0.000000 12 H 1.079511 0.000000 13 C 2.974565 2.743794 0.000000 14 H 4.054986 3.772367 1.080721 0.000000 15 H 2.745918 2.142111 1.080888 1.802850 0.000000 16 H 1.079296 1.799273 4.053458 5.134018 3.771603 17 S 3.685725 4.447356 4.223964 4.859191 4.816292 18 O 4.783101 5.658867 5.599802 6.215146 6.207620 19 O 3.977308 4.520757 3.403718 3.779749 4.208187 16 17 18 19 16 H 0.000000 17 S 4.067978 0.000000 18 O 4.932385 1.427475 0.000000 19 O 4.674171 1.457759 2.609404 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 -0.693863 -1.561840 0.081932 2 6 0 -1.557755 -0.382358 -0.187512 3 6 0 -1.062372 0.913750 0.350158 4 6 0 0.187900 0.834112 1.135271 5 6 0 0.549621 -0.348916 1.745205 6 6 0 0.096143 -1.586648 1.210298 7 1 0 -0.877518 -2.460549 -0.507566 8 1 0 0.606367 1.781723 1.480950 9 1 0 1.286677 -0.359916 2.550679 10 1 0 0.501453 -2.517940 1.595172 11 6 0 -1.697305 2.081050 0.167369 12 1 0 -2.619106 2.180231 -0.385613 13 6 0 -2.711372 -0.521389 -0.855868 14 1 0 -3.060509 -1.465108 -1.250146 15 1 0 -3.389623 0.296561 -1.053992 16 1 0 -1.345031 3.019017 0.568616 17 16 0 1.418925 0.360653 -0.788621 18 8 0 2.776936 0.475814 -0.364085 19 8 0 0.664127 -0.827192 -1.168575 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5521782 0.9326837 0.8562316 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 347.3456061177 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999407 0.032035 -0.000015 -0.012598 Ang= 3.95 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) = 0.630126628988E-02 A.U. after 16 cycles NFock= 15 Conv=0.71D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005027132 -0.000537268 0.001218439 2 6 -0.000947967 0.000555851 -0.000938611 3 6 0.000519558 -0.000268287 -0.000275522 4 6 -0.002616198 0.002404952 0.003214010 5 6 0.000485454 -0.002796943 -0.000752700 6 6 0.003445475 0.000192759 0.002096981 7 1 -0.000712982 -0.000525396 0.000189857 8 1 0.000099420 -0.000019469 -0.000160195 9 1 -0.000119654 -0.000086531 0.000016238 10 1 -0.000011607 0.000126332 0.000232785 11 6 0.000092135 -0.000025444 -0.000225878 12 1 0.000020981 -0.000003657 -0.000006277 13 6 0.000104068 0.000057162 0.000127072 14 1 0.000002824 0.000005441 0.000014850 15 1 0.000030441 0.000006342 -0.000033005 16 1 0.000012586 -0.000015738 -0.000012585 17 16 0.001974561 0.001553975 -0.001226298 18 8 -0.000123919 0.000154501 0.000129356 19 8 0.002771956 -0.000778580 -0.003608518 ------------------------------------------------------------------- Cartesian Forces: Max 0.005027132 RMS 0.001374378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006428745 RMS 0.001205896 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01775 0.00203 0.00488 0.01047 0.01262 Eigenvalues --- 0.01698 0.01785 0.01931 0.02002 0.02119 Eigenvalues --- 0.02286 0.02824 0.03603 0.04251 0.04439 Eigenvalues --- 0.04513 0.06900 0.07951 0.08530 0.08588 Eigenvalues --- 0.09083 0.10183 0.10503 0.10702 0.10809 Eigenvalues --- 0.10936 0.13588 0.13834 0.14934 0.15456 Eigenvalues --- 0.17965 0.18991 0.25999 0.26326 0.26851 Eigenvalues --- 0.26920 0.27281 0.27909 0.27946 0.28079 Eigenvalues --- 0.35179 0.37174 0.37757 0.39515 0.46483 Eigenvalues --- 0.49687 0.57879 0.62387 0.75331 0.75908 Eigenvalues --- 0.78125 Eigenvectors required to have negative eigenvalues: R4 D32 D7 D1 D24 1 -0.76803 0.21435 -0.21134 0.20786 -0.20135 D2 D33 D26 D8 R19 1 0.18601 0.17711 -0.17438 -0.17289 0.11105 RFO step: Lambda0=1.492961930D-03 Lambda=-4.13193883D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05667047 RMS(Int)= 0.00124026 Iteration 2 RMS(Cart)= 0.00222790 RMS(Int)= 0.00034333 Iteration 3 RMS(Cart)= 0.00000221 RMS(Int)= 0.00034333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80934 0.00096 0.00000 0.00674 0.00644 2.81577 R2 2.60339 0.00336 0.00000 0.02694 0.02689 2.63028 R3 2.06051 0.00044 0.00000 0.00155 0.00155 2.06206 R4 3.75462 0.00643 0.00000 -0.19844 -0.19844 3.55618 R5 2.81207 0.00063 0.00000 -0.00037 -0.00051 2.81156 R6 2.53312 -0.00018 0.00000 -0.00198 -0.00198 2.53114 R7 2.79394 0.00041 0.00000 0.00053 0.00070 2.79464 R8 2.53473 -0.00007 0.00000 -0.00044 -0.00044 2.53428 R9 2.60646 0.00179 0.00000 0.02325 0.02344 2.62990 R10 2.06368 -0.00003 0.00000 -0.00051 -0.00051 2.06317 R11 2.68830 -0.00108 0.00000 -0.02775 -0.02760 2.66069 R12 2.06332 -0.00006 0.00000 0.00047 0.00047 2.06379 R13 2.05251 -0.00005 0.00000 -0.00205 -0.00205 2.05046 R14 2.03998 -0.00002 0.00000 -0.00060 -0.00060 2.03938 R15 2.03957 -0.00001 0.00000 -0.00007 -0.00007 2.03950 R16 2.04227 -0.00001 0.00000 0.00023 0.00023 2.04250 R17 2.04258 -0.00001 0.00000 0.00085 0.00085 2.04343 R18 2.69754 -0.00007 0.00000 0.00709 0.00709 2.70463 R19 2.75477 0.00200 0.00000 0.03302 0.03302 2.78778 A1 2.08974 -0.00050 0.00000 -0.01824 -0.02020 2.06954 A2 2.04661 0.00027 0.00000 0.00420 0.00356 2.05017 A3 1.56054 0.00155 0.00000 0.05827 0.05849 1.61903 A4 2.12299 0.00008 0.00000 -0.00278 -0.00324 2.11975 A5 1.70139 0.00102 0.00000 0.01537 0.01597 1.71736 A6 1.65049 -0.00190 0.00000 -0.00039 -0.00058 1.64991 A7 2.01762 -0.00007 0.00000 -0.00880 -0.00999 2.00762 A8 2.10387 0.00014 0.00000 0.00220 0.00277 2.10663 A9 2.16155 -0.00008 0.00000 0.00644 0.00701 2.16856 A10 2.01138 0.00064 0.00000 -0.00680 -0.00753 2.00385 A11 2.15456 -0.00040 0.00000 -0.00010 0.00023 2.15479 A12 2.11711 -0.00025 0.00000 0.00710 0.00743 2.12453 A13 2.09763 -0.00002 0.00000 -0.00549 -0.00613 2.09150 A14 2.03241 0.00010 0.00000 -0.00010 -0.00035 2.03206 A15 2.09878 0.00020 0.00000 -0.00875 -0.00884 2.08994 A16 2.09023 0.00026 0.00000 -0.00094 -0.00129 2.08894 A17 2.10819 0.00003 0.00000 -0.00939 -0.00919 2.09900 A18 2.07579 -0.00019 0.00000 0.01027 0.01043 2.08622 A19 2.06587 0.00030 0.00000 -0.01181 -0.01241 2.05347 A20 2.11725 -0.00002 0.00000 -0.00333 -0.00307 2.11418 A21 2.08727 -0.00014 0.00000 0.01515 0.01548 2.10276 A22 2.15792 0.00000 0.00000 0.00072 0.00072 2.15864 A23 2.15453 -0.00001 0.00000 -0.00085 -0.00085 2.15368 A24 1.97067 0.00001 0.00000 0.00013 0.00013 1.97080 A25 2.15376 0.00000 0.00000 0.00146 0.00146 2.15522 A26 2.15667 -0.00001 0.00000 -0.00158 -0.00158 2.15510 A27 1.97275 0.00001 0.00000 0.00011 0.00011 1.97286 A28 2.25989 0.00049 0.00000 -0.02490 -0.02490 2.23499 A29 2.08419 0.00480 0.00000 0.01454 0.01454 2.09874 D1 0.50470 -0.00042 0.00000 0.10929 0.10904 0.61374 D2 -2.61882 0.00011 0.00000 0.11920 0.11897 -2.49985 D3 -2.86589 -0.00113 0.00000 0.02954 0.02952 -2.83637 D4 0.29378 -0.00060 0.00000 0.03945 0.03945 0.33323 D5 -1.21071 -0.00246 0.00000 0.05934 0.05966 -1.15105 D6 1.94895 -0.00193 0.00000 0.06925 0.06959 2.01854 D7 -0.49453 0.00046 0.00000 -0.07310 -0.07259 -0.56712 D8 2.81898 -0.00052 0.00000 -0.07462 -0.07416 2.74481 D9 2.88635 0.00118 0.00000 0.00942 0.00945 2.89579 D10 -0.08333 0.00020 0.00000 0.00790 0.00788 -0.07546 D11 1.13941 0.00278 0.00000 0.00059 0.00059 1.14000 D12 -1.83027 0.00180 0.00000 -0.00094 -0.00098 -1.83125 D13 1.22733 -0.00055 0.00000 -0.04414 -0.04419 1.18313 D14 -0.86580 -0.00033 0.00000 -0.03518 -0.03532 -0.90113 D15 -3.00850 -0.00020 0.00000 -0.03501 -0.03482 -3.04332 D16 -0.05050 -0.00057 0.00000 -0.06722 -0.06707 -0.11757 D17 3.10868 -0.00007 0.00000 -0.07970 -0.07950 3.02919 D18 3.07236 -0.00111 0.00000 -0.07755 -0.07746 2.99490 D19 -0.05165 -0.00061 0.00000 -0.09004 -0.08988 -0.14153 D20 -0.02840 -0.00028 0.00000 -0.00817 -0.00824 -0.03665 D21 3.11010 -0.00025 0.00000 -0.01019 -0.01026 3.09984 D22 3.13281 0.00029 0.00000 0.00276 0.00283 3.13564 D23 -0.01188 0.00032 0.00000 0.00074 0.00081 -0.01106 D24 -0.41842 0.00118 0.00000 -0.00389 -0.00371 -0.42214 D25 3.07040 0.00026 0.00000 0.04197 0.04214 3.11255 D26 2.70599 0.00069 0.00000 0.00823 0.00840 2.71439 D27 -0.08837 -0.00023 0.00000 0.05409 0.05425 -0.03411 D28 -0.00186 -0.00027 0.00000 -0.00134 -0.00132 -0.00319 D29 3.12666 -0.00025 0.00000 -0.00071 -0.00069 3.12597 D30 -3.12484 0.00025 0.00000 -0.01442 -0.01443 -3.13927 D31 0.00368 0.00027 0.00000 -0.01378 -0.01380 -0.01012 D32 0.46131 -0.00117 0.00000 0.04411 0.04408 0.50539 D33 -2.82539 -0.00037 0.00000 0.04451 0.04453 -2.78086 D34 -3.04075 -0.00024 0.00000 -0.00176 -0.00159 -3.04234 D35 -0.04426 0.00056 0.00000 -0.00135 -0.00114 -0.04540 D36 0.00588 0.00032 0.00000 -0.00308 -0.00291 0.00297 D37 2.97859 0.00129 0.00000 -0.00340 -0.00321 2.97538 D38 -2.99330 -0.00048 0.00000 -0.00186 -0.00174 -2.99504 D39 -0.02059 0.00049 0.00000 -0.00218 -0.00203 -0.02262 D40 1.84274 -0.00028 0.00000 0.00107 0.00107 1.84380 Item Value Threshold Converged? Maximum Force 0.006429 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.216228 0.001800 NO RMS Displacement 0.056732 0.001200 NO Predicted change in Energy= 5.858985D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.693390 -1.521515 -0.082464 2 6 0 -1.560042 -0.317993 -0.226251 3 6 0 -1.014344 0.926612 0.379357 4 6 0 0.226119 0.743132 1.163326 5 6 0 0.519756 -0.500973 1.713567 6 6 0 0.051540 -1.670021 1.083882 7 1 0 -0.893756 -2.367659 -0.741708 8 1 0 0.665084 1.644154 1.596286 9 1 0 1.219425 -0.582405 2.548154 10 1 0 0.397002 -2.646064 1.408457 11 6 0 -1.590465 2.129852 0.242215 12 1 0 -2.495798 2.299320 -0.320197 13 6 0 -2.751015 -0.401486 -0.833428 14 1 0 -3.133207 -1.311403 -1.274110 15 1 0 -3.431472 0.433418 -0.929355 16 1 0 -1.201398 3.029700 0.693547 17 16 0 1.432549 0.371904 -0.722797 18 8 0 2.784880 0.401658 -0.255113 19 8 0 0.653231 -0.795041 -1.178001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490042 0.000000 3 C 2.511895 1.487814 0.000000 4 C 2.743376 2.499456 1.478857 0.000000 5 C 2.395612 2.849901 2.484266 1.391684 0.000000 6 C 1.391883 2.478231 2.893954 2.420764 1.407979 7 H 1.091196 2.216025 3.481889 3.815795 3.392773 8 H 3.832116 3.481788 2.194598 1.091781 2.153240 9 H 3.385402 3.936074 3.459846 2.159040 1.092110 10 H 2.162502 3.452856 3.976803 3.402343 2.170156 11 C 3.773942 2.492454 1.341085 2.464024 3.679558 12 H 4.231308 2.781149 2.137384 3.468630 4.590359 13 C 2.460128 1.339422 2.500144 3.763044 4.146688 14 H 2.723394 2.135350 3.497463 4.631120 4.788230 15 H 3.469305 2.135702 2.792575 4.225305 4.844618 16 H 4.644763 3.490229 2.134639 2.736218 4.058135 17 S 2.917993 3.110968 2.740389 2.269525 2.744262 18 O 3.978287 4.404211 3.887445 2.945477 3.133884 19 O 1.881849 2.456009 2.858366 2.833762 2.909545 6 7 8 9 10 6 C 0.000000 7 H 2.170958 0.000000 8 H 3.409215 4.898044 0.000000 9 H 2.165862 4.298355 2.484132 0.000000 10 H 1.085059 2.523247 4.302687 2.496794 0.000000 11 C 4.224171 4.656298 2.675240 4.535325 5.302785 12 H 4.920979 4.952262 3.754107 5.507691 5.984427 13 C 3.624855 2.706226 4.664535 5.218451 4.469250 14 H 3.978862 2.532641 5.603704 5.838369 4.630320 15 H 4.539709 3.784342 4.962511 5.895406 5.441121 16 H 4.879508 5.593396 2.493678 4.727288 5.939720 17 S 3.056261 3.594059 2.754227 3.413978 3.837021 18 O 3.681835 4.630146 3.076526 3.358174 4.214028 19 O 2.498747 2.248700 3.694113 3.774920 3.190879 11 12 13 14 15 11 C 0.000000 12 H 1.079191 0.000000 13 C 2.985223 2.760959 0.000000 14 H 4.064669 3.788610 1.080843 0.000000 15 H 2.764014 2.174431 1.081336 1.803391 0.000000 16 H 1.079259 1.799056 4.062758 5.142833 3.787838 17 S 3.627705 4.394193 4.255888 4.897305 4.868794 18 O 4.730500 5.611677 5.623666 6.244732 6.252891 19 O 3.950466 4.497475 3.444199 3.822693 4.272673 16 17 18 19 16 H 0.000000 17 S 4.000948 0.000000 18 O 4.867954 1.431227 0.000000 19 O 4.644457 1.475231 2.612993 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 -0.659175 -1.538566 0.000632 2 6 0 -1.562600 -0.367972 -0.183112 3 6 0 -1.040433 0.919710 0.348684 4 6 0 0.220494 0.809584 1.113506 5 6 0 0.560705 -0.397116 1.717589 6 6 0 0.113325 -1.608426 1.156357 7 1 0 -0.848695 -2.421589 -0.611790 8 1 0 0.642285 1.742729 1.492081 9 1 0 1.279291 -0.417727 2.539729 10 1 0 0.493072 -2.557274 1.520821 11 6 0 -1.653363 2.098346 0.165261 12 1 0 -2.574449 2.214705 -0.384935 13 6 0 -2.762837 -0.514251 -0.759379 14 1 0 -3.127793 -1.455097 -1.146465 15 1 0 -3.468677 0.295819 -0.881304 16 1 0 -1.281032 3.029857 0.563327 17 16 0 1.398317 0.378515 -0.777963 18 8 0 2.758503 0.468655 -0.341867 19 8 0 0.643525 -0.830594 -1.158293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5807150 0.9493656 0.8580145 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 348.4457687800 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 -0.007123 -0.005114 0.002507 Ang= -1.05 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) = 0.606384691139E-02 A.U. after 16 cycles NFock= 15 Conv=0.56D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002113346 0.002642198 -0.008811502 2 6 -0.002137692 0.000757751 -0.000545448 3 6 -0.000635439 0.000149017 0.001002644 4 6 0.000961694 0.003946757 -0.005089463 5 6 0.000180151 -0.007174755 0.000704103 6 6 0.005417472 0.001928062 0.007200671 7 1 -0.001143411 -0.001008236 0.000415269 8 1 -0.000198877 0.000074006 0.000397572 9 1 -0.000282331 -0.000007741 0.000157491 10 1 -0.000321758 -0.000032665 0.000374240 11 6 0.000022470 -0.000236328 -0.000139842 12 1 0.000049137 -0.000002541 -0.000050003 13 6 0.000371042 0.000213052 0.000005957 14 1 -0.000013298 -0.000013567 0.000048075 15 1 0.000064093 0.000037176 -0.000092476 16 1 -0.000005289 -0.000018052 0.000016298 17 16 0.002002741 0.005836757 0.004858596 18 8 0.000716380 0.000059893 0.000121007 19 8 -0.007160431 -0.007150784 -0.000573189 ------------------------------------------------------------------- Cartesian Forces: Max 0.008811502 RMS 0.002789607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007964157 RMS 0.001841279 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04688 0.00417 0.00844 0.01065 0.01338 Eigenvalues --- 0.01695 0.01785 0.01931 0.01994 0.02150 Eigenvalues --- 0.02275 0.02823 0.03637 0.04289 0.04440 Eigenvalues --- 0.04522 0.06898 0.07887 0.08529 0.08588 Eigenvalues --- 0.09121 0.10167 0.10489 0.10701 0.10806 Eigenvalues --- 0.10918 0.13565 0.13767 0.14928 0.15447 Eigenvalues --- 0.17956 0.18929 0.25996 0.26324 0.26851 Eigenvalues --- 0.26920 0.27274 0.27904 0.27946 0.28078 Eigenvalues --- 0.34787 0.37094 0.37709 0.39462 0.46434 Eigenvalues --- 0.49688 0.57821 0.62236 0.75328 0.75889 Eigenvalues --- 0.78115 Eigenvectors required to have negative eigenvalues: R4 D1 D2 D32 D7 1 -0.77241 0.20295 0.18994 0.18919 -0.18450 D8 D33 R19 D24 R11 1 -0.16594 0.16459 0.15726 -0.15558 -0.12244 RFO step: Lambda0=1.612440769D-03 Lambda=-7.82394059D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02766149 RMS(Int)= 0.00040620 Iteration 2 RMS(Cart)= 0.00059526 RMS(Int)= 0.00014305 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00014305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81577 0.00125 0.00000 -0.00257 -0.00267 2.81310 R2 2.63028 0.00677 0.00000 -0.00676 -0.00681 2.62347 R3 2.06206 0.00074 0.00000 0.00083 0.00083 2.06289 R4 3.55618 -0.00623 0.00000 0.12660 0.12660 3.68278 R5 2.81156 -0.00020 0.00000 0.00041 0.00039 2.81195 R6 2.53114 -0.00037 0.00000 0.00062 0.00062 2.53176 R7 2.79464 0.00039 0.00000 -0.00170 -0.00161 2.79303 R8 2.53428 -0.00024 0.00000 0.00054 0.00054 2.53482 R9 2.62990 0.00521 0.00000 -0.00718 -0.00711 2.62279 R10 2.06317 0.00014 0.00000 -0.00009 -0.00009 2.06308 R11 2.66069 -0.00378 0.00000 0.00799 0.00800 2.66870 R12 2.06379 -0.00006 0.00000 -0.00029 -0.00029 2.06350 R13 2.05046 0.00004 0.00000 0.00065 0.00065 2.05111 R14 2.03938 -0.00002 0.00000 0.00026 0.00026 2.03963 R15 2.03950 -0.00001 0.00000 0.00004 0.00004 2.03955 R16 2.04250 0.00000 0.00000 -0.00005 -0.00005 2.04245 R17 2.04343 0.00000 0.00000 -0.00033 -0.00033 2.04310 R18 2.70463 0.00072 0.00000 -0.00299 -0.00299 2.70164 R19 2.78778 0.00764 0.00000 -0.00806 -0.00806 2.77973 A1 2.06954 0.00095 0.00000 0.01645 0.01578 2.08532 A2 2.05017 -0.00056 0.00000 -0.00457 -0.00442 2.04575 A3 1.61903 -0.00135 0.00000 -0.02968 -0.02951 1.58952 A4 2.11975 -0.00032 0.00000 -0.00336 -0.00327 2.11647 A5 1.71736 -0.00182 0.00000 -0.01812 -0.01785 1.69951 A6 1.64991 0.00289 0.00000 0.02003 0.01994 1.66985 A7 2.00762 -0.00090 0.00000 0.00504 0.00456 2.01218 A8 2.10663 0.00064 0.00000 -0.00108 -0.00085 2.10579 A9 2.16856 0.00027 0.00000 -0.00387 -0.00363 2.16492 A10 2.00385 0.00039 0.00000 0.00709 0.00680 2.01065 A11 2.15479 -0.00039 0.00000 -0.00264 -0.00250 2.15229 A12 2.12453 0.00000 0.00000 -0.00443 -0.00429 2.12024 A13 2.09150 0.00054 0.00000 0.00850 0.00812 2.09962 A14 2.03206 -0.00032 0.00000 0.00104 0.00093 2.03299 A15 2.08994 -0.00046 0.00000 0.00279 0.00271 2.09265 A16 2.08894 -0.00022 0.00000 0.00325 0.00297 2.09191 A17 2.09900 0.00010 0.00000 0.00191 0.00203 2.10102 A18 2.08622 0.00008 0.00000 -0.00374 -0.00363 2.08259 A19 2.05347 -0.00100 0.00000 0.00745 0.00703 2.06050 A20 2.11418 0.00073 0.00000 0.00098 0.00112 2.11530 A21 2.10276 0.00022 0.00000 -0.00607 -0.00590 2.09686 A22 2.15864 -0.00001 0.00000 -0.00029 -0.00029 2.15835 A23 2.15368 -0.00001 0.00000 0.00038 0.00038 2.15406 A24 1.97080 0.00002 0.00000 -0.00009 -0.00009 1.97071 A25 2.15522 0.00000 0.00000 -0.00067 -0.00067 2.15455 A26 2.15510 -0.00002 0.00000 0.00066 0.00066 2.15575 A27 1.97286 0.00002 0.00000 0.00002 0.00002 1.97288 A28 2.23499 0.00007 0.00000 0.01025 0.01025 2.24524 A29 2.09874 -0.00796 0.00000 -0.01870 -0.01870 2.08003 D1 0.61374 -0.00002 0.00000 -0.06365 -0.06377 0.54997 D2 -2.49985 -0.00048 0.00000 -0.06674 -0.06685 -2.56670 D3 -2.83637 0.00019 0.00000 -0.03513 -0.03513 -2.87150 D4 0.33323 -0.00027 0.00000 -0.03822 -0.03822 0.29501 D5 -1.15105 0.00269 0.00000 -0.02864 -0.02851 -1.17956 D6 2.01854 0.00223 0.00000 -0.03173 -0.03159 1.98695 D7 -0.56712 -0.00010 0.00000 0.05299 0.05320 -0.51392 D8 2.74481 0.00025 0.00000 0.03795 0.03811 2.78292 D9 2.89579 -0.00028 0.00000 0.02331 0.02339 2.91918 D10 -0.07546 0.00007 0.00000 0.00827 0.00830 -0.06716 D11 1.14000 -0.00249 0.00000 0.01190 0.01188 1.15188 D12 -1.83125 -0.00214 0.00000 -0.00314 -0.00321 -1.83446 D13 1.18313 0.00055 0.00000 0.01934 0.01947 1.20261 D14 -0.90113 0.00010 0.00000 0.01090 0.01079 -0.89033 D15 -3.04332 0.00011 0.00000 0.01325 0.01322 -3.03010 D16 -0.11757 0.00058 0.00000 0.02238 0.02244 -0.09513 D17 3.02919 -0.00002 0.00000 0.02076 0.02081 3.05000 D18 2.99490 0.00107 0.00000 0.02566 0.02570 3.02060 D19 -0.14153 0.00046 0.00000 0.02403 0.02407 -0.11746 D20 -0.03665 0.00029 0.00000 0.00330 0.00328 -0.03337 D21 3.09984 0.00034 0.00000 0.00565 0.00564 3.10547 D22 3.13564 -0.00020 0.00000 -0.00024 -0.00023 3.13541 D23 -0.01106 -0.00014 0.00000 0.00211 0.00213 -0.00894 D24 -0.42214 -0.00092 0.00000 0.02731 0.02737 -0.39476 D25 3.11255 -0.00016 0.00000 -0.00644 -0.00641 3.10613 D26 2.71439 -0.00033 0.00000 0.02890 0.02897 2.74336 D27 -0.03411 0.00043 0.00000 -0.00485 -0.00481 -0.03893 D28 -0.00319 0.00026 0.00000 0.00282 0.00282 -0.00037 D29 3.12597 0.00030 0.00000 0.00248 0.00247 3.12844 D30 -3.13927 -0.00038 0.00000 0.00105 0.00106 -3.13821 D31 -0.01012 -0.00034 0.00000 0.00071 0.00071 -0.00940 D32 0.50539 0.00069 0.00000 -0.04098 -0.04102 0.46437 D33 -2.78086 0.00042 0.00000 -0.02999 -0.02998 -2.81084 D34 -3.04234 -0.00005 0.00000 -0.00644 -0.00642 -3.04877 D35 -0.04540 -0.00033 0.00000 0.00455 0.00462 -0.04079 D36 0.00297 -0.00035 0.00000 -0.00192 -0.00185 0.00112 D37 2.97538 -0.00065 0.00000 0.01373 0.01378 2.98916 D38 -2.99504 -0.00008 0.00000 -0.01329 -0.01324 -3.00828 D39 -0.02262 -0.00038 0.00000 0.00235 0.00239 -0.02023 D40 1.84380 0.00027 0.00000 0.00491 0.00491 1.84872 Item Value Threshold Converged? Maximum Force 0.007964 0.000450 NO RMS Force 0.001841 0.000300 NO Maximum Displacement 0.097693 0.001800 NO RMS Displacement 0.027620 0.001200 NO Predicted change in Energy= 4.374489D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720383 -1.536469 -0.050030 2 6 0 -1.564843 -0.322212 -0.218800 3 6 0 -1.020815 0.920445 0.392792 4 6 0 0.214082 0.743354 1.185363 5 6 0 0.533934 -0.498920 1.715244 6 6 0 0.059589 -1.673124 1.090271 7 1 0 -0.943109 -2.392320 -0.690011 8 1 0 0.650473 1.647068 1.615183 9 1 0 1.249546 -0.581613 2.535870 10 1 0 0.419206 -2.645278 1.412284 11 6 0 -1.595823 2.124037 0.251361 12 1 0 -2.498260 2.293017 -0.316091 13 6 0 -2.740682 -0.391294 -0.857201 14 1 0 -3.124171 -1.298203 -1.302869 15 1 0 -3.405015 0.453118 -0.977796 16 1 0 -1.209211 3.024373 0.703881 17 16 0 1.434427 0.372138 -0.736208 18 8 0 2.789320 0.411469 -0.281666 19 8 0 0.656435 -0.784397 -1.206210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488630 0.000000 3 C 2.514514 1.488021 0.000000 4 C 2.756267 2.504331 1.478005 0.000000 5 C 2.401252 2.859478 2.486106 1.387920 0.000000 6 C 1.388278 2.485440 2.894884 2.423278 1.412214 7 H 1.091633 2.212226 3.486103 3.832567 3.398804 8 H 3.845398 3.485567 2.194407 1.091733 2.151478 9 H 3.388104 3.946680 3.464608 2.156756 1.091956 10 H 2.160203 3.463166 3.978367 3.402410 2.170668 11 C 3.775784 2.491214 1.341369 2.460570 3.682217 12 H 4.230437 2.778516 2.137595 3.465922 4.595153 13 C 2.458569 1.339748 2.498216 3.766977 4.165593 14 H 2.721135 2.135244 3.495965 4.637152 4.809323 15 H 3.467919 2.136222 2.789501 4.226269 4.865610 16 H 4.648506 3.489619 2.135130 2.731416 4.058940 17 S 2.959194 3.121771 2.757444 2.306400 2.753044 18 O 4.020713 4.415991 3.902702 2.982310 3.146939 19 O 1.948844 2.474403 2.876885 2.872163 2.937924 6 7 8 9 10 6 C 0.000000 7 H 2.166114 0.000000 8 H 3.412968 4.916307 0.000000 9 H 2.167291 4.300314 2.484668 0.000000 10 H 1.085403 2.517842 4.303357 2.492112 0.000000 11 C 4.226416 4.659367 2.670834 4.542649 5.306077 12 H 4.924502 4.950828 3.749879 5.517539 5.990462 13 C 3.643797 2.695056 4.665569 5.241286 4.496209 14 H 4.000502 2.515893 5.606923 5.863346 4.662851 15 H 4.560843 3.773635 4.959439 5.922960 5.471490 16 H 4.881150 5.599492 2.487140 4.733372 5.941255 17 S 3.067459 3.646511 2.787305 3.413257 3.840767 18 O 3.698537 4.686044 3.114387 3.360897 4.222631 19 O 2.533750 2.326031 3.724556 3.794215 3.221128 11 12 13 14 15 11 C 0.000000 12 H 1.079328 0.000000 13 C 2.977667 2.749016 0.000000 14 H 4.057488 3.776554 1.080819 0.000000 15 H 2.752448 2.155292 1.081163 1.803240 0.000000 16 H 1.079281 1.799131 4.055756 5.136028 3.776366 17 S 3.636875 4.396851 4.246057 4.887940 4.846145 18 O 4.737773 5.612478 5.617525 6.239809 6.233468 19 O 3.956788 4.496097 3.437549 3.816585 4.251940 16 17 18 19 16 H 0.000000 17 S 4.012110 0.000000 18 O 4.877173 1.429647 0.000000 19 O 4.651431 1.470968 2.614207 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 -0.687242 -1.551989 0.025010 2 6 0 -1.566376 -0.368741 -0.182516 3 6 0 -1.046368 0.913396 0.365137 4 6 0 0.204938 0.803604 1.144032 5 6 0 0.566051 -0.405370 1.722223 6 6 0 0.113655 -1.617919 1.157058 7 1 0 -0.896883 -2.440713 -0.573223 8 1 0 0.623610 1.736431 1.526691 9 1 0 1.296231 -0.433170 2.533661 10 1 0 0.504075 -2.565250 1.515159 11 6 0 -1.655469 2.094211 0.180903 12 1 0 -2.570774 2.214476 -0.378294 13 6 0 -2.749685 -0.496469 -0.797651 14 1 0 -3.115640 -1.431809 -1.196881 15 1 0 -3.438143 0.324229 -0.943912 16 1 0 -1.286111 3.023369 0.587214 17 16 0 1.404893 0.379979 -0.779541 18 8 0 2.765121 0.474556 -0.349744 19 8 0 0.650921 -0.816002 -1.185624 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5639269 0.9413616 0.8562932 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 347.7091268742 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003102 0.000956 0.000392 Ang= -0.37 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) = 0.645052012715E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000376637 -0.000123848 0.000512065 2 6 0.000283152 -0.000042382 0.000106762 3 6 0.000154661 -0.000082249 0.000047295 4 6 -0.000155941 -0.000285412 0.000211007 5 6 -0.000080759 0.000583968 0.000216344 6 6 -0.000254971 -0.000158342 -0.000439205 7 1 0.000225822 0.000184946 -0.000066645 8 1 0.000024975 -0.000023597 -0.000068669 9 1 0.000084611 -0.000015864 -0.000038349 10 1 0.000083153 -0.000024744 -0.000099105 11 6 -0.000043046 0.000027661 0.000019934 12 1 0.000002087 0.000001452 0.000012110 13 6 0.000054658 0.000021906 -0.000193298 14 1 -0.000008761 -0.000001765 -0.000003453 15 1 -0.000001072 0.000003423 -0.000000822 16 1 -0.000001544 -0.000002150 -0.000004768 17 16 -0.000014201 -0.000160670 -0.000317643 18 8 -0.000062887 0.000013330 -0.000033234 19 8 0.000086699 0.000084335 0.000139675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000583968 RMS 0.000172978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000738385 RMS 0.000139033 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05079 0.00399 0.00997 0.01142 0.01430 Eigenvalues --- 0.01712 0.01810 0.01934 0.02004 0.02160 Eigenvalues --- 0.02344 0.02835 0.03616 0.04307 0.04441 Eigenvalues --- 0.04526 0.06906 0.07919 0.08530 0.08588 Eigenvalues --- 0.09140 0.10179 0.10502 0.10705 0.10809 Eigenvalues --- 0.10932 0.13587 0.13819 0.14930 0.15457 Eigenvalues --- 0.17963 0.18976 0.25997 0.26326 0.26851 Eigenvalues --- 0.26920 0.27278 0.27909 0.27946 0.28079 Eigenvalues --- 0.34909 0.37144 0.37737 0.39486 0.46435 Eigenvalues --- 0.49688 0.57866 0.62277 0.75329 0.75899 Eigenvalues --- 0.78116 Eigenvectors required to have negative eigenvalues: R4 D1 D2 D32 D7 1 -0.75822 0.21106 0.20232 0.18663 -0.18658 D8 D33 R19 D24 R11 1 -0.17013 0.16549 0.15931 -0.14724 -0.12517 RFO step: Lambda0=4.494349328D-06 Lambda=-1.72764647D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00802079 RMS(Int)= 0.00004015 Iteration 2 RMS(Cart)= 0.00007707 RMS(Int)= 0.00000173 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000173 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81310 -0.00020 0.00000 0.00006 0.00006 2.81316 R2 2.62347 -0.00029 0.00000 0.00060 0.00060 2.62407 R3 2.06289 -0.00015 0.00000 -0.00035 -0.00035 2.06254 R4 3.68278 0.00011 0.00000 -0.01680 -0.01680 3.66598 R5 2.81195 0.00000 0.00000 -0.00004 -0.00004 2.81191 R6 2.53176 0.00005 0.00000 0.00006 0.00006 2.53181 R7 2.79303 -0.00013 0.00000 -0.00055 -0.00055 2.79247 R8 2.53482 0.00004 0.00000 0.00006 0.00006 2.53488 R9 2.62279 -0.00034 0.00000 -0.00001 -0.00001 2.62278 R10 2.06308 -0.00004 0.00000 -0.00010 -0.00010 2.06298 R11 2.66870 0.00034 0.00000 -0.00011 -0.00011 2.66859 R12 2.06350 0.00003 0.00000 0.00000 0.00000 2.06350 R13 2.05111 0.00002 0.00000 -0.00002 -0.00002 2.05109 R14 2.03963 -0.00001 0.00000 -0.00009 -0.00009 2.03954 R15 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R16 2.04245 0.00001 0.00000 0.00003 0.00003 2.04248 R17 2.04310 0.00000 0.00000 0.00004 0.00004 2.04315 R18 2.70164 -0.00007 0.00000 -0.00011 -0.00011 2.70153 R19 2.77973 -0.00027 0.00000 0.00076 0.00076 2.78048 A1 2.08532 -0.00002 0.00000 0.00024 0.00024 2.08556 A2 2.04575 0.00008 0.00000 0.00035 0.00035 2.04610 A3 1.58952 -0.00009 0.00000 0.00334 0.00334 1.59286 A4 2.11647 -0.00002 0.00000 0.00014 0.00014 2.11661 A5 1.69951 0.00029 0.00000 -0.00016 -0.00016 1.69935 A6 1.66985 -0.00033 0.00000 -0.00562 -0.00563 1.66422 A7 2.01218 0.00003 0.00000 -0.00006 -0.00007 2.01211 A8 2.10579 -0.00002 0.00000 -0.00003 -0.00003 2.10576 A9 2.16492 -0.00001 0.00000 0.00016 0.00016 2.16509 A10 2.01065 0.00003 0.00000 -0.00028 -0.00029 2.01037 A11 2.15229 -0.00002 0.00000 -0.00010 -0.00009 2.15219 A12 2.12024 -0.00001 0.00000 0.00038 0.00038 2.12062 A13 2.09962 0.00004 0.00000 -0.00023 -0.00024 2.09939 A14 2.03299 -0.00001 0.00000 0.00012 0.00012 2.03311 A15 2.09265 -0.00001 0.00000 -0.00017 -0.00017 2.09248 A16 2.09191 -0.00010 0.00000 -0.00055 -0.00056 2.09136 A17 2.10102 0.00005 0.00000 0.00020 0.00020 2.10122 A18 2.08259 0.00004 0.00000 0.00008 0.00008 2.08267 A19 2.06050 0.00008 0.00000 -0.00036 -0.00036 2.06014 A20 2.11530 -0.00009 0.00000 -0.00069 -0.00069 2.11460 A21 2.09686 0.00001 0.00000 0.00060 0.00060 2.09746 A22 2.15835 0.00000 0.00000 0.00016 0.00016 2.15851 A23 2.15406 0.00000 0.00000 -0.00016 -0.00016 2.15390 A24 1.97071 0.00000 0.00000 0.00000 0.00000 1.97071 A25 2.15455 0.00001 0.00000 0.00007 0.00007 2.15462 A26 2.15575 -0.00001 0.00000 -0.00007 -0.00007 2.15568 A27 1.97288 0.00000 0.00000 0.00000 0.00000 1.97289 A28 2.24524 0.00004 0.00000 -0.00007 -0.00007 2.24517 A29 2.08003 0.00074 0.00000 0.00236 0.00236 2.08239 D1 0.54997 -0.00008 0.00000 -0.00295 -0.00295 0.54702 D2 -2.56670 -0.00009 0.00000 -0.00614 -0.00614 -2.57284 D3 -2.87150 0.00004 0.00000 -0.00014 -0.00014 -2.87164 D4 0.29501 0.00004 0.00000 -0.00332 -0.00333 0.29168 D5 -1.17956 -0.00037 0.00000 -0.00471 -0.00472 -1.18427 D6 1.98695 -0.00037 0.00000 -0.00790 -0.00790 1.97905 D7 -0.51392 0.00011 0.00000 -0.00169 -0.00169 -0.51561 D8 2.78292 0.00009 0.00000 0.00156 0.00156 2.78448 D9 2.91918 -0.00004 0.00000 -0.00465 -0.00465 2.91453 D10 -0.06716 -0.00005 0.00000 -0.00141 -0.00141 -0.06857 D11 1.15188 0.00017 0.00000 0.00214 0.00214 1.15403 D12 -1.83446 0.00016 0.00000 0.00539 0.00539 -1.82907 D13 1.20261 -0.00011 0.00000 -0.01562 -0.01562 1.18699 D14 -0.89033 -0.00010 0.00000 -0.01638 -0.01638 -0.90671 D15 -3.03010 -0.00006 0.00000 -0.01527 -0.01528 -3.04538 D16 -0.09513 -0.00002 0.00000 0.00691 0.00691 -0.08822 D17 3.05000 0.00001 0.00000 0.00580 0.00580 3.05580 D18 3.02060 -0.00002 0.00000 0.01022 0.01022 3.03082 D19 -0.11746 0.00001 0.00000 0.00910 0.00910 -0.10836 D20 -0.03337 0.00000 0.00000 0.00261 0.00261 -0.03075 D21 3.10547 0.00000 0.00000 0.00212 0.00212 3.10760 D22 3.13541 0.00000 0.00000 -0.00086 -0.00086 3.13455 D23 -0.00894 0.00000 0.00000 -0.00135 -0.00135 -0.01029 D24 -0.39476 0.00004 0.00000 -0.00717 -0.00717 -0.40193 D25 3.10613 -0.00004 0.00000 -0.00630 -0.00630 3.09983 D26 2.74336 0.00002 0.00000 -0.00607 -0.00607 2.73729 D27 -0.03893 -0.00007 0.00000 -0.00520 -0.00520 -0.04413 D28 -0.00037 -0.00001 0.00000 0.00113 0.00113 0.00076 D29 3.12844 -0.00001 0.00000 0.00048 0.00048 3.12892 D30 -3.13821 0.00002 0.00000 -0.00006 -0.00006 -3.13827 D31 -0.00940 0.00002 0.00000 -0.00071 -0.00071 -0.01011 D32 0.46437 -0.00004 0.00000 0.00263 0.00262 0.46699 D33 -2.81084 -0.00010 0.00000 0.00025 0.00025 -2.81059 D34 -3.04877 0.00004 0.00000 0.00178 0.00178 -3.04698 D35 -0.04079 -0.00002 0.00000 -0.00059 -0.00059 -0.04138 D36 0.00112 -0.00004 0.00000 0.00190 0.00190 0.00301 D37 2.98916 -0.00004 0.00000 -0.00143 -0.00143 2.98773 D38 -3.00828 0.00002 0.00000 0.00424 0.00424 -3.00404 D39 -0.02023 0.00002 0.00000 0.00091 0.00091 -0.01933 D40 1.84872 0.00003 0.00000 0.01406 0.01406 1.86278 Item Value Threshold Converged? Maximum Force 0.000738 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.027424 0.001800 NO RMS Displacement 0.008045 0.001200 NO Predicted change in Energy=-6.407071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721120 -1.536959 -0.046356 2 6 0 -1.563588 -0.321719 -0.218278 3 6 0 -1.020455 0.920212 0.395526 4 6 0 0.216026 0.742719 1.184988 5 6 0 0.534136 -0.498742 1.717803 6 6 0 0.057302 -1.673252 1.095434 7 1 0 -0.942106 -2.392610 -0.686894 8 1 0 0.655419 1.646527 1.611406 9 1 0 1.251625 -0.580961 2.536837 10 1 0 0.415817 -2.645644 1.417908 11 6 0 -1.597164 2.123396 0.257285 12 1 0 -2.500884 2.292439 -0.308008 13 6 0 -2.735359 -0.388744 -0.864393 14 1 0 -3.117772 -1.295056 -1.312233 15 1 0 -3.397373 0.456894 -0.989290 16 1 0 -1.210886 3.023225 0.711104 17 16 0 1.425038 0.368766 -0.743075 18 8 0 2.781822 0.423609 -0.296021 19 8 0 0.654220 -0.798909 -1.198376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488662 0.000000 3 C 2.514467 1.487999 0.000000 4 C 2.755246 2.503839 1.477714 0.000000 5 C 2.401213 2.860104 2.485679 1.387916 0.000000 6 C 1.388597 2.485913 2.894388 2.422835 1.412158 7 H 1.091450 2.212336 3.486052 3.830862 3.398323 8 H 3.844167 3.485072 2.194186 1.091682 2.151327 9 H 3.388001 3.947568 3.464258 2.156870 1.091956 10 H 2.160066 3.463492 3.977873 3.402231 2.170974 11 C 3.775957 2.491160 1.341401 2.460602 3.681190 12 H 4.230875 2.778560 2.137671 3.465872 4.594121 13 C 2.458605 1.339778 2.498331 3.767074 4.167666 14 H 2.721194 2.135325 3.496082 4.637116 4.811618 15 H 3.467982 2.136227 2.789645 4.226799 4.868096 16 H 4.648537 3.489527 2.135069 2.731548 4.057437 17 S 2.953506 3.111923 2.753351 2.306291 2.757208 18 O 4.022035 4.409551 3.896429 2.979686 3.155679 19 O 1.939955 2.471229 2.881048 2.872117 2.934045 6 7 8 9 10 6 C 0.000000 7 H 2.166330 0.000000 8 H 3.412463 4.914154 0.000000 9 H 2.167292 4.299648 2.484671 0.000000 10 H 1.085390 2.517573 4.303207 2.492689 0.000000 11 C 4.225433 4.659924 2.671175 4.541531 5.304987 12 H 4.923481 4.952073 3.750147 5.516421 5.989207 13 C 3.645523 2.694948 4.665757 5.244174 4.498046 14 H 4.002622 2.515789 5.606920 5.866592 4.665192 15 H 4.562715 3.773520 4.960239 5.926542 5.473643 16 H 4.879847 5.599814 2.487757 4.731535 5.939850 17 S 3.069308 3.637544 2.787215 3.419046 3.843832 18 O 3.708906 4.685244 3.107314 3.372796 4.237434 19 O 2.526331 2.312953 3.724921 3.788959 3.211263 11 12 13 14 15 11 C 0.000000 12 H 1.079278 0.000000 13 C 2.977331 2.748323 0.000000 14 H 4.057272 3.776128 1.080834 0.000000 15 H 2.751714 2.153384 1.081187 1.803275 0.000000 16 H 1.079284 1.799092 4.055582 5.135919 3.775993 17 S 3.634990 4.393480 4.230537 4.871280 4.829496 18 O 4.729793 5.603539 5.605555 6.228299 6.218052 19 O 3.965797 4.505982 3.430602 3.806185 4.246900 16 17 18 19 16 H 0.000000 17 S 4.013588 0.000000 18 O 4.869705 1.429590 0.000000 19 O 4.661915 1.471369 2.614476 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 -0.685231 -1.551800 0.029252 2 6 0 -1.562582 -0.368118 -0.183510 3 6 0 -1.044826 0.913850 0.366606 4 6 0 0.206809 0.804452 1.144476 5 6 0 0.565747 -0.403192 1.726773 6 6 0 0.112316 -1.616460 1.164126 7 1 0 -0.891813 -2.440686 -0.569471 8 1 0 0.627433 1.737660 1.523905 9 1 0 1.296460 -0.429843 2.537770 10 1 0 0.501447 -2.563702 1.523820 11 6 0 -1.655749 2.094018 0.184028 12 1 0 -2.571447 2.213760 -0.374542 13 6 0 -2.740935 -0.494811 -0.808360 14 1 0 -3.104833 -1.429969 -1.209932 15 1 0 -3.427260 0.326630 -0.960533 16 1 0 -1.287729 3.023069 0.591802 17 16 0 1.398713 0.377038 -0.783128 18 8 0 2.759570 0.487585 -0.359364 19 8 0 0.653560 -0.829729 -1.174774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5591731 0.9436241 0.8584946 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 347.7849960998 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000909 -0.000003 -0.000364 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) = 0.644695803697E-02 A.U. after 15 cycles NFock= 14 Conv=0.46D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000101197 0.000055523 -0.000217320 2 6 -0.000074680 0.000010281 0.000050578 3 6 -0.000042879 0.000010490 -0.000020288 4 6 -0.000037959 0.000145996 -0.000230237 5 6 -0.000023580 -0.000294983 -0.000010623 6 6 0.000226500 0.000102604 0.000348249 7 1 -0.000075609 -0.000080579 0.000044768 8 1 0.000016107 0.000005277 -0.000021511 9 1 -0.000000742 -0.000005487 0.000001909 10 1 0.000006210 0.000003340 0.000010454 11 6 -0.000049346 0.000000537 0.000060752 12 1 0.000000769 0.000003918 0.000001271 13 6 0.000052007 0.000017543 -0.000088013 14 1 -0.000003328 -0.000001559 0.000001719 15 1 -0.000001897 0.000004932 -0.000005641 16 1 -0.000000084 -0.000001839 -0.000002309 17 16 0.000296724 0.000168471 0.000340530 18 8 0.000033629 0.000001143 -0.000007488 19 8 -0.000423040 -0.000145608 -0.000256801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423040 RMS 0.000129068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000410727 RMS 0.000091242 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05039 0.00435 0.01029 0.01244 0.01596 Eigenvalues --- 0.01723 0.01819 0.01938 0.02004 0.02176 Eigenvalues --- 0.02374 0.02844 0.03636 0.04332 0.04445 Eigenvalues --- 0.04526 0.06899 0.07923 0.08530 0.08589 Eigenvalues --- 0.09175 0.10182 0.10502 0.10706 0.10810 Eigenvalues --- 0.10932 0.13599 0.13855 0.14931 0.15460 Eigenvalues --- 0.17963 0.19110 0.25999 0.26328 0.26851 Eigenvalues --- 0.26920 0.27277 0.27912 0.27947 0.28078 Eigenvalues --- 0.35198 0.37198 0.37736 0.39527 0.46454 Eigenvalues --- 0.49681 0.57858 0.62317 0.75325 0.75890 Eigenvalues --- 0.78096 Eigenvectors required to have negative eigenvalues: R4 D1 D2 D32 D7 1 -0.76841 0.20141 0.18769 0.18573 -0.18376 D8 D33 R19 D24 R11 1 -0.16237 0.16168 0.15937 -0.15366 -0.12396 RFO step: Lambda0=9.804140825D-07 Lambda=-6.28394567D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285357 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00001140 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81316 0.00006 0.00000 -0.00005 -0.00005 2.81311 R2 2.62407 0.00026 0.00000 -0.00012 -0.00012 2.62394 R3 2.06254 0.00005 0.00000 0.00008 0.00008 2.06262 R4 3.66598 -0.00010 0.00000 0.00215 0.00215 3.66813 R5 2.81191 -0.00008 0.00000 -0.00010 -0.00010 2.81181 R6 2.53181 0.00000 0.00000 0.00005 0.00005 2.53186 R7 2.79247 -0.00003 0.00000 -0.00002 -0.00002 2.79246 R8 2.53488 0.00002 0.00000 0.00001 0.00001 2.53489 R9 2.62278 0.00024 0.00000 -0.00006 -0.00006 2.62272 R10 2.06298 0.00000 0.00000 -0.00001 -0.00001 2.06297 R11 2.66859 -0.00017 0.00000 0.00003 0.00003 2.66862 R12 2.06350 0.00000 0.00000 0.00004 0.00004 2.06354 R13 2.05109 0.00000 0.00000 -0.00001 -0.00001 2.05108 R14 2.03954 0.00000 0.00000 0.00001 0.00001 2.03955 R15 2.03955 0.00000 0.00000 -0.00001 -0.00001 2.03954 R16 2.04248 0.00000 0.00000 -0.00001 -0.00001 2.04247 R17 2.04315 0.00001 0.00000 0.00000 0.00000 2.04315 R18 2.70153 0.00003 0.00000 -0.00005 -0.00005 2.70148 R19 2.78048 0.00041 0.00000 -0.00002 -0.00002 2.78046 A1 2.08556 0.00006 0.00000 0.00029 0.00029 2.08585 A2 2.04610 -0.00010 0.00000 -0.00033 -0.00033 2.04577 A3 1.59286 0.00003 0.00000 -0.00171 -0.00171 1.59115 A4 2.11661 0.00004 0.00000 -0.00005 -0.00005 2.11656 A5 1.69935 -0.00014 0.00000 0.00115 0.00115 1.70050 A6 1.66422 0.00012 0.00000 0.00081 0.00080 1.66503 A7 2.01211 0.00003 0.00000 0.00006 0.00006 2.01217 A8 2.10576 -0.00002 0.00000 -0.00003 -0.00003 2.10573 A9 2.16509 -0.00001 0.00000 0.00000 0.00000 2.16509 A10 2.01037 -0.00005 0.00000 -0.00009 -0.00009 2.01027 A11 2.15219 0.00003 0.00000 0.00019 0.00019 2.15238 A12 2.12062 0.00002 0.00000 -0.00010 -0.00010 2.12053 A13 2.09939 0.00005 0.00000 -0.00008 -0.00008 2.09930 A14 2.03311 -0.00003 0.00000 -0.00002 -0.00002 2.03310 A15 2.09248 -0.00003 0.00000 0.00008 0.00008 2.09256 A16 2.09136 0.00003 0.00000 0.00000 0.00000 2.09135 A17 2.10122 -0.00001 0.00000 0.00002 0.00002 2.10124 A18 2.08267 -0.00002 0.00000 -0.00004 -0.00004 2.08263 A19 2.06014 -0.00012 0.00000 -0.00015 -0.00015 2.05999 A20 2.11460 0.00007 0.00000 0.00009 0.00009 2.11469 A21 2.09746 0.00005 0.00000 0.00001 0.00001 2.09747 A22 2.15851 0.00001 0.00000 0.00000 0.00000 2.15851 A23 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A24 1.97071 0.00000 0.00000 -0.00001 -0.00001 1.97070 A25 2.15462 0.00000 0.00000 0.00001 0.00001 2.15463 A26 2.15568 0.00000 0.00000 0.00000 0.00000 2.15568 A27 1.97289 0.00000 0.00000 -0.00001 -0.00001 1.97287 A28 2.24517 -0.00001 0.00000 0.00004 0.00004 2.24522 A29 2.08239 -0.00029 0.00000 -0.00053 -0.00053 2.08186 D1 0.54702 -0.00001 0.00000 -0.00112 -0.00112 0.54591 D2 -2.57284 -0.00004 0.00000 -0.00226 -0.00226 -2.57510 D3 -2.87164 -0.00001 0.00000 -0.00148 -0.00148 -2.87312 D4 0.29168 -0.00004 0.00000 -0.00263 -0.00263 0.28906 D5 -1.18427 0.00013 0.00000 -0.00149 -0.00149 -1.18576 D6 1.97905 0.00009 0.00000 -0.00264 -0.00263 1.97641 D7 -0.51561 -0.00001 0.00000 0.00023 0.00023 -0.51538 D8 2.78448 0.00001 0.00000 0.00055 0.00055 2.78503 D9 2.91453 0.00001 0.00000 0.00065 0.00065 2.91518 D10 -0.06857 0.00003 0.00000 0.00097 0.00097 -0.06760 D11 1.15403 -0.00005 0.00000 -0.00104 -0.00104 1.15299 D12 -1.82907 -0.00003 0.00000 -0.00072 -0.00072 -1.82979 D13 1.18699 0.00026 0.00000 0.00728 0.00728 1.19428 D14 -0.90671 0.00021 0.00000 0.00715 0.00715 -0.89956 D15 -3.04538 0.00017 0.00000 0.00681 0.00681 -3.03857 D16 -0.08822 0.00007 0.00000 0.00167 0.00167 -0.08655 D17 3.05580 0.00005 0.00000 0.00216 0.00216 3.05795 D18 3.03082 0.00011 0.00000 0.00286 0.00286 3.03367 D19 -0.10836 0.00008 0.00000 0.00335 0.00335 -0.10501 D20 -0.03075 0.00002 0.00000 0.00083 0.00083 -0.02993 D21 3.10760 0.00002 0.00000 0.00074 0.00074 3.10834 D22 3.13455 -0.00002 0.00000 -0.00042 -0.00042 3.13413 D23 -0.01029 -0.00001 0.00000 -0.00051 -0.00051 -0.01079 D24 -0.40193 -0.00006 0.00000 -0.00141 -0.00141 -0.40334 D25 3.09983 -0.00004 0.00000 -0.00138 -0.00138 3.09845 D26 2.73729 -0.00004 0.00000 -0.00189 -0.00189 2.73540 D27 -0.04413 -0.00002 0.00000 -0.00186 -0.00186 -0.04599 D28 0.00076 0.00001 0.00000 -0.00012 -0.00012 0.00064 D29 3.12892 0.00001 0.00000 -0.00009 -0.00009 3.12883 D30 -3.13827 -0.00001 0.00000 0.00040 0.00040 -3.13787 D31 -0.01011 -0.00001 0.00000 0.00043 0.00043 -0.00968 D32 0.46699 0.00002 0.00000 0.00052 0.00052 0.46751 D33 -2.81059 0.00003 0.00000 0.00034 0.00034 -2.81025 D34 -3.04698 0.00000 0.00000 0.00047 0.00047 -3.04651 D35 -0.04138 0.00000 0.00000 0.00028 0.00028 -0.04109 D36 0.00301 0.00003 0.00000 0.00006 0.00006 0.00308 D37 2.98773 0.00001 0.00000 -0.00025 -0.00025 2.98748 D38 -3.00404 0.00002 0.00000 0.00024 0.00024 -3.00380 D39 -0.01933 0.00000 0.00000 -0.00007 -0.00007 -0.01939 D40 1.86278 0.00004 0.00000 -0.00461 -0.00461 1.85817 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.016675 0.001800 NO RMS Displacement 0.002856 0.001200 NO Predicted change in Energy=-2.651742D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721237 -1.536544 -0.045671 2 6 0 -1.563874 -0.321526 -0.218085 3 6 0 -1.021390 0.920574 0.395821 4 6 0 0.215970 0.743737 1.184034 5 6 0 0.534718 -0.497363 1.717225 6 6 0 0.057798 -1.672299 1.095685 7 1 0 -0.942929 -2.392644 -0.685438 8 1 0 0.655683 1.647873 1.609415 9 1 0 1.252869 -0.579057 2.535760 10 1 0 0.416921 -2.644440 1.418230 11 6 0 -1.599492 2.123291 0.259296 12 1 0 -2.504090 2.291883 -0.304731 13 6 0 -2.734731 -0.388643 -0.865903 14 1 0 -3.116519 -1.295016 -1.314143 15 1 0 -3.396581 0.456969 -0.991844 16 1 0 -1.213559 3.023139 0.713354 17 16 0 1.427936 0.366801 -0.741995 18 8 0 2.785018 0.414785 -0.295141 19 8 0 0.652185 -0.796330 -1.200500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488634 0.000000 3 C 2.514445 1.487946 0.000000 4 C 2.755034 2.503711 1.477704 0.000000 5 C 2.401066 2.860145 2.485583 1.387885 0.000000 6 C 1.388531 2.486041 2.894382 2.422819 1.412174 7 H 1.091493 2.212130 3.486071 3.830778 3.398282 8 H 3.843921 3.484928 2.194162 1.091677 2.151347 9 H 3.387869 3.947661 3.464171 2.156875 1.091977 10 H 2.160056 3.463669 3.977862 3.402202 2.170994 11 C 3.776073 2.491243 1.341406 2.460530 3.680793 12 H 4.231138 2.778745 2.137677 3.465819 4.593751 13 C 2.458580 1.339805 2.498306 3.767116 4.168173 14 H 2.721164 2.135353 3.496053 4.637120 4.812169 15 H 3.467968 2.136252 2.789638 4.226961 4.868769 16 H 4.648570 3.489568 2.135073 2.731440 4.056866 17 S 2.954071 3.114355 2.756898 2.306627 2.755427 18 O 4.020416 4.411458 3.901537 2.982646 3.153646 19 O 1.941091 2.470121 2.880426 2.871950 2.935353 6 7 8 9 10 6 C 0.000000 7 H 2.166277 0.000000 8 H 3.412466 4.914030 0.000000 9 H 2.167299 4.299622 2.484746 0.000000 10 H 1.085386 2.517541 4.303198 2.492687 0.000000 11 C 4.225240 4.660179 2.671078 4.541028 5.304744 12 H 4.923330 4.952470 3.750049 5.515925 5.989005 13 C 3.646069 2.694279 4.665780 5.244856 4.498754 14 H 4.003237 2.514866 5.606898 5.867359 4.666048 15 H 4.563364 3.772875 4.960408 5.927455 5.474485 16 H 4.879514 5.600050 2.487639 4.730777 5.939425 17 S 3.067943 3.638508 2.786870 3.415987 3.841392 18 O 3.705138 4.683117 3.111576 3.368858 4.231121 19 O 2.528455 2.314713 3.724213 3.790471 3.213815 11 12 13 14 15 11 C 0.000000 12 H 1.079281 0.000000 13 C 2.977357 2.748333 0.000000 14 H 4.057328 3.776219 1.080830 0.000000 15 H 2.751638 2.153039 1.081188 1.803265 0.000000 16 H 1.079277 1.799083 4.055647 5.135997 3.776045 17 S 3.640489 4.399769 4.232475 4.872480 4.831824 18 O 4.738177 5.612331 5.607040 6.228156 6.220880 19 O 3.965506 4.505722 3.427734 3.803253 4.243442 16 17 18 19 16 H 0.000000 17 S 4.018914 0.000000 18 O 4.879467 1.429564 0.000000 19 O 4.661779 1.471357 2.614470 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 -0.682529 -1.552139 0.035057 2 6 0 -1.562588 -0.371300 -0.182077 3 6 0 -1.048173 0.913763 0.363792 4 6 0 0.204596 0.810263 1.140623 5 6 0 0.566786 -0.394257 1.727286 6 6 0 0.115836 -1.610756 1.169604 7 1 0 -0.887947 -2.443898 -0.559860 8 1 0 0.623557 1.745920 1.515825 9 1 0 1.298259 -0.416109 2.537771 10 1 0 0.507615 -2.555684 1.532488 11 6 0 -1.662980 2.091582 0.179067 12 1 0 -2.579822 2.207084 -0.378522 13 6 0 -2.739825 -0.502748 -0.808106 14 1 0 -3.101142 -1.440083 -1.206913 15 1 0 -3.427762 0.316642 -0.964017 16 1 0 -1.297250 3.022799 0.583931 17 16 0 1.400322 0.376127 -0.783512 18 8 0 2.761470 0.484146 -0.360118 19 8 0 0.652604 -0.829289 -1.174383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5604772 0.9425355 0.8580280 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 347.7643581146 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001696 0.000058 -0.000756 Ang= 0.21 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) = 0.644356503574E-02 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000076150 -0.000001015 -0.000146474 2 6 -0.000053570 0.000016363 -0.000027492 3 6 0.000005365 0.000003068 -0.000040177 4 6 0.000065755 0.000119737 -0.000125031 5 6 0.000006767 -0.000233951 0.000039574 6 6 0.000208643 0.000091845 0.000188570 7 1 -0.000021685 -0.000053258 0.000035109 8 1 0.000002517 0.000009885 -0.000005820 9 1 -0.000008026 -0.000006441 0.000003679 10 1 -0.000003515 0.000001341 0.000018067 11 6 -0.000029340 -0.000012906 0.000054820 12 1 -0.000003115 -0.000000537 0.000001512 13 6 0.000036176 0.000023852 -0.000056860 14 1 0.000000017 0.000000225 0.000002129 15 1 0.000002004 0.000000160 -0.000005301 16 1 0.000003337 0.000001276 -0.000004646 17 16 0.000100070 0.000175442 0.000112418 18 8 -0.000007260 0.000002278 0.000051648 19 8 -0.000227989 -0.000137363 -0.000095723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233951 RMS 0.000079637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350237 RMS 0.000068674 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04608 0.00090 0.00913 0.01027 0.01229 Eigenvalues --- 0.01709 0.01819 0.01937 0.01988 0.02154 Eigenvalues --- 0.02410 0.02853 0.03637 0.04400 0.04475 Eigenvalues --- 0.04554 0.06887 0.07942 0.08530 0.08588 Eigenvalues --- 0.09114 0.10174 0.10502 0.10704 0.10810 Eigenvalues --- 0.10933 0.13610 0.13846 0.14931 0.15461 Eigenvalues --- 0.17961 0.19185 0.25999 0.26324 0.26851 Eigenvalues --- 0.26920 0.27276 0.27911 0.27947 0.28079 Eigenvalues --- 0.34648 0.37166 0.37729 0.39479 0.46380 Eigenvalues --- 0.49675 0.57853 0.62223 0.75321 0.75880 Eigenvalues --- 0.78080 Eigenvectors required to have negative eigenvalues: R4 D32 D24 D7 D1 1 -0.78560 0.20304 -0.19124 -0.18919 0.18553 D33 D8 D26 R19 D2 1 0.17149 -0.15568 -0.15498 0.15227 0.14701 RFO step: Lambda0=7.424504086D-07 Lambda=-1.67535040D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02689718 RMS(Int)= 0.00016250 Iteration 2 RMS(Cart)= 0.00028577 RMS(Int)= 0.00003278 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81311 0.00002 0.00000 -0.00034 -0.00035 2.81276 R2 2.62394 0.00022 0.00000 0.00014 0.00015 2.62410 R3 2.06262 0.00003 0.00000 0.00043 0.00043 2.06305 R4 3.66813 -0.00012 0.00000 0.00640 0.00640 3.67453 R5 2.81181 0.00001 0.00000 0.00028 0.00025 2.81206 R6 2.53186 -0.00001 0.00000 0.00020 0.00020 2.53207 R7 2.79246 0.00005 0.00000 0.00048 0.00046 2.79292 R8 2.53489 0.00000 0.00000 -0.00006 -0.00006 2.53483 R9 2.62272 0.00016 0.00000 0.00041 0.00042 2.62314 R10 2.06297 0.00001 0.00000 0.00011 0.00011 2.06308 R11 2.66862 -0.00013 0.00000 -0.00067 -0.00064 2.66799 R12 2.06354 0.00000 0.00000 0.00004 0.00004 2.06357 R13 2.05108 0.00000 0.00000 0.00015 0.00015 2.05123 R14 2.03955 0.00000 0.00000 0.00004 0.00004 2.03959 R15 2.03954 0.00000 0.00000 0.00003 0.00003 2.03957 R16 2.04247 0.00000 0.00000 0.00001 0.00001 2.04248 R17 2.04315 0.00000 0.00000 -0.00004 -0.00004 2.04311 R18 2.70148 0.00001 0.00000 0.00068 0.00068 2.70216 R19 2.78046 0.00024 0.00000 0.00079 0.00079 2.78125 A1 2.08585 0.00005 0.00000 0.00378 0.00372 2.08957 A2 2.04577 0.00000 0.00000 -0.00030 -0.00026 2.04551 A3 1.59115 -0.00012 0.00000 -0.00914 -0.00914 1.58201 A4 2.11656 -0.00004 0.00000 -0.00285 -0.00283 2.11373 A5 1.70050 -0.00004 0.00000 0.00105 0.00107 1.70158 A6 1.66503 0.00012 0.00000 0.00572 0.00571 1.67074 A7 2.01217 -0.00005 0.00000 -0.00015 -0.00031 2.01186 A8 2.10573 0.00003 0.00000 0.00047 0.00054 2.10627 A9 2.16509 0.00002 0.00000 -0.00017 -0.00011 2.16498 A10 2.01027 0.00003 0.00000 0.00096 0.00081 2.01108 A11 2.15238 -0.00001 0.00000 0.00044 0.00051 2.15289 A12 2.12053 -0.00002 0.00000 -0.00143 -0.00137 2.11916 A13 2.09930 0.00001 0.00000 -0.00319 -0.00328 2.09602 A14 2.03310 -0.00001 0.00000 0.00011 0.00014 2.03324 A15 2.09256 -0.00001 0.00000 0.00052 0.00055 2.09311 A16 2.09135 -0.00002 0.00000 -0.00101 -0.00104 2.09031 A17 2.10124 0.00001 0.00000 0.00035 0.00037 2.10161 A18 2.08263 0.00000 0.00000 0.00059 0.00060 2.08324 A19 2.05999 -0.00001 0.00000 0.00059 0.00056 2.06055 A20 2.11469 0.00002 0.00000 -0.00024 -0.00023 2.11446 A21 2.09747 -0.00002 0.00000 -0.00039 -0.00037 2.09710 A22 2.15851 0.00000 0.00000 0.00011 0.00011 2.15862 A23 2.15391 0.00000 0.00000 -0.00007 -0.00007 2.15384 A24 1.97070 0.00000 0.00000 -0.00004 -0.00004 1.97066 A25 2.15463 0.00000 0.00000 -0.00020 -0.00020 2.15443 A26 2.15568 0.00000 0.00000 0.00018 0.00018 2.15586 A27 1.97287 0.00000 0.00000 0.00002 0.00002 1.97289 A28 2.24522 0.00003 0.00000 -0.00181 -0.00181 2.24340 A29 2.08186 -0.00035 0.00000 -0.00088 -0.00088 2.08098 D1 0.54591 -0.00004 0.00000 -0.02447 -0.02447 0.52144 D2 -2.57510 -0.00006 0.00000 -0.03249 -0.03249 -2.60760 D3 -2.87312 0.00000 0.00000 -0.02250 -0.02249 -2.89561 D4 0.28906 -0.00002 0.00000 -0.03052 -0.03051 0.25855 D5 -1.18576 0.00008 0.00000 -0.02084 -0.02082 -1.20658 D6 1.97641 0.00006 0.00000 -0.02885 -0.02884 1.94757 D7 -0.51538 0.00003 0.00000 0.00344 0.00347 -0.51192 D8 2.78503 0.00004 0.00000 0.00373 0.00375 2.78877 D9 2.91518 -0.00003 0.00000 0.00091 0.00093 2.91611 D10 -0.06760 -0.00001 0.00000 0.00121 0.00121 -0.06638 D11 1.15299 -0.00014 0.00000 -0.00589 -0.00588 1.14711 D12 -1.82979 -0.00012 0.00000 -0.00559 -0.00560 -1.83538 D13 1.19428 0.00001 0.00000 0.00203 0.00201 1.19628 D14 -0.89956 -0.00002 0.00000 -0.00042 -0.00039 -0.89995 D15 -3.03857 0.00001 0.00000 0.00107 0.00106 -3.03751 D16 -0.08655 0.00004 0.00000 0.03497 0.03498 -0.05157 D17 3.05795 0.00003 0.00000 0.04293 0.04294 3.10089 D18 3.03367 0.00006 0.00000 0.04331 0.04331 3.07698 D19 -0.10501 0.00006 0.00000 0.05127 0.05127 -0.05374 D20 -0.02993 0.00001 0.00000 0.00690 0.00690 -0.02302 D21 3.10834 0.00002 0.00000 0.00705 0.00705 3.11539 D22 3.13413 -0.00001 0.00000 -0.00185 -0.00185 3.13228 D23 -0.01079 -0.00001 0.00000 -0.00170 -0.00170 -0.01250 D24 -0.40334 -0.00003 0.00000 -0.02824 -0.02824 -0.43158 D25 3.09845 -0.00002 0.00000 -0.02076 -0.02078 3.07768 D26 2.73540 -0.00003 0.00000 -0.03603 -0.03603 2.69937 D27 -0.04599 -0.00001 0.00000 -0.02856 -0.02856 -0.07455 D28 0.00064 0.00000 0.00000 -0.00152 -0.00152 -0.00088 D29 3.12883 0.00001 0.00000 -0.00105 -0.00104 3.12778 D30 -3.13787 0.00000 0.00000 0.00692 0.00691 -3.13095 D31 -0.00968 0.00000 0.00000 0.00739 0.00739 -0.00229 D32 0.46751 0.00002 0.00000 0.00767 0.00763 0.47515 D33 -2.81025 0.00000 0.00000 0.00708 0.00706 -2.80319 D34 -3.04651 0.00000 0.00000 -0.00018 -0.00021 -3.04672 D35 -0.04109 -0.00002 0.00000 -0.00077 -0.00078 -0.04187 D36 0.00308 -0.00003 0.00000 0.00416 0.00416 0.00724 D37 2.98748 -0.00004 0.00000 0.00388 0.00390 2.99138 D38 -3.00380 -0.00001 0.00000 0.00476 0.00474 -2.99905 D39 -0.01939 -0.00002 0.00000 0.00448 0.00448 -0.01492 D40 1.85817 -0.00011 0.00000 -0.01235 -0.01235 1.84582 Item Value Threshold Converged? Maximum Force 0.000350 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.091826 0.001800 NO RMS Displacement 0.026902 0.001200 NO Predicted change in Energy=-8.142696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.728531 -1.539276 -0.030716 2 6 0 -1.561516 -0.320452 -0.220678 3 6 0 -1.022094 0.920512 0.398523 4 6 0 0.226969 0.748182 1.169547 5 6 0 0.543854 -0.488808 1.713866 6 6 0 0.055151 -1.666931 1.108491 7 1 0 -0.958674 -2.403538 -0.656765 8 1 0 0.674445 1.655039 1.580958 9 1 0 1.268776 -0.565671 2.526908 10 1 0 0.408937 -2.637851 1.440728 11 6 0 -1.616644 2.117924 0.288964 12 1 0 -2.533294 2.283386 -0.256265 13 6 0 -2.717608 -0.380786 -0.895347 14 1 0 -3.096241 -1.286063 -1.348464 15 1 0 -3.369334 0.469583 -1.040436 16 1 0 -1.232803 3.016178 0.747963 17 16 0 1.422532 0.354967 -0.756639 18 8 0 2.778094 0.400043 -0.303764 19 8 0 0.642679 -0.811246 -1.201505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488450 0.000000 3 C 2.514156 1.488078 0.000000 4 C 2.754283 2.504672 1.477949 0.000000 5 C 2.401253 2.864156 2.483647 1.388108 0.000000 6 C 1.388613 2.488636 2.891258 2.421987 1.411838 7 H 1.091719 2.211976 3.488117 3.830731 3.397598 8 H 3.843108 3.485394 2.194522 1.091734 2.151929 9 H 3.388006 3.952204 3.462203 2.157313 1.091997 10 H 2.160057 3.466020 3.974416 3.401745 2.170528 11 C 3.777043 2.491676 1.341376 2.459783 3.673302 12 H 4.233295 2.779494 2.137732 3.465377 4.586427 13 C 2.458885 1.339913 2.498448 3.769468 4.178133 14 H 2.721511 2.135342 3.496143 4.639208 4.823253 15 H 3.468269 2.136437 2.789888 4.230253 4.880342 16 H 4.648956 3.489901 2.135023 2.729922 4.046530 17 S 2.956720 3.106121 2.762324 2.300909 2.754528 18 O 4.016458 4.399798 3.899425 2.966493 3.138903 19 O 1.944478 2.461986 2.886268 2.868190 2.934811 6 7 8 9 10 6 C 0.000000 7 H 2.164846 0.000000 8 H 3.412072 4.913911 0.000000 9 H 2.167388 4.298263 2.485881 0.000000 10 H 1.085463 2.514903 4.303377 2.492597 0.000000 11 C 4.218015 4.665934 2.670693 4.531636 5.295935 12 H 4.916056 4.960552 3.749639 5.506261 5.979554 13 C 3.654823 2.691151 4.667193 5.257116 4.508533 14 H 4.014094 2.509260 5.608000 5.881398 4.679016 15 H 4.572710 3.770054 4.962778 5.942202 5.485221 16 H 4.870350 5.605508 2.486800 4.717222 5.928176 17 S 3.071891 3.645472 2.777441 3.413634 3.848733 18 O 3.698819 4.684881 3.090716 3.350127 4.229060 19 O 2.532483 2.323030 3.718288 3.788584 3.220639 11 12 13 14 15 11 C 0.000000 12 H 1.079304 0.000000 13 C 2.976284 2.745944 0.000000 14 H 4.056784 3.775019 1.080834 0.000000 15 H 2.748864 2.145640 1.081168 1.803261 0.000000 16 H 1.079294 1.799092 4.055179 5.135823 3.774690 17 S 3.665773 4.429191 4.207295 4.843814 4.801630 18 O 4.755645 5.635607 5.582329 6.200174 6.191800 19 O 3.988242 4.533986 3.401553 3.771813 4.214584 16 17 18 19 16 H 0.000000 17 S 4.049280 0.000000 18 O 4.902813 1.429921 0.000000 19 O 4.686899 1.471777 2.614030 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 -0.674460 -1.555629 0.081195 2 6 0 -1.555396 -0.383814 -0.176266 3 6 0 -1.055601 0.914749 0.351288 4 6 0 0.208773 0.840491 1.112982 5 6 0 0.579204 -0.344913 1.733015 6 6 0 0.127880 -1.578022 1.214330 7 1 0 -0.879592 -2.467603 -0.482786 8 1 0 0.626728 1.788674 1.456707 9 1 0 1.316770 -0.340568 2.538270 10 1 0 0.522406 -2.510895 1.604620 11 6 0 -1.696462 2.079388 0.171843 12 1 0 -2.625565 2.174137 -0.369163 13 6 0 -2.716832 -0.531686 -0.827856 14 1 0 -3.066586 -1.478526 -1.214340 15 1 0 -3.402116 0.282437 -1.018941 16 1 0 -1.341161 3.019810 0.564581 17 16 0 1.393864 0.364298 -0.800910 18 8 0 2.752375 0.489556 -0.372621 19 8 0 0.653207 -0.857008 -1.155826 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5564446 0.9425818 0.8610760 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 347.8217626414 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.010331 -0.000591 -0.003550 Ang= 1.25 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) = 0.645344908384E-02 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086084 -0.000063102 -0.000135881 2 6 0.000140282 0.000107770 -0.000005318 3 6 -0.000282405 0.000046792 0.000151295 4 6 -0.000158118 0.000378333 -0.000243036 5 6 0.000117756 -0.000319521 0.000043405 6 6 0.000165725 0.000101059 0.000039390 7 1 0.000091588 0.000120636 -0.000103395 8 1 -0.000040877 0.000015360 0.000106366 9 1 -0.000008126 -0.000002590 0.000002040 10 1 -0.000019723 -0.000019085 -0.000008696 11 6 0.000076458 -0.000010658 -0.000151831 12 1 0.000010705 0.000001218 -0.000014927 13 6 -0.000047727 -0.000035888 0.000100470 14 1 0.000000830 -0.000001995 -0.000005203 15 1 0.000005832 0.000004076 -0.000003673 16 1 -0.000004310 -0.000001429 0.000009810 17 16 -0.000139725 -0.000117733 0.000557896 18 8 0.000311899 0.000038622 -0.000274465 19 8 -0.000133980 -0.000241864 -0.000064249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000557896 RMS 0.000147528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000760589 RMS 0.000145936 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05679 0.00133 0.00994 0.01017 0.01171 Eigenvalues --- 0.01711 0.01843 0.01937 0.01998 0.02165 Eigenvalues --- 0.02418 0.02850 0.03664 0.04412 0.04482 Eigenvalues --- 0.04637 0.06924 0.07926 0.08530 0.08587 Eigenvalues --- 0.09118 0.10156 0.10499 0.10704 0.10809 Eigenvalues --- 0.10929 0.13610 0.13850 0.14934 0.15463 Eigenvalues --- 0.17965 0.19186 0.26000 0.26322 0.26851 Eigenvalues --- 0.26920 0.27276 0.27910 0.27946 0.28079 Eigenvalues --- 0.33737 0.37136 0.37723 0.39452 0.46315 Eigenvalues --- 0.49681 0.57857 0.62071 0.75324 0.75890 Eigenvalues --- 0.78095 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.78693 0.19419 -0.18662 0.18179 0.16925 D7 D1 D8 D26 R11 1 -0.16568 0.15888 -0.14951 -0.14947 -0.13785 RFO step: Lambda0=7.027772716D-07 Lambda=-2.76426720D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01239680 RMS(Int)= 0.00004178 Iteration 2 RMS(Cart)= 0.00007423 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81276 0.00011 0.00000 0.00016 0.00016 2.81292 R2 2.62410 0.00005 0.00000 -0.00013 -0.00012 2.62397 R3 2.06305 -0.00006 0.00000 -0.00032 -0.00032 2.06273 R4 3.67453 -0.00023 0.00000 -0.00208 -0.00208 3.67245 R5 2.81206 -0.00012 0.00000 -0.00027 -0.00028 2.81178 R6 2.53207 -0.00001 0.00000 -0.00002 -0.00002 2.53204 R7 2.79292 -0.00004 0.00000 -0.00021 -0.00021 2.79271 R8 2.53483 -0.00003 0.00000 0.00002 0.00002 2.53485 R9 2.62314 0.00044 0.00000 -0.00006 -0.00006 2.62308 R10 2.06308 0.00004 0.00000 -0.00003 -0.00003 2.06305 R11 2.66799 0.00006 0.00000 0.00037 0.00037 2.66836 R12 2.06357 0.00000 0.00000 -0.00008 -0.00008 2.06349 R13 2.05123 0.00001 0.00000 -0.00004 -0.00004 2.05119 R14 2.03959 0.00000 0.00000 0.00000 0.00000 2.03959 R15 2.03957 0.00000 0.00000 0.00000 0.00000 2.03957 R16 2.04248 0.00000 0.00000 0.00001 0.00001 2.04249 R17 2.04311 0.00000 0.00000 0.00002 0.00002 2.04313 R18 2.70216 0.00021 0.00000 -0.00046 -0.00046 2.70170 R19 2.78125 0.00011 0.00000 -0.00046 -0.00046 2.78080 A1 2.08957 -0.00006 0.00000 -0.00118 -0.00119 2.08838 A2 2.04551 -0.00014 0.00000 -0.00022 -0.00021 2.04530 A3 1.58201 0.00032 0.00000 0.00443 0.00443 1.58644 A4 2.11373 0.00021 0.00000 0.00175 0.00175 2.11549 A5 1.70158 -0.00020 0.00000 -0.00195 -0.00195 1.69962 A6 1.67074 -0.00015 0.00000 -0.00367 -0.00367 1.66707 A7 2.01186 0.00026 0.00000 0.00077 0.00074 2.01260 A8 2.10627 -0.00014 0.00000 -0.00059 -0.00058 2.10569 A9 2.16498 -0.00012 0.00000 -0.00021 -0.00020 2.16478 A10 2.01108 -0.00013 0.00000 -0.00031 -0.00035 2.01073 A11 2.15289 0.00002 0.00000 -0.00027 -0.00026 2.15263 A12 2.11916 0.00011 0.00000 0.00063 0.00064 2.11980 A13 2.09602 -0.00001 0.00000 0.00203 0.00201 2.09803 A14 2.03324 0.00002 0.00000 -0.00014 -0.00013 2.03311 A15 2.09311 -0.00001 0.00000 -0.00038 -0.00038 2.09273 A16 2.09031 0.00006 0.00000 0.00067 0.00066 2.09097 A17 2.10161 -0.00002 0.00000 -0.00017 -0.00016 2.10144 A18 2.08324 -0.00003 0.00000 -0.00039 -0.00038 2.08285 A19 2.06055 -0.00009 0.00000 0.00003 0.00003 2.06058 A20 2.11446 0.00001 0.00000 -0.00006 -0.00006 2.11440 A21 2.09710 0.00009 0.00000 0.00017 0.00018 2.09728 A22 2.15862 0.00000 0.00000 -0.00006 -0.00006 2.15856 A23 2.15384 0.00000 0.00000 0.00004 0.00004 2.15389 A24 1.97066 0.00000 0.00000 0.00001 0.00001 1.97067 A25 2.15443 0.00000 0.00000 0.00009 0.00009 2.15452 A26 2.15586 -0.00001 0.00000 -0.00007 -0.00007 2.15579 A27 1.97289 0.00000 0.00000 -0.00002 -0.00002 1.97287 A28 2.24340 -0.00006 0.00000 0.00163 0.00163 2.24503 A29 2.08098 0.00017 0.00000 -0.00101 -0.00101 2.07997 D1 0.52144 -0.00001 0.00000 0.00851 0.00851 0.52995 D2 -2.60760 0.00001 0.00000 0.01150 0.01150 -2.59610 D3 -2.89561 0.00006 0.00000 0.01018 0.01018 -2.88543 D4 0.25855 0.00008 0.00000 0.01317 0.01317 0.27172 D5 -1.20658 0.00004 0.00000 0.00832 0.00832 -1.19826 D6 1.94757 0.00006 0.00000 0.01131 0.01131 1.95889 D7 -0.51192 0.00004 0.00000 0.00114 0.00114 -0.51078 D8 2.78877 -0.00002 0.00000 0.00011 0.00011 2.78888 D9 2.91611 0.00003 0.00000 -0.00026 -0.00026 2.91585 D10 -0.06638 -0.00003 0.00000 -0.00129 -0.00129 -0.06767 D11 1.14711 0.00029 0.00000 0.00494 0.00494 1.15205 D12 -1.83538 0.00022 0.00000 0.00391 0.00391 -1.83147 D13 1.19628 0.00035 0.00000 -0.00110 -0.00111 1.19518 D14 -0.89995 0.00038 0.00000 -0.00044 -0.00043 -0.90038 D15 -3.03751 0.00024 0.00000 -0.00104 -0.00104 -3.03855 D16 -0.05157 0.00003 0.00000 -0.01549 -0.01549 -0.06706 D17 3.10089 -0.00003 0.00000 -0.02076 -0.02076 3.08012 D18 3.07698 0.00001 0.00000 -0.01860 -0.01860 3.05839 D19 -0.05374 -0.00006 0.00000 -0.02387 -0.02387 -0.07761 D20 -0.02302 -0.00001 0.00000 -0.00264 -0.00264 -0.02566 D21 3.11539 0.00000 0.00000 -0.00259 -0.00259 3.11280 D22 3.13228 0.00001 0.00000 0.00061 0.00061 3.13289 D23 -0.01250 0.00002 0.00000 0.00066 0.00066 -0.01183 D24 -0.43158 0.00003 0.00000 0.01456 0.01455 -0.41703 D25 3.07768 0.00005 0.00000 0.01028 0.01027 3.08795 D26 2.69937 0.00010 0.00000 0.01971 0.01971 2.71908 D27 -0.07455 0.00011 0.00000 0.01543 0.01543 -0.05912 D28 -0.00088 0.00002 0.00000 0.00150 0.00150 0.00062 D29 3.12778 0.00003 0.00000 0.00110 0.00110 3.12889 D30 -3.13095 -0.00005 0.00000 -0.00408 -0.00408 -3.13504 D31 -0.00229 -0.00004 0.00000 -0.00448 -0.00448 -0.00677 D32 0.47515 -0.00005 0.00000 -0.00525 -0.00526 0.46989 D33 -2.80319 0.00003 0.00000 -0.00431 -0.00432 -2.80751 D34 -3.04672 -0.00006 0.00000 -0.00075 -0.00076 -3.04748 D35 -0.04187 0.00002 0.00000 0.00019 0.00018 -0.04169 D36 0.00724 0.00008 0.00000 -0.00229 -0.00229 0.00495 D37 2.99138 0.00013 0.00000 -0.00130 -0.00129 2.99009 D38 -2.99905 -0.00001 0.00000 -0.00324 -0.00324 -3.00229 D39 -0.01492 0.00005 0.00000 -0.00224 -0.00224 -0.01716 D40 1.84582 0.00076 0.00000 0.01715 0.01715 1.86297 Item Value Threshold Converged? Maximum Force 0.000761 0.000450 NO RMS Force 0.000146 0.000300 YES Maximum Displacement 0.044331 0.001800 NO RMS Displacement 0.012397 0.001200 NO Predicted change in Energy=-1.352148D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726128 -1.538373 -0.036204 2 6 0 -1.562879 -0.320852 -0.218486 3 6 0 -1.022809 0.920565 0.398887 4 6 0 0.220514 0.746320 1.178498 5 6 0 0.539799 -0.492891 1.716238 6 6 0 0.057013 -1.669569 1.102893 7 1 0 -0.952486 -2.398433 -0.669086 8 1 0 0.663522 1.651916 1.597415 9 1 0 1.261944 -0.572083 2.531466 10 1 0 0.414120 -2.641040 1.429852 11 6 0 -1.609205 2.120648 0.275386 12 1 0 -2.519631 2.287602 -0.279724 13 6 0 -2.724833 -0.383818 -0.882740 14 1 0 -3.104510 -1.289421 -1.334336 15 1 0 -3.380734 0.464630 -1.020109 16 1 0 -1.224678 3.019774 0.732095 17 16 0 1.424563 0.358476 -0.747970 18 8 0 2.784111 0.407851 -0.308455 19 8 0 0.647006 -0.806110 -1.200253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488535 0.000000 3 C 2.514697 1.487932 0.000000 4 C 2.755259 2.504179 1.477838 0.000000 5 C 2.401387 2.862519 2.484958 1.388075 0.000000 6 C 1.388548 2.487797 2.893170 2.422595 1.412036 7 H 1.091550 2.211778 3.487300 3.831314 3.398202 8 H 3.844188 3.485136 2.194323 1.091720 2.151656 9 H 3.388078 3.950314 3.463522 2.157147 1.091953 10 H 2.159945 3.465374 3.976517 3.402186 2.170796 11 C 3.776949 2.491380 1.341384 2.460135 3.677617 12 H 4.232498 2.779056 2.137704 3.465596 4.590765 13 C 2.458544 1.339900 2.498173 3.768419 4.174255 14 H 2.720997 2.135385 3.495937 4.638357 4.818864 15 H 3.468000 2.136393 2.789487 4.228736 4.875964 16 H 4.649251 3.489665 2.135054 2.730650 4.052251 17 S 2.954677 3.109124 2.760590 2.304656 2.753172 18 O 4.022895 4.408563 3.905874 2.982888 3.153990 19 O 1.943376 2.466360 2.885643 2.872349 2.935220 6 7 8 9 10 6 C 0.000000 7 H 2.165697 0.000000 8 H 3.412428 4.914655 0.000000 9 H 2.167292 4.299162 2.485303 0.000000 10 H 1.085442 2.516349 4.303458 2.492578 0.000000 11 C 4.222179 4.663196 2.670723 4.536981 5.300973 12 H 4.920358 4.956457 3.749695 5.511887 5.985069 13 C 3.651651 2.691752 4.666512 5.252298 4.505125 14 H 4.009965 2.510711 5.607556 5.875790 4.674223 15 H 4.569469 3.770508 4.961561 5.936575 5.481643 16 H 4.875465 5.603067 2.486989 4.724666 5.934420 17 S 3.067385 3.641034 2.784421 3.412783 3.842005 18 O 3.707376 4.686944 3.110777 3.367850 4.234891 19 O 2.529453 2.318621 3.724125 3.789280 3.215378 11 12 13 14 15 11 C 0.000000 12 H 1.079303 0.000000 13 C 2.976278 2.746311 0.000000 14 H 4.056564 3.774835 1.080837 0.000000 15 H 2.749367 2.147766 1.081176 1.803256 0.000000 16 H 1.079292 1.799098 4.054947 5.135471 3.774594 17 S 3.654622 4.415592 4.217422 4.855089 4.814168 18 O 4.751397 5.627074 5.595087 6.213615 6.206045 19 O 3.979184 4.521727 3.412981 3.784895 4.227283 16 17 18 19 16 H 0.000000 17 S 4.036283 0.000000 18 O 4.896456 1.429679 0.000000 19 O 4.677024 1.471535 2.614617 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 -0.678099 -1.554571 0.060975 2 6 0 -1.558549 -0.378689 -0.179542 3 6 0 -1.054187 0.914124 0.357297 4 6 0 0.203813 0.827688 1.127993 5 6 0 0.572221 -0.366590 1.731921 6 6 0 0.122918 -1.592641 1.194547 7 1 0 -0.882316 -2.457205 -0.517841 8 1 0 0.620357 1.770599 1.487522 9 1 0 1.306543 -0.373709 2.540055 10 1 0 0.517310 -2.530794 1.572049 11 6 0 -1.683131 2.084485 0.172919 12 1 0 -2.605471 2.187969 -0.377967 13 6 0 -2.725638 -0.519456 -0.822520 14 1 0 -3.079290 -1.462141 -1.215567 15 1 0 -3.412068 0.296914 -0.999422 16 1 0 -1.324345 3.021169 0.571376 17 16 0 1.396987 0.369103 -0.789681 18 8 0 2.759270 0.489883 -0.373055 19 8 0 0.654654 -0.845450 -1.162801 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5576593 0.9419906 0.8592649 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 347.7471508312 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004496 0.000575 0.001345 Ang= -0.54 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) = 0.644201298542E-02 A.U. after 15 cycles NFock= 14 Conv=0.25D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017759 -0.000008141 -0.000018795 2 6 -0.000000898 -0.000011833 -0.000030802 3 6 0.000026871 -0.000014468 -0.000024900 4 6 0.000057530 -0.000057097 0.000037797 5 6 -0.000001559 0.000010258 0.000011134 6 6 -0.000038299 -0.000009826 0.000029075 7 1 0.000006957 -0.000020886 0.000011628 8 1 0.000001609 -0.000000357 -0.000005120 9 1 0.000000237 -0.000000930 0.000001139 10 1 -0.000005442 -0.000000835 0.000004542 11 6 0.000013229 0.000009772 -0.000007669 12 1 -0.000002417 0.000000026 0.000000607 13 6 -0.000022347 -0.000008483 0.000033728 14 1 0.000001320 0.000000912 -0.000001171 15 1 -0.000001957 -0.000001432 0.000001676 16 1 0.000000390 0.000001127 -0.000000634 17 16 0.000079192 0.000074421 -0.000208480 18 8 -0.000096231 -0.000016280 0.000113109 19 8 -0.000035943 0.000054052 0.000053137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208480 RMS 0.000042179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000290608 RMS 0.000047971 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05755 -0.00025 0.01020 0.01059 0.01331 Eigenvalues --- 0.01712 0.01851 0.01943 0.02020 0.02156 Eigenvalues --- 0.02438 0.02853 0.03675 0.04422 0.04493 Eigenvalues --- 0.04964 0.06924 0.07920 0.08530 0.08587 Eigenvalues --- 0.09163 0.10154 0.10500 0.10705 0.10809 Eigenvalues --- 0.10931 0.13640 0.13883 0.14934 0.15471 Eigenvalues --- 0.17967 0.19357 0.26000 0.26320 0.26851 Eigenvalues --- 0.26920 0.27275 0.27914 0.27947 0.28079 Eigenvalues --- 0.33551 0.37151 0.37734 0.39453 0.46311 Eigenvalues --- 0.49687 0.57862 0.62043 0.75323 0.75885 Eigenvalues --- 0.78086 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.78691 0.19336 -0.18850 0.18140 0.17042 D7 D1 D26 D8 R11 1 -0.16198 0.15276 -0.15093 -0.14807 -0.13745 RFO step: Lambda0=2.110598456D-09 Lambda=-2.71424486D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.14826816 RMS(Int)= 0.01192414 Iteration 2 RMS(Cart)= 0.02392999 RMS(Int)= 0.00122049 Iteration 3 RMS(Cart)= 0.00030095 RMS(Int)= 0.00120959 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00120959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81292 -0.00004 0.00000 0.00081 0.00023 2.81315 R2 2.62397 0.00002 0.00000 0.00159 0.00214 2.62612 R3 2.06273 0.00001 0.00000 -0.00031 -0.00031 2.06242 R4 3.67245 0.00003 0.00000 -0.03315 -0.03315 3.63929 R5 2.81178 0.00003 0.00000 0.00089 -0.00036 2.81142 R6 2.53204 0.00000 0.00000 -0.00181 -0.00181 2.53024 R7 2.79271 0.00004 0.00000 -0.00192 -0.00243 2.79028 R8 2.53485 0.00001 0.00000 0.00083 0.00083 2.53568 R9 2.62308 -0.00006 0.00000 -0.00239 -0.00173 2.62135 R10 2.06305 0.00000 0.00000 -0.00064 -0.00064 2.06241 R11 2.66836 -0.00004 0.00000 0.00009 0.00135 2.66971 R12 2.06349 0.00000 0.00000 0.00072 0.00072 2.06421 R13 2.05119 0.00000 0.00000 -0.00081 -0.00081 2.05038 R14 2.03959 0.00000 0.00000 -0.00042 -0.00042 2.03917 R15 2.03957 0.00000 0.00000 -0.00036 -0.00036 2.03921 R16 2.04249 0.00000 0.00000 -0.00016 -0.00016 2.04232 R17 2.04313 0.00000 0.00000 0.00019 0.00019 2.04332 R18 2.70170 -0.00006 0.00000 -0.00127 -0.00127 2.70043 R19 2.78080 0.00001 0.00000 0.00137 0.00137 2.78217 A1 2.08838 0.00001 0.00000 -0.01903 -0.02173 2.06665 A2 2.04530 0.00005 0.00000 0.00590 0.00682 2.05212 A3 1.58644 -0.00012 0.00000 0.03187 0.03198 1.61842 A4 2.11549 -0.00007 0.00000 0.00249 0.00340 2.11889 A5 1.69962 0.00008 0.00000 0.00557 0.00594 1.70557 A6 1.66707 0.00004 0.00000 0.00132 0.00106 1.66813 A7 2.01260 -0.00007 0.00000 -0.00537 -0.01114 2.00147 A8 2.10569 0.00003 0.00000 0.00133 0.00381 2.10949 A9 2.16478 0.00003 0.00000 0.00344 0.00593 2.17071 A10 2.01073 0.00003 0.00000 -0.00169 -0.00742 2.00331 A11 2.15263 -0.00001 0.00000 -0.00411 -0.00170 2.15093 A12 2.11980 -0.00003 0.00000 0.00603 0.00842 2.12823 A13 2.09803 0.00000 0.00000 0.01835 0.01510 2.11314 A14 2.03311 0.00000 0.00000 -0.00152 -0.00013 2.03298 A15 2.09273 0.00000 0.00000 -0.00451 -0.00337 2.08936 A16 2.09097 -0.00004 0.00000 0.00414 0.00305 2.09402 A17 2.10144 0.00002 0.00000 -0.00295 -0.00244 2.09901 A18 2.08285 0.00002 0.00000 -0.00118 -0.00057 2.08229 A19 2.06058 0.00004 0.00000 -0.00385 -0.00504 2.05554 A20 2.11440 -0.00001 0.00000 0.00198 0.00257 2.11697 A21 2.09728 -0.00003 0.00000 0.00198 0.00262 2.09990 A22 2.15856 0.00000 0.00000 -0.00057 -0.00057 2.15799 A23 2.15389 0.00000 0.00000 0.00043 0.00042 2.15431 A24 1.97067 0.00000 0.00000 0.00010 0.00010 1.97077 A25 2.15452 0.00000 0.00000 0.00092 0.00092 2.15544 A26 2.15579 0.00000 0.00000 -0.00108 -0.00108 2.15472 A27 1.97287 0.00000 0.00000 0.00015 0.00014 1.97301 A28 2.24503 0.00002 0.00000 -0.00222 -0.00222 2.24281 A29 2.07997 -0.00003 0.00000 0.02217 0.02217 2.10214 D1 0.52995 0.00002 0.00000 0.15383 0.15341 0.68335 D2 -2.59610 0.00002 0.00000 0.19483 0.19450 -2.40160 D3 -2.88543 0.00001 0.00000 0.11249 0.11244 -2.77298 D4 0.27172 0.00001 0.00000 0.15349 0.15353 0.42525 D5 -1.19826 0.00000 0.00000 0.13096 0.13114 -1.06712 D6 1.95889 0.00000 0.00000 0.17196 0.17223 2.13111 D7 -0.51078 -0.00002 0.00000 -0.02524 -0.02438 -0.53515 D8 2.78888 0.00000 0.00000 -0.02611 -0.02566 2.76322 D9 2.91585 -0.00002 0.00000 0.01745 0.01789 2.93375 D10 -0.06767 0.00000 0.00000 0.01657 0.01661 -0.05106 D11 1.15205 -0.00010 0.00000 0.01167 0.01191 1.16396 D12 -1.83147 -0.00008 0.00000 0.01079 0.01062 -1.82085 D13 1.19518 -0.00012 0.00000 -0.00093 -0.00209 1.19308 D14 -0.90038 -0.00012 0.00000 0.01277 0.01385 -0.88653 D15 -3.03855 -0.00008 0.00000 0.00883 0.00892 -3.02963 D16 -0.06706 -0.00003 0.00000 -0.21255 -0.21209 -0.27915 D17 3.08012 -0.00003 0.00000 -0.25823 -0.25784 2.82228 D18 3.05839 -0.00003 0.00000 -0.25514 -0.25486 2.80353 D19 -0.07761 -0.00003 0.00000 -0.30082 -0.30060 -0.37822 D20 -0.02566 0.00000 0.00000 -0.03685 -0.03715 -0.06281 D21 3.11280 0.00000 0.00000 -0.03934 -0.03964 3.07315 D22 3.13289 0.00000 0.00000 0.00796 0.00825 3.14115 D23 -0.01183 0.00000 0.00000 0.00546 0.00576 -0.00607 D24 -0.41703 0.00000 0.00000 0.16523 0.16514 -0.25189 D25 3.08795 0.00000 0.00000 0.13013 0.12970 -3.06553 D26 2.71908 -0.00001 0.00000 0.20993 0.21020 2.92928 D27 -0.05912 -0.00001 0.00000 0.17483 0.17476 0.11564 D28 0.00062 0.00000 0.00000 0.01013 0.01036 0.01098 D29 3.12889 0.00000 0.00000 0.00624 0.00647 3.13536 D30 -3.13504 0.00001 0.00000 -0.03830 -0.03853 3.10961 D31 -0.00677 0.00001 0.00000 -0.04219 -0.04242 -0.04919 D32 0.46989 0.00002 0.00000 -0.03785 -0.03876 0.43112 D33 -2.80751 -0.00001 0.00000 -0.03791 -0.03837 -2.84588 D34 -3.04748 0.00002 0.00000 -0.00071 -0.00136 -3.04884 D35 -0.04169 -0.00001 0.00000 -0.00077 -0.00097 -0.04266 D36 0.00495 -0.00003 0.00000 -0.03029 -0.03035 -0.02540 D37 2.99009 -0.00005 0.00000 -0.02942 -0.02908 2.96101 D38 -3.00229 0.00000 0.00000 -0.03009 -0.03059 -3.03288 D39 -0.01716 -0.00002 0.00000 -0.02921 -0.02931 -0.04647 D40 1.86297 -0.00029 0.00000 -0.11368 -0.11368 1.74929 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.569191 0.001800 NO RMS Displacement 0.166107 0.001200 NO Predicted change in Energy=-1.320043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.684245 -1.516832 -0.130100 2 6 0 -1.580216 -0.330439 -0.206272 3 6 0 -1.009973 0.916608 0.370846 4 6 0 0.164639 0.714488 1.242424 5 6 0 0.492327 -0.545369 1.721581 6 6 0 0.076620 -1.698117 1.018568 7 1 0 -0.875279 -2.339476 -0.821391 8 1 0 0.560462 1.601972 1.739223 9 1 0 1.175222 -0.652206 2.567414 10 1 0 0.465665 -2.674316 1.288634 11 6 0 -1.484986 2.140220 0.092228 12 1 0 -2.322910 2.321303 -0.563142 13 6 0 -2.820163 -0.436663 -0.700255 14 1 0 -3.220043 -1.350226 -1.116813 15 1 0 -3.526549 0.381772 -0.718906 16 1 0 -1.077387 3.046314 0.513322 17 16 0 1.431972 0.472483 -0.690360 18 8 0 2.747541 0.490563 -0.132683 19 8 0 0.672001 -0.676890 -1.208953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488656 0.000000 3 C 2.505728 1.487739 0.000000 4 C 2.753764 2.497021 1.476555 0.000000 5 C 2.399329 2.838705 2.493745 1.387159 0.000000 6 C 1.389683 2.473031 2.904654 2.424567 1.412751 7 H 1.091385 2.216199 3.470108 3.829812 3.399393 8 H 3.843254 3.478745 2.192817 1.091381 2.148494 9 H 3.388477 3.922921 3.472919 2.155164 1.092334 10 H 2.162144 3.451685 3.989307 3.402462 2.172687 11 C 3.750286 2.490447 1.341824 2.465141 3.711730 12 H 4.195716 2.776812 2.137594 3.468403 4.622048 13 C 2.460486 1.338944 2.501077 3.742752 4.104838 14 H 2.726102 2.134966 3.498009 4.613579 4.741936 15 H 3.468441 2.135006 2.794059 4.193135 4.792383 16 H 4.625025 3.488999 2.135531 2.740735 4.101717 17 S 2.957979 3.154727 2.699352 2.323867 2.781441 18 O 3.975777 4.405559 3.814966 2.934697 3.097974 19 O 1.925832 2.489554 2.804289 2.864018 2.938981 6 7 8 9 10 6 C 0.000000 7 H 2.168618 0.000000 8 H 3.412336 4.914581 0.000000 9 H 2.167897 4.305280 2.478942 0.000000 10 H 1.085014 2.522390 4.301006 2.495531 0.000000 11 C 4.246122 4.612387 2.680701 4.582674 5.330683 12 H 4.941183 4.887248 3.759276 5.556894 6.013437 13 C 3.596801 2.723591 4.640658 5.165968 4.445159 14 H 3.943205 2.561993 5.582529 5.777466 4.596067 15 H 4.508612 3.800648 4.922900 5.828865 5.413655 16 H 4.908832 5.552391 2.504298 4.792974 5.975594 17 S 3.077160 3.639737 2.817472 3.456000 3.840899 18 O 3.639989 4.648469 3.085867 3.326955 4.152537 19 O 2.521751 2.304011 3.727921 3.809827 3.204719 11 12 13 14 15 11 C 0.000000 12 H 1.079082 0.000000 13 C 3.008497 2.805786 0.000000 14 H 4.081104 3.819885 1.080750 0.000000 15 H 2.813904 2.287966 1.081279 1.803356 0.000000 16 H 1.079103 1.798817 4.079359 5.155374 3.823162 17 S 3.449991 4.187298 4.348252 5.014516 4.959433 18 O 4.548213 5.407992 5.672850 6.322110 6.302357 19 O 3.779124 4.286692 3.537187 3.950933 4.357606 16 17 18 19 16 H 0.000000 17 S 3.790824 0.000000 18 O 4.645349 1.429004 0.000000 19 O 4.459691 1.472261 2.613269 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 -0.745678 -1.503793 -0.209832 2 6 0 -1.602325 -0.286542 -0.186377 3 6 0 -0.970112 0.905906 0.439516 4 6 0 0.225881 0.615750 1.255374 5 6 0 0.526126 -0.679663 1.650304 6 6 0 0.047223 -1.775755 0.898574 7 1 0 -0.988402 -2.278473 -0.939267 8 1 0 0.668754 1.459726 1.787050 9 1 0 1.233385 -0.857308 2.463582 10 1 0 0.411392 -2.778038 1.098738 11 6 0 -1.411918 2.158341 0.247927 12 1 0 -2.264970 2.404089 -0.365529 13 6 0 -2.861321 -0.323756 -0.640597 14 1 0 -3.306407 -1.198261 -1.093544 15 1 0 -3.539319 0.516871 -0.587416 16 1 0 -0.959224 3.024881 0.704699 17 16 0 1.417471 0.444883 -0.732407 18 8 0 2.751136 0.388014 -0.222351 19 8 0 0.601114 -0.647334 -1.287542 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5852127 0.9594272 0.8564512 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 348.4636024457 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997406 -0.066160 -0.003569 0.028141 Ang= -8.26 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) = 0.739148226415E-02 A.U. after 17 cycles NFock= 16 Conv=0.43D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120731 -0.001103636 0.000112206 2 6 -0.001013997 0.000300230 -0.000058050 3 6 -0.000462862 0.001247939 -0.000453846 4 6 -0.000524210 0.001419418 -0.000745081 5 6 -0.000167803 -0.000977271 0.000024152 6 6 0.000813298 0.000906563 0.000675728 7 1 0.000177144 0.000369450 -0.000357882 8 1 0.000153886 0.000052546 -0.000271732 9 1 -0.000000031 -0.000027141 -0.000153043 10 1 -0.000024856 0.000098510 0.000066937 11 6 -0.001183637 -0.000750560 0.001113766 12 1 -0.000042110 -0.000163405 0.000098458 13 6 0.000693850 0.000720113 -0.000518403 14 1 0.000009362 -0.000030195 0.000054604 15 1 0.000168272 0.000089766 -0.000052685 16 1 0.000046940 -0.000027202 -0.000049303 17 16 -0.000592150 -0.001405571 0.004404592 18 8 0.002064838 0.000374221 -0.001936640 19 8 -0.000236663 -0.001093776 -0.001953776 ------------------------------------------------------------------- Cartesian Forces: Max 0.004404592 RMS 0.000937136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005522628 RMS 0.001128881 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05818 0.00211 0.01023 0.01095 0.01329 Eigenvalues --- 0.01713 0.01851 0.01942 0.02019 0.02157 Eigenvalues --- 0.02439 0.02852 0.03674 0.04422 0.04495 Eigenvalues --- 0.05113 0.06916 0.07899 0.08530 0.08587 Eigenvalues --- 0.09159 0.10160 0.10509 0.10706 0.10810 Eigenvalues --- 0.10945 0.13641 0.13820 0.14887 0.15410 Eigenvalues --- 0.17963 0.19399 0.25980 0.26324 0.26850 Eigenvalues --- 0.26919 0.27249 0.27917 0.27946 0.28078 Eigenvalues --- 0.33589 0.37133 0.37719 0.39315 0.46287 Eigenvalues --- 0.49682 0.57823 0.62021 0.75323 0.75874 Eigenvalues --- 0.78085 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.78607 0.19530 -0.18494 0.18192 0.17151 D7 D1 D8 D26 R11 1 -0.16057 0.15606 -0.14672 -0.14642 -0.13807 RFO step: Lambda0=4.715700334D-06 Lambda=-1.54813463D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09814938 RMS(Int)= 0.00205125 Iteration 2 RMS(Cart)= 0.00353402 RMS(Int)= 0.00039836 Iteration 3 RMS(Cart)= 0.00000235 RMS(Int)= 0.00039835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81315 0.00178 0.00000 0.00134 0.00116 2.81431 R2 2.62612 0.00025 0.00000 -0.00188 -0.00169 2.62443 R3 2.06242 -0.00008 0.00000 -0.00035 -0.00035 2.06207 R4 3.63929 -0.00034 0.00000 0.02214 0.02214 3.66143 R5 2.81142 -0.00069 0.00000 0.00101 0.00060 2.81202 R6 2.53024 -0.00068 0.00000 0.00070 0.00070 2.53094 R7 2.79028 -0.00034 0.00000 0.00194 0.00177 2.79205 R8 2.53568 -0.00068 0.00000 -0.00093 -0.00093 2.53475 R9 2.62135 0.00182 0.00000 0.00068 0.00089 2.62224 R10 2.06241 -0.00003 0.00000 0.00005 0.00005 2.06246 R11 2.66971 0.00037 0.00000 -0.00109 -0.00068 2.66904 R12 2.06421 -0.00012 0.00000 -0.00061 -0.00061 2.06360 R13 2.05038 -0.00008 0.00000 0.00039 0.00039 2.05077 R14 2.03917 -0.00005 0.00000 0.00038 0.00038 2.03955 R15 2.03921 -0.00002 0.00000 0.00019 0.00019 2.03940 R16 2.04232 0.00000 0.00000 0.00009 0.00009 2.04241 R17 2.04332 -0.00004 0.00000 -0.00009 -0.00009 2.04323 R18 2.70043 0.00115 0.00000 0.00010 0.00010 2.70053 R19 2.78217 0.00082 0.00000 -0.00194 -0.00194 2.78023 A1 2.06665 -0.00076 0.00000 0.01160 0.01068 2.07734 A2 2.05212 -0.00098 0.00000 -0.00515 -0.00488 2.04724 A3 1.61842 0.00299 0.00000 -0.01248 -0.01243 1.60598 A4 2.11889 0.00174 0.00000 0.00145 0.00173 2.12062 A5 1.70557 -0.00197 0.00000 -0.00547 -0.00535 1.70022 A6 1.66813 -0.00098 0.00000 -0.00696 -0.00705 1.66108 A7 2.00147 0.00160 0.00000 0.01093 0.00907 2.01054 A8 2.10949 -0.00006 0.00000 -0.00306 -0.00222 2.10728 A9 2.17071 -0.00154 0.00000 -0.00684 -0.00600 2.16471 A10 2.00331 -0.00057 0.00000 0.00742 0.00548 2.00878 A11 2.15093 -0.00051 0.00000 -0.00122 -0.00048 2.15045 A12 2.12823 0.00108 0.00000 -0.00505 -0.00431 2.12392 A13 2.11314 -0.00040 0.00000 -0.00819 -0.00922 2.10392 A14 2.03298 0.00016 0.00000 -0.00051 -0.00007 2.03291 A15 2.08936 0.00014 0.00000 0.00253 0.00291 2.09227 A16 2.09402 0.00106 0.00000 -0.00014 -0.00052 2.09350 A17 2.09901 -0.00038 0.00000 0.00112 0.00130 2.10031 A18 2.08229 -0.00059 0.00000 -0.00098 -0.00077 2.08152 A19 2.05554 -0.00070 0.00000 0.00405 0.00366 2.05920 A20 2.11697 0.00028 0.00000 -0.00173 -0.00153 2.11544 A21 2.09990 0.00044 0.00000 -0.00260 -0.00239 2.09751 A22 2.15799 -0.00019 0.00000 -0.00032 -0.00033 2.15767 A23 2.15431 0.00007 0.00000 0.00006 0.00005 2.15436 A24 1.97077 0.00012 0.00000 0.00031 0.00031 1.97108 A25 2.15544 0.00005 0.00000 -0.00041 -0.00041 2.15503 A26 2.15472 -0.00018 0.00000 0.00023 0.00023 2.15495 A27 1.97301 0.00012 0.00000 0.00019 0.00018 1.97319 A28 2.24281 -0.00014 0.00000 0.00503 0.00503 2.24784 A29 2.10214 0.00043 0.00000 -0.01859 -0.01859 2.08355 D1 0.68335 -0.00044 0.00000 -0.08604 -0.08610 0.59725 D2 -2.40160 -0.00033 0.00000 -0.10502 -0.10510 -2.50670 D3 -2.77298 -0.00010 0.00000 -0.05933 -0.05935 -2.83233 D4 0.42525 0.00001 0.00000 -0.07831 -0.07834 0.34691 D5 -1.06712 0.00026 0.00000 -0.07451 -0.07443 -1.14155 D6 2.13111 0.00037 0.00000 -0.09349 -0.09343 2.03769 D7 -0.53515 0.00000 0.00000 0.01170 0.01196 -0.52319 D8 2.76322 -0.00023 0.00000 0.01394 0.01407 2.77729 D9 2.93375 0.00018 0.00000 -0.01494 -0.01482 2.91892 D10 -0.05106 -0.00004 0.00000 -0.01270 -0.01271 -0.06378 D11 1.16396 0.00219 0.00000 -0.00341 -0.00334 1.16062 D12 -1.82085 0.00196 0.00000 -0.00116 -0.00123 -1.82208 D13 1.19308 0.00288 0.00000 0.00997 0.00955 1.20263 D14 -0.88653 0.00337 0.00000 0.00114 0.00153 -0.88500 D15 -3.02963 0.00219 0.00000 0.00233 0.00235 -3.02728 D16 -0.27915 0.00107 0.00000 0.12064 0.12074 -0.15841 D17 2.82228 0.00119 0.00000 0.15255 0.15270 2.97498 D18 2.80353 0.00101 0.00000 0.14055 0.14061 2.94414 D19 -0.37822 0.00114 0.00000 0.17245 0.17257 -0.20565 D20 -0.06281 0.00004 0.00000 0.01927 0.01915 -0.04367 D21 3.07315 0.00010 0.00000 0.02169 0.02156 3.09472 D22 3.14115 0.00005 0.00000 -0.00224 -0.00212 3.13903 D23 -0.00607 0.00011 0.00000 0.00018 0.00030 -0.00577 D24 -0.25189 -0.00067 0.00000 -0.09518 -0.09509 -0.34697 D25 -3.06553 -0.00037 0.00000 -0.07520 -0.07526 -3.14080 D26 2.92928 -0.00076 0.00000 -0.12672 -0.12660 2.80268 D27 0.11564 -0.00046 0.00000 -0.10673 -0.10678 0.00886 D28 0.01098 0.00005 0.00000 -0.00840 -0.00831 0.00267 D29 3.13536 0.00001 0.00000 -0.00550 -0.00540 3.12996 D30 3.10961 0.00015 0.00000 0.02602 0.02592 3.13554 D31 -0.04919 0.00010 0.00000 0.02893 0.02883 -0.02036 D32 0.43112 -0.00018 0.00000 0.02320 0.02290 0.45402 D33 -2.84588 0.00051 0.00000 0.02313 0.02295 -2.82293 D34 -3.04884 -0.00049 0.00000 0.00193 0.00176 -3.04708 D35 -0.04266 0.00020 0.00000 0.00186 0.00181 -0.04085 D36 -0.02540 0.00101 0.00000 0.01859 0.01853 -0.00687 D37 2.96101 0.00122 0.00000 0.01645 0.01651 2.97752 D38 -3.03288 0.00031 0.00000 0.01849 0.01832 -3.01456 D39 -0.04647 0.00052 0.00000 0.01635 0.01630 -0.03017 D40 1.74929 0.00552 0.00000 0.10135 0.10135 1.85064 Item Value Threshold Converged? Maximum Force 0.005523 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.321788 0.001800 NO RMS Displacement 0.097943 0.001200 NO Predicted change in Energy=-9.181082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.705729 -1.529475 -0.079230 2 6 0 -1.569310 -0.323831 -0.215489 3 6 0 -1.018894 0.920913 0.386150 4 6 0 0.195335 0.736153 1.207422 5 6 0 0.517081 -0.512763 1.719485 6 6 0 0.064600 -1.680507 1.066424 7 1 0 -0.913375 -2.371270 -0.741786 8 1 0 0.617803 1.634780 1.660367 9 1 0 1.220873 -0.604016 2.549447 10 1 0 0.435890 -2.653990 1.370029 11 6 0 -1.565867 2.131338 0.199435 12 1 0 -2.448206 2.302760 -0.398017 13 6 0 -2.769650 -0.404556 -0.804074 14 1 0 -3.159755 -1.313172 -1.240370 15 1 0 -3.449497 0.431878 -0.889189 16 1 0 -1.175835 3.034867 0.642364 17 16 0 1.443859 0.392843 -0.711250 18 8 0 2.796497 0.429502 -0.251649 19 8 0 0.668879 -0.756264 -1.204700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489267 0.000000 3 C 2.513773 1.488057 0.000000 4 C 2.756893 2.502442 1.477490 0.000000 5 C 2.400905 2.851814 2.488459 1.387631 0.000000 6 C 1.388791 2.480631 2.898985 2.424297 1.412393 7 H 1.091200 2.213425 3.481644 3.832066 3.399722 8 H 3.845835 3.484029 2.193630 1.091407 2.150716 9 H 3.387951 3.938083 3.467249 2.156110 1.092011 10 H 2.160597 3.458950 3.983007 3.402554 2.171074 11 C 3.770815 2.489985 1.341332 2.462603 3.693304 12 H 4.221833 2.775744 2.137137 3.466988 4.604771 13 C 2.459799 1.339315 2.497728 3.760116 4.145197 14 H 2.723468 2.135109 3.495710 4.631204 4.787538 15 H 3.468602 2.135432 2.788096 4.215823 4.840585 16 H 4.644880 3.488780 2.135199 2.735595 4.075761 17 S 2.952200 3.136653 2.747416 2.314731 2.754545 18 O 4.016579 4.430473 3.899420 2.998161 3.157368 19 O 1.937546 2.484960 2.862220 2.875741 2.938230 6 7 8 9 10 6 C 0.000000 7 H 2.168689 0.000000 8 H 3.413199 4.915616 0.000000 9 H 2.166832 4.302374 2.483216 0.000000 10 H 1.085220 2.521946 4.302433 2.491911 0.000000 11 C 4.235593 4.645979 2.673819 4.557482 5.317583 12 H 4.932058 4.931576 3.752807 5.531639 6.001114 13 C 3.627641 2.705107 4.659098 5.216336 4.479081 14 H 3.981544 2.532662 5.601307 5.835711 4.641190 15 H 4.542628 3.783025 4.948752 5.891490 5.451869 16 H 4.894206 5.586687 2.492731 4.756326 5.957368 17 S 3.059618 3.632879 2.801668 3.416957 3.825038 18 O 3.694958 4.674154 3.139301 3.375928 4.208352 19 O 2.525347 2.307826 3.732065 3.797564 3.207004 11 12 13 14 15 11 C 0.000000 12 H 1.079285 0.000000 13 C 2.981087 2.756404 0.000000 14 H 4.059330 3.780320 1.080796 0.000000 15 H 2.760676 2.178080 1.081230 1.803462 0.000000 16 H 1.079202 1.799251 4.057346 5.136737 3.780311 17 S 3.593071 4.346731 4.289303 4.937987 4.896746 18 O 4.704247 5.571125 5.655335 6.284219 6.278448 19 O 3.912024 4.441237 3.479609 3.869089 4.297935 16 17 18 19 16 H 0.000000 17 S 3.959211 0.000000 18 O 4.833902 1.429058 0.000000 19 O 4.602965 1.471236 2.615551 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 -0.696833 -1.541490 -0.048728 2 6 0 -1.578446 -0.349401 -0.188721 3 6 0 -1.032937 0.912346 0.381129 4 6 0 0.198964 0.757090 1.181937 5 6 0 0.546582 -0.478690 1.708747 6 6 0 0.097004 -1.663093 1.084310 7 1 0 -0.906058 -2.397078 -0.692863 8 1 0 0.618236 1.668629 1.611445 9 1 0 1.267130 -0.546780 2.526464 10 1 0 0.486616 -2.626447 1.397127 11 6 0 -1.599046 2.112363 0.184535 12 1 0 -2.494722 2.262325 -0.398673 13 6 0 -2.788592 -0.455407 -0.752701 14 1 0 -3.175064 -1.376237 -1.166019 15 1 0 -3.480750 0.370760 -0.838860 16 1 0 -1.212455 3.028220 0.604571 17 16 0 1.415197 0.396811 -0.754285 18 8 0 2.775725 0.458481 -0.321427 19 8 0 0.645993 -0.770315 -1.213284 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5738592 0.9424712 0.8523098 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 347.7437209446 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998909 0.042466 0.004084 -0.019000 Ang= 5.35 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) = 0.654600271162E-02 A.U. after 16 cycles NFock= 15 Conv=0.38D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000349194 0.000159852 0.000153573 2 6 0.000230927 -0.000081126 0.000176233 3 6 0.000301883 -0.000152150 -0.000174335 4 6 0.000172718 -0.000254999 -0.000252319 5 6 -0.000074182 0.000024451 0.000268183 6 6 0.000188581 0.000005484 -0.000046843 7 1 -0.000004060 -0.000084556 0.000078240 8 1 0.000115101 0.000043486 -0.000152547 9 1 0.000017801 -0.000000949 0.000016374 10 1 -0.000028094 -0.000028053 0.000040793 11 6 -0.000247622 0.000039533 0.000395314 12 1 0.000007757 0.000039895 -0.000003319 13 6 0.000114327 0.000033913 -0.000495004 14 1 -0.000006938 0.000001212 0.000001066 15 1 -0.000026533 -0.000024059 -0.000010586 16 1 0.000016124 0.000008325 -0.000020833 17 16 -0.000061080 0.000400067 -0.000328112 18 8 -0.000165255 -0.000063054 0.000222063 19 8 -0.000202261 -0.000067271 0.000132060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495004 RMS 0.000169300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000707664 RMS 0.000199932 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06040 0.00143 0.01025 0.01143 0.01323 Eigenvalues --- 0.01715 0.01854 0.01943 0.02022 0.02164 Eigenvalues --- 0.02451 0.02856 0.03683 0.04422 0.04497 Eigenvalues --- 0.05243 0.06921 0.07927 0.08530 0.08587 Eigenvalues --- 0.09178 0.10161 0.10505 0.10706 0.10810 Eigenvalues --- 0.10938 0.13683 0.13921 0.14924 0.15488 Eigenvalues --- 0.18003 0.19682 0.25995 0.26329 0.26851 Eigenvalues --- 0.26920 0.27269 0.27920 0.27948 0.28079 Eigenvalues --- 0.33679 0.37165 0.37733 0.39434 0.46309 Eigenvalues --- 0.49688 0.57855 0.62057 0.75340 0.75928 Eigenvalues --- 0.78113 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.78451 0.19544 -0.18851 0.18373 0.17148 D7 D1 D26 D8 R11 1 -0.16234 0.15456 -0.15183 -0.14756 -0.13952 RFO step: Lambda0=1.285557087D-06 Lambda=-3.29119232D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09057199 RMS(Int)= 0.00183404 Iteration 2 RMS(Cart)= 0.00325964 RMS(Int)= 0.00039239 Iteration 3 RMS(Cart)= 0.00000309 RMS(Int)= 0.00039239 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81431 -0.00034 0.00000 -0.00304 -0.00325 2.81106 R2 2.62443 0.00015 0.00000 -0.00109 -0.00095 2.62349 R3 2.06207 0.00002 0.00000 0.00126 0.00126 2.06332 R4 3.66143 -0.00021 0.00000 0.01922 0.01922 3.68065 R5 2.81202 0.00008 0.00000 0.00004 -0.00033 2.81169 R6 2.53094 0.00015 0.00000 0.00179 0.00179 2.53273 R7 2.79205 0.00002 0.00000 0.00087 0.00075 2.79280 R8 2.53475 0.00012 0.00000 0.00047 0.00047 2.53522 R9 2.62224 -0.00014 0.00000 0.00039 0.00060 2.62285 R10 2.06246 0.00002 0.00000 0.00111 0.00111 2.06357 R11 2.66904 -0.00015 0.00000 -0.00083 -0.00046 2.66858 R12 2.06360 0.00002 0.00000 -0.00001 -0.00001 2.06359 R13 2.05077 0.00003 0.00000 0.00068 0.00068 2.05145 R14 2.03955 0.00000 0.00000 -0.00012 -0.00012 2.03943 R15 2.03940 0.00000 0.00000 0.00027 0.00027 2.03966 R16 2.04241 0.00000 0.00000 0.00012 0.00012 2.04252 R17 2.04323 0.00000 0.00000 -0.00027 -0.00027 2.04295 R18 2.70053 -0.00009 0.00000 0.00209 0.00209 2.70262 R19 2.78023 0.00011 0.00000 0.00107 0.00107 2.78131 A1 2.07734 0.00025 0.00000 0.01807 0.01718 2.09452 A2 2.04724 0.00010 0.00000 -0.00174 -0.00137 2.04588 A3 1.60598 -0.00071 0.00000 -0.03427 -0.03423 1.57176 A4 2.12062 -0.00030 0.00000 -0.01008 -0.00982 2.11080 A5 1.70022 0.00026 0.00000 0.00106 0.00137 1.70158 A6 1.66108 0.00026 0.00000 0.01129 0.01121 1.67229 A7 2.01054 -0.00027 0.00000 0.00315 0.00119 2.01173 A8 2.10728 -0.00001 0.00000 -0.00304 -0.00228 2.10500 A9 2.16471 0.00028 0.00000 0.00096 0.00173 2.16643 A10 2.00878 0.00010 0.00000 0.00431 0.00256 2.01134 A11 2.15045 0.00010 0.00000 0.00289 0.00371 2.15416 A12 2.12392 -0.00020 0.00000 -0.00708 -0.00626 2.11766 A13 2.10392 0.00011 0.00000 -0.00534 -0.00634 2.09758 A14 2.03291 -0.00007 0.00000 -0.00040 0.00005 2.03296 A15 2.09227 -0.00004 0.00000 -0.00040 -0.00006 2.09221 A16 2.09350 -0.00022 0.00000 -0.00399 -0.00430 2.08920 A17 2.10031 0.00009 0.00000 0.00170 0.00185 2.10216 A18 2.08152 0.00011 0.00000 0.00214 0.00232 2.08384 A19 2.05920 0.00005 0.00000 0.00207 0.00170 2.06090 A20 2.11544 0.00001 0.00000 -0.00126 -0.00109 2.11435 A21 2.09751 -0.00007 0.00000 -0.00041 -0.00019 2.09732 A22 2.15767 0.00005 0.00000 0.00186 0.00186 2.15953 A23 2.15436 -0.00002 0.00000 -0.00091 -0.00091 2.15345 A24 1.97108 -0.00003 0.00000 -0.00093 -0.00093 1.97015 A25 2.15503 -0.00002 0.00000 -0.00092 -0.00092 2.15411 A26 2.15495 0.00005 0.00000 0.00165 0.00165 2.15660 A27 1.97319 -0.00003 0.00000 -0.00073 -0.00073 1.97247 A28 2.24784 -0.00003 0.00000 -0.00683 -0.00683 2.24101 A29 2.08355 -0.00049 0.00000 -0.00065 -0.00065 2.08289 D1 0.59725 -0.00014 0.00000 -0.09202 -0.09216 0.50509 D2 -2.50670 -0.00022 0.00000 -0.12221 -0.12237 -2.62907 D3 -2.83233 -0.00001 0.00000 -0.07071 -0.07060 -2.90293 D4 0.34691 -0.00009 0.00000 -0.10090 -0.10081 0.24610 D5 -1.14155 -0.00007 0.00000 -0.07609 -0.07589 -1.21744 D6 2.03769 -0.00016 0.00000 -0.10628 -0.10610 1.93159 D7 -0.52319 0.00006 0.00000 0.02032 0.02069 -0.50250 D8 2.77729 0.00014 0.00000 0.01745 0.01765 2.79495 D9 2.91892 -0.00015 0.00000 -0.00361 -0.00336 2.91557 D10 -0.06378 -0.00007 0.00000 -0.00648 -0.00639 -0.07017 D11 1.16062 -0.00056 0.00000 -0.01532 -0.01517 1.14545 D12 -1.82208 -0.00048 0.00000 -0.01819 -0.01821 -1.84028 D13 1.20263 -0.00033 0.00000 -0.01020 -0.01050 1.19213 D14 -0.88500 -0.00050 0.00000 -0.02284 -0.02252 -0.90752 D15 -3.02728 -0.00029 0.00000 -0.01510 -0.01512 -3.04240 D16 -0.15841 0.00013 0.00000 0.12050 0.12045 -0.03796 D17 2.97498 0.00017 0.00000 0.13622 0.13619 3.11117 D18 2.94414 0.00021 0.00000 0.15171 0.15176 3.09590 D19 -0.20565 0.00025 0.00000 0.16743 0.16750 -0.03815 D20 -0.04367 0.00004 0.00000 0.02346 0.02345 -0.02021 D21 3.09472 0.00003 0.00000 0.02315 0.02315 3.11786 D22 3.13903 -0.00004 0.00000 -0.00953 -0.00952 3.12950 D23 -0.00577 -0.00005 0.00000 -0.00984 -0.00983 -0.01561 D24 -0.34697 -0.00016 0.00000 -0.08965 -0.08973 -0.43671 D25 -3.14080 -0.00015 0.00000 -0.07059 -0.07073 3.07166 D26 2.80268 -0.00020 0.00000 -0.10516 -0.10516 2.69752 D27 0.00886 -0.00019 0.00000 -0.08610 -0.08616 -0.07730 D28 0.00267 -0.00003 0.00000 -0.00297 -0.00293 -0.00026 D29 3.12996 0.00000 0.00000 -0.00110 -0.00106 3.12889 D30 3.13554 0.00001 0.00000 0.01381 0.01377 -3.13387 D31 -0.02036 0.00005 0.00000 0.01568 0.01564 -0.00472 D32 0.45402 0.00011 0.00000 0.01909 0.01874 0.47277 D33 -2.82293 -0.00004 0.00000 0.01799 0.01788 -2.80506 D34 -3.04708 0.00010 0.00000 -0.00067 -0.00094 -3.04802 D35 -0.04085 -0.00006 0.00000 -0.00176 -0.00181 -0.04266 D36 -0.00687 -0.00016 0.00000 0.01366 0.01372 0.00685 D37 2.97752 -0.00023 0.00000 0.01642 0.01665 2.99417 D38 -3.01456 -0.00001 0.00000 0.01477 0.01461 -2.99995 D39 -0.03017 -0.00008 0.00000 0.01752 0.01753 -0.01263 D40 1.85064 -0.00057 0.00000 -0.01374 -0.01374 1.83691 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.330045 0.001800 NO RMS Displacement 0.090699 0.001200 NO Predicted change in Energy=-1.933469D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734816 -1.542241 -0.019522 2 6 0 -1.561104 -0.321410 -0.218557 3 6 0 -1.022322 0.918337 0.403159 4 6 0 0.229154 0.746165 1.170179 5 6 0 0.548914 -0.489411 1.715626 6 6 0 0.055595 -1.668317 1.114807 7 1 0 -0.967121 -2.409347 -0.641077 8 1 0 0.678885 1.653719 1.578275 9 1 0 1.278132 -0.564985 2.524950 10 1 0 0.408444 -2.639327 1.448158 11 6 0 -1.616286 2.116582 0.297047 12 1 0 -2.533162 2.284923 -0.246752 13 6 0 -2.708716 -0.379131 -0.908458 14 1 0 -3.084169 -1.284171 -1.364736 15 1 0 -3.356177 0.472570 -1.063841 16 1 0 -1.230926 3.013350 0.757792 17 16 0 1.407333 0.360364 -0.768166 18 8 0 2.762042 0.410246 -0.312486 19 8 0 0.630998 -0.812726 -1.201030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487547 0.000000 3 C 2.513119 1.487881 0.000000 4 C 2.753440 2.504661 1.477888 0.000000 5 C 2.401491 2.867310 2.484574 1.387951 0.000000 6 C 1.388289 2.491131 2.891215 2.421345 1.412150 7 H 1.091864 2.211520 3.488116 3.830010 3.396846 8 H 3.842613 3.485297 2.194491 1.091996 2.151457 9 H 3.388411 3.955682 3.463283 2.157516 1.092005 10 H 2.159798 3.468400 3.974429 3.401613 2.171039 11 C 3.776797 2.492528 1.341582 2.458871 3.673099 12 H 4.234722 2.781845 2.138359 3.464947 4.587707 13 C 2.457501 1.340264 2.499537 3.770689 4.184511 14 H 2.719496 2.135500 3.496814 4.639630 4.829034 15 H 3.467218 2.137100 2.792432 4.233237 4.888823 16 H 4.647984 3.490401 2.135032 2.728007 4.044084 17 S 2.961279 3.094916 2.754371 2.300897 2.761923 18 O 4.015725 4.385628 3.884805 2.954092 3.133776 19 O 1.947717 2.451929 2.881574 2.866051 2.935669 6 7 8 9 10 6 C 0.000000 7 H 2.162915 0.000000 8 H 3.411630 4.913590 0.000000 9 H 2.168050 4.297273 2.485546 0.000000 10 H 1.085581 2.511966 4.303523 2.493738 0.000000 11 C 4.217745 4.667496 2.669007 4.531226 5.295588 12 H 4.917684 4.964287 3.747852 5.507293 5.981138 13 C 3.660193 2.688201 4.668208 5.264769 4.514290 14 H 4.019181 2.504315 5.608306 5.888680 4.684780 15 H 4.579311 3.767196 4.965644 5.952543 5.492397 16 H 4.868326 5.606431 2.483781 4.714096 5.925951 17 S 3.080312 3.650408 2.776543 3.423094 3.861090 18 O 3.698978 4.686654 3.075832 3.347254 4.235467 19 O 2.535000 2.327387 3.716205 3.789866 3.225554 11 12 13 14 15 11 C 0.000000 12 H 1.079222 0.000000 13 C 2.979132 2.750610 0.000000 14 H 4.059720 3.780467 1.080857 0.000000 15 H 2.753546 2.151653 1.081085 1.802960 0.000000 16 H 1.079343 1.798759 4.058224 5.138903 3.780292 17 S 3.655304 4.416254 4.184302 4.820163 4.773996 18 O 4.738445 5.617644 5.559450 6.177091 6.164497 19 O 3.984390 4.529678 3.380428 3.748536 4.191464 16 17 18 19 16 H 0.000000 17 S 4.040705 0.000000 18 O 4.885227 1.430164 0.000000 19 O 4.684293 1.471804 2.612760 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 -0.680021 -1.557776 0.084683 2 6 0 -1.551703 -0.380549 -0.174363 3 6 0 -1.049056 0.912403 0.363605 4 6 0 0.217830 0.830325 1.120188 5 6 0 0.588478 -0.358231 1.733671 6 6 0 0.129379 -1.587653 1.212215 7 1 0 -0.889638 -2.468365 -0.480166 8 1 0 0.640444 1.775904 1.466215 9 1 0 1.330614 -0.359480 2.534738 10 1 0 0.520879 -2.523950 1.597652 11 6 0 -1.686543 2.080757 0.195077 12 1 0 -2.615967 2.184085 -0.343638 13 6 0 -2.705612 -0.519551 -0.841806 14 1 0 -3.054730 -1.462959 -1.237217 15 1 0 -3.384911 0.298271 -1.037930 16 1 0 -1.327172 3.016526 0.595290 17 16 0 1.383089 0.369193 -0.809490 18 8 0 2.741112 0.493401 -0.378542 19 8 0 0.643205 -0.854085 -1.159300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5484757 0.9463477 0.8657833 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 347.9402576185 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999635 0.025112 -0.002507 -0.009691 Ang= 3.10 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) = 0.650315211544E-02 A.U. after 15 cycles NFock= 14 Conv=0.98D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482055 -0.000627073 -0.000043885 2 6 -0.000605126 0.000206646 0.000014122 3 6 -0.000508435 0.000469454 0.000148373 4 6 -0.000314415 0.000616021 0.000108194 5 6 -0.000003635 -0.000140014 -0.000320783 6 6 -0.000171354 0.000229283 0.000088255 7 1 -0.000036874 0.000155327 -0.000151479 8 1 -0.000078856 -0.000041550 0.000096570 9 1 -0.000015197 -0.000003340 -0.000061448 10 1 0.000024470 0.000051049 -0.000052655 11 6 0.000048935 -0.000222478 -0.000186389 12 1 -0.000022375 -0.000091010 0.000023842 13 6 0.000050634 0.000132678 0.000399599 14 1 0.000006435 -0.000008399 0.000019451 15 1 0.000073752 0.000050968 0.000001673 16 1 -0.000009481 -0.000015220 0.000014939 17 16 0.000038213 -0.000889220 0.001266085 18 8 0.000548562 0.000142117 -0.000696089 19 8 0.000492691 -0.000015239 -0.000668376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001266085 RMS 0.000337454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001789469 RMS 0.000485733 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05299 0.00206 0.01002 0.01123 0.01232 Eigenvalues --- 0.01714 0.01850 0.01940 0.02006 0.02158 Eigenvalues --- 0.02427 0.02853 0.03738 0.04422 0.04502 Eigenvalues --- 0.05395 0.06898 0.07953 0.08530 0.08587 Eigenvalues --- 0.09172 0.10157 0.10499 0.10705 0.10809 Eigenvalues --- 0.10931 0.13731 0.13984 0.14938 0.15511 Eigenvalues --- 0.18011 0.19911 0.26002 0.26334 0.26851 Eigenvalues --- 0.26920 0.27278 0.27920 0.27948 0.28079 Eigenvalues --- 0.33933 0.37169 0.37737 0.39473 0.46324 Eigenvalues --- 0.49685 0.57865 0.62151 0.75335 0.75931 Eigenvalues --- 0.78098 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.78764 0.19426 -0.18607 0.17354 0.17130 D7 D1 D8 D26 R11 1 -0.16738 0.16175 -0.15423 -0.14650 -0.13184 RFO step: Lambda0=4.065078419D-06 Lambda=-1.35431009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02202761 RMS(Int)= 0.00012098 Iteration 2 RMS(Cart)= 0.00020978 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81106 0.00089 0.00000 0.00203 0.00201 2.81307 R2 2.62349 -0.00029 0.00000 0.00067 0.00067 2.62416 R3 2.06332 -0.00003 0.00000 -0.00059 -0.00059 2.06274 R4 3.68065 0.00053 0.00000 -0.00732 -0.00732 3.67333 R5 2.81169 -0.00025 0.00000 0.00006 0.00004 2.81172 R6 2.53273 -0.00034 0.00000 -0.00069 -0.00069 2.53204 R7 2.79280 -0.00015 0.00000 -0.00015 -0.00015 2.79266 R8 2.53522 -0.00029 0.00000 -0.00039 -0.00039 2.53483 R9 2.62285 0.00050 0.00000 0.00056 0.00057 2.62342 R10 2.06357 -0.00003 0.00000 -0.00049 -0.00049 2.06309 R11 2.66858 0.00033 0.00000 -0.00054 -0.00052 2.66805 R12 2.06359 -0.00006 0.00000 -0.00008 -0.00008 2.06351 R13 2.05145 -0.00005 0.00000 -0.00024 -0.00024 2.05121 R14 2.03943 -0.00001 0.00000 0.00015 0.00015 2.03958 R15 2.03966 -0.00001 0.00000 -0.00009 -0.00009 2.03957 R16 2.04252 0.00000 0.00000 -0.00003 -0.00003 2.04250 R17 2.04295 0.00000 0.00000 0.00016 0.00016 2.04311 R18 2.70262 0.00030 0.00000 -0.00069 -0.00069 2.70193 R19 2.78131 -0.00012 0.00000 -0.00006 -0.00006 2.78124 A1 2.09452 -0.00058 0.00000 -0.00607 -0.00613 2.08839 A2 2.04588 -0.00032 0.00000 -0.00080 -0.00078 2.04510 A3 1.57176 0.00176 0.00000 0.01489 0.01490 1.58665 A4 2.11080 0.00082 0.00000 0.00470 0.00470 2.11550 A5 1.70158 -0.00085 0.00000 -0.00271 -0.00267 1.69892 A6 1.67229 -0.00061 0.00000 -0.00407 -0.00406 1.66823 A7 2.01173 0.00072 0.00000 0.00108 0.00097 2.01269 A8 2.10500 -0.00003 0.00000 0.00065 0.00069 2.10569 A9 2.16643 -0.00070 0.00000 -0.00178 -0.00174 2.16470 A10 2.01134 -0.00028 0.00000 -0.00056 -0.00065 2.01069 A11 2.15416 -0.00020 0.00000 -0.00158 -0.00153 2.15263 A12 2.11766 0.00048 0.00000 0.00215 0.00220 2.11985 A13 2.09758 -0.00027 0.00000 0.00046 0.00041 2.09799 A14 2.03296 0.00013 0.00000 0.00010 0.00013 2.03309 A15 2.09221 0.00010 0.00000 0.00026 0.00028 2.09249 A16 2.08920 0.00053 0.00000 0.00177 0.00176 2.09096 A17 2.10216 -0.00021 0.00000 -0.00083 -0.00082 2.10134 A18 2.08384 -0.00028 0.00000 -0.00090 -0.00089 2.08295 A19 2.06090 -0.00020 0.00000 -0.00024 -0.00027 2.06063 A20 2.11435 0.00002 0.00000 -0.00007 -0.00006 2.11429 A21 2.09732 0.00019 0.00000 0.00007 0.00008 2.09740 A22 2.15953 -0.00011 0.00000 -0.00094 -0.00094 2.15859 A23 2.15345 0.00005 0.00000 0.00042 0.00042 2.15387 A24 1.97015 0.00006 0.00000 0.00051 0.00051 1.97066 A25 2.15411 0.00003 0.00000 0.00039 0.00039 2.15450 A26 2.15660 -0.00009 0.00000 -0.00077 -0.00077 2.15583 A27 1.97247 0.00006 0.00000 0.00038 0.00038 1.97285 A28 2.24101 0.00003 0.00000 0.00338 0.00338 2.24438 A29 2.08289 0.00086 0.00000 -0.00337 -0.00337 2.07952 D1 0.50509 0.00008 0.00000 0.02425 0.02423 0.52932 D2 -2.62907 0.00020 0.00000 0.03145 0.03143 -2.59764 D3 -2.90293 -0.00012 0.00000 0.01614 0.01616 -2.88677 D4 0.24610 -0.00001 0.00000 0.02334 0.02336 0.26946 D5 -1.21744 0.00009 0.00000 0.01923 0.01925 -1.19819 D6 1.93159 0.00021 0.00000 0.02642 0.02645 1.95803 D7 -0.50250 -0.00017 0.00000 -0.00813 -0.00810 -0.51060 D8 2.79495 -0.00030 0.00000 -0.00632 -0.00630 2.78865 D9 2.91557 0.00023 0.00000 0.00122 0.00124 2.91681 D10 -0.07017 0.00009 0.00000 0.00303 0.00305 -0.06713 D11 1.14545 0.00129 0.00000 0.00660 0.00662 1.15207 D12 -1.84028 0.00115 0.00000 0.00841 0.00842 -1.83186 D13 1.19213 0.00098 0.00000 0.00383 0.00381 1.19594 D14 -0.90752 0.00136 0.00000 0.00790 0.00792 -0.89959 D15 -3.04240 0.00082 0.00000 0.00451 0.00451 -3.03789 D16 -0.03796 0.00013 0.00000 -0.02831 -0.02831 -0.06627 D17 3.11117 0.00010 0.00000 -0.03134 -0.03135 3.07982 D18 3.09590 0.00001 0.00000 -0.03578 -0.03577 3.06013 D19 -0.03815 -0.00001 0.00000 -0.03881 -0.03881 -0.07696 D20 -0.02021 -0.00005 0.00000 -0.00502 -0.00502 -0.02523 D21 3.11786 -0.00002 0.00000 -0.00475 -0.00474 3.11312 D22 3.12950 0.00007 0.00000 0.00283 0.00282 3.13233 D23 -0.01561 0.00010 0.00000 0.00310 0.00310 -0.01251 D24 -0.43671 0.00003 0.00000 0.01910 0.01908 -0.41762 D25 3.07166 0.00009 0.00000 0.01664 0.01663 3.08828 D26 2.69752 0.00005 0.00000 0.02205 0.02204 2.71956 D27 -0.07730 0.00011 0.00000 0.01959 0.01958 -0.05772 D28 -0.00026 0.00005 0.00000 0.00130 0.00130 0.00104 D29 3.12889 -0.00001 0.00000 0.00031 0.00032 3.12921 D30 -3.13387 0.00003 0.00000 -0.00190 -0.00191 -3.13578 D31 -0.00472 -0.00003 0.00000 -0.00289 -0.00289 -0.00761 D32 0.47277 -0.00015 0.00000 -0.00271 -0.00273 0.47004 D33 -2.80506 0.00020 0.00000 -0.00237 -0.00237 -2.80742 D34 -3.04802 -0.00021 0.00000 -0.00019 -0.00022 -3.04824 D35 -0.04266 0.00014 0.00000 0.00014 0.00014 -0.04252 D36 0.00685 0.00047 0.00000 -0.00183 -0.00181 0.00504 D37 2.99417 0.00059 0.00000 -0.00364 -0.00361 2.99056 D38 -2.99995 0.00012 0.00000 -0.00216 -0.00217 -3.00212 D39 -0.01263 0.00024 0.00000 -0.00397 -0.00396 -0.01660 D40 1.83691 0.00179 0.00000 0.02457 0.02457 1.86148 Item Value Threshold Converged? Maximum Force 0.001789 0.000450 NO RMS Force 0.000486 0.000300 NO Maximum Displacement 0.081687 0.001800 NO RMS Displacement 0.022004 0.001200 NO Predicted change in Energy=-6.642702D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726242 -1.538325 -0.036378 2 6 0 -1.563283 -0.320844 -0.218215 3 6 0 -1.023485 0.920533 0.399400 4 6 0 0.220510 0.746550 1.177944 5 6 0 0.540538 -0.492797 1.715389 6 6 0 0.057689 -1.669392 1.102309 7 1 0 -0.953517 -2.398570 -0.668687 8 1 0 0.663155 1.652144 1.597296 9 1 0 1.263335 -0.571792 2.530071 10 1 0 0.414872 -2.640899 1.429119 11 6 0 -1.610025 2.120542 0.275973 12 1 0 -2.520586 2.287408 -0.278934 13 6 0 -2.724798 -0.383611 -0.883252 14 1 0 -3.104098 -1.289061 -1.335482 15 1 0 -3.380741 0.464798 -1.020614 16 1 0 -1.225519 3.019706 0.732635 17 16 0 1.425204 0.358505 -0.746880 18 8 0 2.784452 0.405881 -0.305830 19 8 0 0.647236 -0.805586 -1.200496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488611 0.000000 3 C 2.514805 1.487901 0.000000 4 C 2.755280 2.504098 1.477811 0.000000 5 C 2.401364 2.862596 2.485054 1.388252 0.000000 6 C 1.388644 2.487954 2.893221 2.422603 1.411874 7 H 1.091554 2.211715 3.487428 3.831470 3.398234 8 H 3.844270 3.485081 2.194302 1.091738 2.151686 9 H 3.388106 3.950420 3.463573 2.157257 1.091963 10 H 2.159975 3.465467 3.976555 3.402304 2.170734 11 C 3.777029 2.491339 1.341374 2.460135 3.677823 12 H 4.232581 2.779046 2.137708 3.465595 4.591007 13 C 2.458615 1.339900 2.498091 3.768373 4.174599 14 H 2.721030 2.135379 3.495866 4.638323 4.819256 15 H 3.468082 2.136407 2.789408 4.228718 4.876386 16 H 4.649334 3.489624 2.135038 2.730667 4.052461 17 S 2.954911 3.109993 2.761506 2.303653 2.751385 18 O 4.022128 4.408923 3.906738 2.981851 3.150889 19 O 1.943842 2.467032 2.886255 2.871967 2.934554 6 7 8 9 10 6 C 0.000000 7 H 2.165794 0.000000 8 H 3.412361 4.914936 0.000000 9 H 2.167213 4.299256 2.485192 0.000000 10 H 1.085454 2.516347 4.303504 2.492627 0.000000 11 C 4.222286 4.663235 2.670700 4.537160 5.301064 12 H 4.920529 4.956411 3.749668 5.512132 5.985196 13 C 3.652112 2.691381 4.666438 5.252751 4.505546 14 H 4.010533 2.510104 5.607502 5.876347 4.674788 15 H 4.569942 3.770165 4.961486 5.937115 5.482083 16 H 4.875543 5.603160 2.486957 4.724832 5.934512 17 S 3.066262 3.642237 2.783771 3.410288 3.840855 18 O 3.704706 4.687113 3.110459 3.363328 4.231764 19 O 2.529157 2.320093 3.724021 3.788320 3.215158 11 12 13 14 15 11 C 0.000000 12 H 1.079300 0.000000 13 C 2.976122 2.746133 0.000000 14 H 4.056407 3.774641 1.080842 0.000000 15 H 2.749193 2.147526 1.081170 1.803245 0.000000 16 H 1.079297 1.799091 4.054812 5.135333 3.774443 17 S 3.655628 4.416889 4.218039 4.855461 4.814908 18 O 4.752892 5.628881 5.595404 6.213536 6.206770 19 O 3.979624 4.522277 3.413110 3.784769 4.227391 16 17 18 19 16 H 0.000000 17 S 4.036991 0.000000 18 O 4.897995 1.429799 0.000000 19 O 4.677293 1.471770 2.614531 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 -0.677474 -1.554769 0.062924 2 6 0 -1.558973 -0.379702 -0.178199 3 6 0 -1.055276 0.914054 0.356903 4 6 0 0.203848 0.829531 1.125918 5 6 0 0.573980 -0.363879 1.730915 6 6 0 0.124976 -1.590783 1.195668 7 1 0 -0.882430 -2.458455 -0.513994 8 1 0 0.619727 1.773151 1.484412 9 1 0 1.309395 -0.369352 2.538081 10 1 0 0.520160 -2.528268 1.574037 11 6 0 -1.685094 2.083758 0.171415 12 1 0 -2.607926 2.185940 -0.378882 13 6 0 -2.725924 -0.521777 -0.821140 14 1 0 -3.078924 -1.465040 -1.213395 15 1 0 -3.412933 0.293950 -0.998723 16 1 0 -1.326614 3.021194 0.568389 17 16 0 1.396871 0.368982 -0.790173 18 8 0 2.759112 0.489132 -0.372813 19 8 0 0.654541 -0.846060 -1.162633 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5584590 0.9419010 0.8590962 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 347.7507562496 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000856 0.001880 0.000371 Ang= -0.24 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) = 0.644253867199E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020262 0.000068998 0.000007575 2 6 0.000078824 -0.000045759 -0.000082622 3 6 0.000079549 -0.000023464 -0.000098681 4 6 0.000095423 -0.000128042 0.000109043 5 6 -0.000016594 0.000090975 0.000047248 6 6 -0.000115480 -0.000070812 -0.000008167 7 1 0.000060735 -0.000001116 -0.000008720 8 1 0.000007260 0.000003504 -0.000017764 9 1 -0.000006639 0.000001456 0.000009212 10 1 0.000004395 0.000000272 -0.000000947 11 6 0.000001102 0.000022796 0.000019863 12 1 -0.000009217 -0.000002156 0.000006647 13 6 -0.000039184 -0.000033241 0.000050062 14 1 -0.000000837 0.000000263 -0.000001151 15 1 -0.000002777 0.000003472 0.000001287 16 1 0.000002220 0.000002741 -0.000004922 17 16 0.000036448 0.000024299 -0.000261348 18 8 -0.000115728 -0.000009640 0.000092500 19 8 -0.000079760 0.000095454 0.000140883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261348 RMS 0.000065119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260030 RMS 0.000070961 Search for a saddle point. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05578 -0.00006 0.00777 0.01022 0.01416 Eigenvalues --- 0.01711 0.01845 0.01950 0.02018 0.02092 Eigenvalues --- 0.02452 0.02844 0.03789 0.04421 0.04504 Eigenvalues --- 0.05646 0.06912 0.07963 0.08530 0.08586 Eigenvalues --- 0.09183 0.10150 0.10503 0.10707 0.10809 Eigenvalues --- 0.10933 0.13745 0.14208 0.14937 0.15559 Eigenvalues --- 0.18012 0.20637 0.26002 0.26336 0.26851 Eigenvalues --- 0.26920 0.27277 0.27928 0.27952 0.28079 Eigenvalues --- 0.33777 0.37220 0.37747 0.39487 0.46327 Eigenvalues --- 0.49693 0.57867 0.62139 0.75338 0.75931 Eigenvalues --- 0.78094 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.78113 0.19310 -0.18223 0.17838 0.16865 D7 D1 D8 R11 D26 1 -0.16234 0.15925 -0.15292 -0.13538 -0.13161 RFO step: Lambda0=1.583697826D-09 Lambda=-1.01090523D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17661721 RMS(Int)= 0.07599094 Iteration 2 RMS(Cart)= 0.13336261 RMS(Int)= 0.01579154 Iteration 3 RMS(Cart)= 0.03022210 RMS(Int)= 0.00456977 Iteration 4 RMS(Cart)= 0.00054749 RMS(Int)= 0.00455944 Iteration 5 RMS(Cart)= 0.00000048 RMS(Int)= 0.00455944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81307 -0.00013 0.00000 -0.00171 -0.00333 2.80974 R2 2.62416 0.00000 0.00000 0.00009 0.00265 2.62681 R3 2.06274 -0.00001 0.00000 -0.00275 -0.00275 2.05999 R4 3.67333 -0.00005 0.00000 -0.04639 -0.04639 3.62694 R5 2.81172 0.00005 0.00000 0.00444 -0.00049 2.81124 R6 2.53204 0.00001 0.00000 -0.00332 -0.00332 2.52873 R7 2.79266 0.00007 0.00000 0.00055 -0.00203 2.79063 R8 2.53483 0.00002 0.00000 0.00137 0.00137 2.53620 R9 2.62342 -0.00013 0.00000 -0.00793 -0.00570 2.61772 R10 2.06309 0.00000 0.00000 -0.00192 -0.00192 2.06116 R11 2.66805 0.00000 0.00000 0.00265 0.00754 2.67559 R12 2.06351 0.00000 0.00000 0.00062 0.00062 2.06413 R13 2.05121 0.00000 0.00000 -0.00080 -0.00080 2.05041 R14 2.03958 0.00000 0.00000 -0.00034 -0.00034 2.03924 R15 2.03957 0.00000 0.00000 -0.00095 -0.00095 2.03863 R16 2.04250 0.00000 0.00000 -0.00050 -0.00050 2.04199 R17 2.04311 0.00000 0.00000 0.00006 0.00006 2.04318 R18 2.70193 -0.00008 0.00000 -0.00656 -0.00656 2.69537 R19 2.78124 -0.00008 0.00000 -0.00265 -0.00265 2.77860 A1 2.08839 0.00003 0.00000 -0.03034 -0.03938 2.04901 A2 2.04510 0.00008 0.00000 0.01570 0.01892 2.06401 A3 1.58665 -0.00024 0.00000 0.00771 0.00866 1.59531 A4 2.11550 -0.00011 0.00000 -0.00478 -0.00177 2.11373 A5 1.69892 0.00022 0.00000 0.03820 0.03822 1.73714 A6 1.66823 0.00000 0.00000 0.02315 0.02249 1.69072 A7 2.01269 -0.00009 0.00000 -0.00900 -0.02899 1.98370 A8 2.10569 0.00003 0.00000 0.00681 0.01603 2.12173 A9 2.16470 0.00006 0.00000 0.00145 0.01075 2.17545 A10 2.01069 0.00005 0.00000 0.00244 -0.02056 1.99013 A11 2.15263 -0.00001 0.00000 -0.01254 -0.00425 2.14837 A12 2.11985 -0.00005 0.00000 0.01058 0.01860 2.13846 A13 2.09799 -0.00001 0.00000 0.03913 0.02569 2.12368 A14 2.03309 0.00000 0.00000 -0.00862 -0.00246 2.03063 A15 2.09249 0.00001 0.00000 -0.01015 -0.00495 2.08754 A16 2.09096 -0.00006 0.00000 0.00788 0.00316 2.09413 A17 2.10134 0.00002 0.00000 -0.00451 -0.00229 2.09906 A18 2.08295 0.00003 0.00000 -0.00346 -0.00082 2.08213 A19 2.06063 0.00006 0.00000 0.00187 -0.00272 2.05791 A20 2.11429 -0.00002 0.00000 0.00269 0.00492 2.11921 A21 2.09740 -0.00005 0.00000 -0.00150 0.00075 2.09814 A22 2.15859 0.00000 0.00000 -0.00312 -0.00315 2.15544 A23 2.15387 0.00000 0.00000 0.00244 0.00240 2.15627 A24 1.97066 0.00000 0.00000 0.00051 0.00048 1.97114 A25 2.15450 0.00000 0.00000 0.00146 0.00145 2.15596 A26 2.15583 0.00000 0.00000 -0.00279 -0.00280 2.15303 A27 1.97285 0.00000 0.00000 0.00132 0.00131 1.97416 A28 2.24438 0.00004 0.00000 0.01112 0.01112 2.25550 A29 2.07952 0.00008 0.00000 0.03248 0.03248 2.11200 D1 0.52932 0.00004 0.00000 0.26479 0.26262 0.79194 D2 -2.59764 0.00005 0.00000 0.31871 0.31774 -2.27990 D3 -2.88677 0.00003 0.00000 0.18811 0.18690 -2.69986 D4 0.26946 0.00004 0.00000 0.24203 0.24202 0.51148 D5 -1.19819 -0.00009 0.00000 0.21940 0.21873 -0.97946 D6 1.95803 -0.00007 0.00000 0.27332 0.27385 2.23188 D7 -0.51060 -0.00001 0.00000 -0.01424 -0.01163 -0.52223 D8 2.78865 0.00001 0.00000 -0.03609 -0.03461 2.75404 D9 2.91681 -0.00003 0.00000 0.06255 0.06329 2.98010 D10 -0.06713 -0.00001 0.00000 0.04071 0.04031 -0.02682 D11 1.15207 -0.00015 0.00000 0.01152 0.01177 1.16385 D12 -1.83186 -0.00013 0.00000 -0.01032 -0.01121 -1.84307 D13 1.19594 -0.00015 0.00000 0.09448 0.09040 1.28634 D14 -0.89959 -0.00017 0.00000 0.12043 0.12483 -0.77476 D15 -3.03789 -0.00010 0.00000 0.11280 0.11248 -2.92542 D16 -0.06627 -0.00007 0.00000 -0.40994 -0.40771 -0.47398 D17 3.07982 -0.00002 0.00000 -0.53132 -0.52929 2.55053 D18 3.06013 -0.00008 0.00000 -0.46587 -0.46476 2.59537 D19 -0.07696 -0.00004 0.00000 -0.58724 -0.58634 -0.66330 D20 -0.02523 -0.00001 0.00000 -0.06048 -0.06189 -0.08712 D21 3.11312 -0.00001 0.00000 -0.06654 -0.06795 3.04517 D22 3.13233 0.00001 0.00000 -0.00158 -0.00018 3.13215 D23 -0.01251 0.00001 0.00000 -0.00765 -0.00624 -0.01875 D24 -0.41762 0.00001 0.00000 0.34584 0.34464 -0.07298 D25 3.08828 0.00001 0.00000 0.28866 0.28665 -2.90825 D26 2.71956 -0.00003 0.00000 0.46465 0.46538 -3.09824 D27 -0.05772 -0.00003 0.00000 0.40748 0.40739 0.34967 D28 0.00104 -0.00001 0.00000 0.04357 0.04503 0.04607 D29 3.12921 -0.00002 0.00000 0.02722 0.02869 -3.12529 D30 -3.13578 0.00003 0.00000 -0.08515 -0.08662 3.06079 D31 -0.00761 0.00003 0.00000 -0.10150 -0.10296 -0.11057 D32 0.47004 0.00003 0.00000 -0.09885 -0.10205 0.36799 D33 -2.80742 -0.00002 0.00000 -0.09991 -0.10166 -2.90909 D34 -3.04824 0.00003 0.00000 -0.03893 -0.04141 -3.08965 D35 -0.04252 -0.00002 0.00000 -0.03999 -0.04103 -0.08355 D36 0.00504 -0.00007 0.00000 -0.06541 -0.06581 -0.06077 D37 2.99056 -0.00009 0.00000 -0.04339 -0.04272 2.94784 D38 -3.00212 -0.00002 0.00000 -0.06426 -0.06607 -3.06819 D39 -0.01660 -0.00004 0.00000 -0.04225 -0.04298 -0.05958 D40 1.86148 -0.00026 0.00000 -0.18385 -0.18385 1.67763 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 1.050669 0.001800 NO RMS Displacement 0.317658 0.001200 NO Predicted change in Energy=-1.427563D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.656919 -1.489856 -0.196446 2 6 0 -1.601826 -0.342016 -0.178128 3 6 0 -1.011346 0.908578 0.369985 4 6 0 0.084426 0.683861 1.334111 5 6 0 0.445238 -0.590058 1.741325 6 6 0 0.103818 -1.710467 0.945850 7 1 0 -0.823902 -2.284259 -0.924013 8 1 0 0.392636 1.546414 1.926294 9 1 0 1.099593 -0.727276 2.605093 10 1 0 0.533024 -2.683623 1.160419 11 6 0 -1.343132 2.131161 -0.073223 12 1 0 -2.091423 2.307339 -0.830533 13 6 0 -2.880302 -0.481182 -0.547938 14 1 0 -3.288445 -1.396429 -0.952148 15 1 0 -3.612787 0.309718 -0.464624 16 1 0 -0.909011 3.041876 0.308794 17 16 0 1.405179 0.587546 -0.627133 18 8 0 2.728946 0.544393 -0.097803 19 8 0 0.610931 -0.490530 -1.234514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486849 0.000000 3 C 2.489769 1.487642 0.000000 4 C 2.759935 2.486511 1.476737 0.000000 5 C 2.404027 2.817143 2.499624 1.385236 0.000000 6 C 1.390047 2.458700 2.904239 2.425681 1.415862 7 H 1.090097 2.221220 3.450184 3.838479 3.403683 8 H 3.850523 3.460150 2.190913 1.090721 2.145109 9 H 3.393447 3.897744 3.482497 2.153431 1.092293 10 H 2.163822 3.439828 3.989207 3.401670 2.174436 11 C 3.687525 2.488882 1.342098 2.472487 3.727719 12 H 4.108352 2.772078 2.136432 3.472129 4.630768 13 C 2.466658 1.338144 2.503400 3.699872 4.038787 14 H 2.739479 2.134380 3.499468 4.575025 4.673909 15 H 3.470957 2.133261 2.796909 4.128537 4.705675 16 H 4.566773 3.488239 2.136627 2.756524 4.132442 17 S 2.958605 3.179272 2.633800 2.366462 2.813865 18 O 3.951201 4.421285 3.786984 3.010534 3.143994 19 O 1.919293 2.456482 2.676510 2.873018 2.982110 6 7 8 9 10 6 C 0.000000 7 H 2.164784 0.000000 8 H 3.413497 4.927298 0.000000 9 H 2.170558 4.310292 2.475928 0.000000 10 H 1.085030 2.519047 4.301103 2.497074 0.000000 11 C 4.229691 4.526520 2.711621 4.616378 5.312625 12 H 4.910945 4.764254 3.788093 5.585247 5.980076 13 C 3.556335 2.760670 4.576581 5.083477 4.406816 14 H 3.899803 2.619734 5.522329 5.688287 4.552300 15 H 4.459119 3.836357 4.825901 5.718832 5.365502 16 H 4.900655 5.467610 2.558709 4.849121 5.965405 17 S 3.073870 3.647493 2.909409 3.502774 3.828386 18 O 3.614541 4.615910 3.249517 3.402584 4.101863 19 O 2.549392 2.317892 3.766630 3.877811 3.248297 11 12 13 14 15 11 C 0.000000 12 H 1.079118 0.000000 13 C 3.067994 2.911707 0.000000 14 H 4.123184 3.894298 1.080576 0.000000 15 H 2.936355 2.537504 1.081202 1.803834 0.000000 16 H 1.078795 1.798808 4.126974 5.191362 3.920876 17 S 3.200434 3.901959 4.417443 5.106065 5.028278 18 O 4.370385 5.184673 5.719974 6.380102 6.356667 19 O 3.469903 3.910753 3.558116 4.013169 4.367256 16 17 18 19 16 H 0.000000 17 S 3.500738 0.000000 18 O 4.431419 1.426329 0.000000 19 O 4.143659 1.470370 2.617091 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 -0.820731 -1.403346 -0.455797 2 6 0 -1.633542 -0.186605 -0.191983 3 6 0 -0.893172 0.880008 0.534150 4 6 0 0.201002 0.377163 1.388950 5 6 0 0.432988 -0.978858 1.551027 6 6 0 -0.053422 -1.899581 0.591684 7 1 0 -1.096099 -2.034817 -1.300622 8 1 0 0.619909 1.084943 2.105356 9 1 0 1.095034 -1.333196 2.344276 10 1 0 0.273372 -2.934012 0.612907 11 6 0 -1.103050 2.189202 0.326336 12 1 0 -1.850850 2.572378 -0.350767 13 6 0 -2.930471 -0.126722 -0.516051 14 1 0 -3.448562 -0.909227 -1.051691 15 1 0 -3.569207 0.707423 -0.260676 16 1 0 -0.560335 2.968555 0.838066 17 16 0 1.441557 0.495999 -0.622775 18 8 0 2.768536 0.224735 -0.175610 19 8 0 0.515740 -0.370434 -1.367183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6067463 0.9748667 0.8623988 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 349.1742962711 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989029 -0.134975 -0.003732 0.059909 Ang= -16.99 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) = 0.105664187653E-01 A.U. after 17 cycles NFock= 16 Conv=0.75D-08 -V/T= 1.0003 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 -0.000795666 -0.004151283 0.004077406 2 6 -0.004752014 0.001343704 -0.000608267 3 6 0.000633065 0.002487598 -0.002040867 4 6 -0.001251160 0.000363326 0.002714483 5 6 0.000090853 0.001268636 -0.002007008 6 6 0.000559398 0.000902510 -0.000705646 7 1 0.000346957 0.001155598 -0.001640571 8 1 0.001481006 0.000346781 -0.001776472 9 1 -0.000374877 -0.000155872 -0.000147800 10 1 0.000159501 0.000435521 -0.000282080 11 6 -0.003693171 -0.001144106 0.003636165 12 1 -0.000474739 -0.000423453 0.000341344 13 6 0.001555059 0.001286731 -0.000513464 14 1 0.000018681 -0.000076811 0.000266757 15 1 0.000461160 0.000388512 -0.000450736 16 1 0.000187634 -0.000055990 -0.000114893 17 16 0.000234372 -0.001648115 0.002960733 18 8 0.001002694 0.000180938 -0.001368227 19 8 0.004611245 -0.002504223 -0.002340858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004752014 RMS 0.001765280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009597626 RMS 0.002262546 Search for a saddle point. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05574 0.00260 0.00894 0.01022 0.01424 Eigenvalues --- 0.01711 0.01841 0.01950 0.02016 0.02088 Eigenvalues --- 0.02447 0.02844 0.03783 0.04420 0.04502 Eigenvalues --- 0.05627 0.06900 0.07898 0.08529 0.08586 Eigenvalues --- 0.09172 0.10155 0.10515 0.10708 0.10810 Eigenvalues --- 0.10951 0.13601 0.14079 0.14796 0.15223 Eigenvalues --- 0.17918 0.20609 0.25943 0.26333 0.26850 Eigenvalues --- 0.26916 0.27194 0.27930 0.27950 0.28076 Eigenvalues --- 0.33777 0.37184 0.37692 0.39064 0.46243 Eigenvalues --- 0.49665 0.57737 0.62028 0.75306 0.75857 Eigenvalues --- 0.78064 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.78021 0.19803 -0.18520 0.17834 0.17336 D7 D1 D8 D26 R11 1 -0.15841 0.15727 -0.14865 -0.13654 -0.13584 RFO step: Lambda0=6.717911753D-05 Lambda=-5.44370410D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12828165 RMS(Int)= 0.00509303 Iteration 2 RMS(Cart)= 0.00804598 RMS(Int)= 0.00068941 Iteration 3 RMS(Cart)= 0.00004730 RMS(Int)= 0.00068877 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80974 0.00577 0.00000 0.00927 0.00914 2.81888 R2 2.62681 -0.00181 0.00000 -0.00123 -0.00087 2.62593 R3 2.05999 0.00020 0.00000 0.00092 0.00092 2.06091 R4 3.62694 0.00220 0.00000 0.00604 0.00604 3.63298 R5 2.81124 -0.00018 0.00000 0.00180 0.00118 2.81242 R6 2.52873 -0.00192 0.00000 -0.00093 -0.00093 2.52780 R7 2.79063 0.00025 0.00000 0.00188 0.00150 2.79212 R8 2.53620 -0.00177 0.00000 -0.00235 -0.00235 2.53384 R9 2.61772 0.00068 0.00000 0.00301 0.00325 2.62096 R10 2.06116 -0.00027 0.00000 -0.00053 -0.00053 2.06064 R11 2.67559 0.00134 0.00000 -0.00529 -0.00469 2.67090 R12 2.06413 -0.00032 0.00000 0.00003 0.00003 2.06417 R13 2.05041 -0.00038 0.00000 -0.00073 -0.00073 2.04968 R14 2.03924 0.00002 0.00000 0.00076 0.00076 2.04000 R15 2.03863 -0.00001 0.00000 0.00036 0.00036 2.03899 R16 2.04199 -0.00004 0.00000 0.00020 0.00020 2.04219 R17 2.04318 -0.00006 0.00000 0.00059 0.00059 2.04377 R18 2.69537 0.00042 0.00000 0.00403 0.00403 2.69940 R19 2.77860 0.00025 0.00000 0.00370 0.00370 2.78230 A1 2.04901 -0.00195 0.00000 0.00707 0.00602 2.05503 A2 2.06401 -0.00134 0.00000 -0.01250 -0.01182 2.05219 A3 1.59531 0.00960 0.00000 0.05360 0.05392 1.64923 A4 2.11373 0.00332 0.00000 0.01745 0.01716 2.13089 A5 1.73714 -0.00695 0.00000 -0.04373 -0.04384 1.69329 A6 1.69072 -0.00252 0.00000 -0.04163 -0.04142 1.64931 A7 1.98370 0.00273 0.00000 0.01961 0.01709 2.00079 A8 2.12173 0.00012 0.00000 -0.00887 -0.00763 2.11410 A9 2.17545 -0.00289 0.00000 -0.01106 -0.00982 2.16563 A10 1.99013 -0.00066 0.00000 0.01483 0.01106 2.00119 A11 2.14837 -0.00127 0.00000 -0.00289 -0.00229 2.14608 A12 2.13846 0.00200 0.00000 -0.00393 -0.00335 2.13511 A13 2.12368 -0.00124 0.00000 -0.01128 -0.01313 2.11054 A14 2.03063 0.00053 0.00000 0.00083 0.00173 2.03236 A15 2.08754 0.00064 0.00000 0.00521 0.00600 2.09354 A16 2.09413 0.00304 0.00000 0.00655 0.00562 2.09974 A17 2.09906 -0.00104 0.00000 -0.00150 -0.00107 2.09798 A18 2.08213 -0.00174 0.00000 -0.00476 -0.00425 2.07787 A19 2.05791 -0.00073 0.00000 -0.00099 -0.00189 2.05602 A20 2.11921 0.00002 0.00000 -0.00178 -0.00143 2.11778 A21 2.09814 0.00071 0.00000 -0.00022 0.00006 2.09821 A22 2.15544 -0.00060 0.00000 -0.00135 -0.00136 2.15408 A23 2.15627 0.00023 0.00000 -0.00021 -0.00022 2.15605 A24 1.97114 0.00036 0.00000 0.00173 0.00172 1.97286 A25 2.15596 0.00016 0.00000 0.00067 0.00066 2.15662 A26 2.15303 -0.00047 0.00000 -0.00113 -0.00114 2.15189 A27 1.97416 0.00031 0.00000 0.00051 0.00051 1.97467 A28 2.25550 -0.00054 0.00000 -0.01009 -0.01009 2.24541 A29 2.11200 -0.00020 0.00000 -0.02281 -0.02281 2.08919 D1 0.79194 -0.00144 0.00000 -0.07528 -0.07534 0.71660 D2 -2.27990 -0.00080 0.00000 -0.07004 -0.06988 -2.34978 D3 -2.69986 -0.00067 0.00000 -0.03578 -0.03613 -2.73599 D4 0.51148 -0.00003 0.00000 -0.03054 -0.03066 0.48082 D5 -0.97946 0.00156 0.00000 -0.05524 -0.05555 -1.03501 D6 2.23188 0.00220 0.00000 -0.05000 -0.05009 2.18180 D7 -0.52223 -0.00069 0.00000 -0.01942 -0.01908 -0.54131 D8 2.75404 -0.00077 0.00000 0.00589 0.00607 2.76011 D9 2.98010 -0.00045 0.00000 -0.05371 -0.05393 2.92617 D10 -0.02682 -0.00054 0.00000 -0.02839 -0.02878 -0.05559 D11 1.16385 0.00614 0.00000 0.02014 0.02022 1.18407 D12 -1.84307 0.00605 0.00000 0.04545 0.04537 -1.79770 D13 1.28634 0.00219 0.00000 -0.06333 -0.06397 1.22237 D14 -0.77476 0.00304 0.00000 -0.07631 -0.07451 -0.84927 D15 -2.92542 0.00204 0.00000 -0.07181 -0.07297 -2.99839 D16 -0.47398 0.00291 0.00000 0.14673 0.14697 -0.32701 D17 2.55053 0.00364 0.00000 0.22160 0.22204 2.77258 D18 2.59537 0.00240 0.00000 0.14146 0.14147 2.73684 D19 -0.66330 0.00312 0.00000 0.21633 0.21654 -0.44676 D20 -0.08712 -0.00001 0.00000 0.01378 0.01362 -0.07349 D21 3.04517 0.00032 0.00000 0.02156 0.02140 3.06657 D22 3.13215 0.00046 0.00000 0.01835 0.01851 -3.13252 D23 -0.01875 0.00078 0.00000 0.02613 0.02629 0.00754 D24 -0.07298 -0.00178 0.00000 -0.13977 -0.13950 -0.21248 D25 -2.90825 -0.00169 0.00000 -0.12191 -0.12193 -3.03018 D26 -3.09824 -0.00226 0.00000 -0.21423 -0.21411 2.97083 D27 0.34967 -0.00216 0.00000 -0.19637 -0.19655 0.15313 D28 0.04607 0.00018 0.00000 -0.02832 -0.02798 0.01809 D29 -3.12529 -0.00011 0.00000 -0.02101 -0.02067 3.13723 D30 3.06079 0.00076 0.00000 0.05405 0.05371 3.11450 D31 -0.11057 0.00047 0.00000 0.06136 0.06102 -0.04955 D32 0.36799 -0.00076 0.00000 0.05067 0.05019 0.41818 D33 -2.90909 0.00131 0.00000 0.05277 0.05235 -2.85674 D34 -3.08965 -0.00089 0.00000 0.03137 0.03113 -3.05853 D35 -0.08355 0.00117 0.00000 0.03347 0.03329 -0.05026 D36 -0.06077 0.00305 0.00000 0.03308 0.03279 -0.02798 D37 2.94784 0.00308 0.00000 0.00796 0.00781 2.95565 D38 -3.06819 0.00095 0.00000 0.03076 0.03041 -3.03778 D39 -0.05958 0.00098 0.00000 0.00564 0.00544 -0.05414 D40 1.67763 0.00343 0.00000 0.10186 0.10186 1.77949 Item Value Threshold Converged? Maximum Force 0.009598 0.000450 NO RMS Force 0.002263 0.000300 NO Maximum Displacement 0.429281 0.001800 NO RMS Displacement 0.132158 0.001200 NO Predicted change in Energy=-3.593447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.671573 -1.501530 -0.163774 2 6 0 -1.587715 -0.325175 -0.208574 3 6 0 -1.019624 0.925760 0.363597 4 6 0 0.141657 0.724268 1.254617 5 6 0 0.478630 -0.541280 1.711214 6 6 0 0.084491 -1.689187 0.986920 7 1 0 -0.846811 -2.305579 -0.879437 8 1 0 0.513961 1.607584 1.774431 9 1 0 1.154052 -0.656797 2.561864 10 1 0 0.489115 -2.662241 1.243630 11 6 0 -1.487199 2.145109 0.059543 12 1 0 -2.318589 2.313629 -0.608108 13 6 0 -2.844608 -0.443982 -0.650638 14 1 0 -3.250976 -1.359069 -1.057276 15 1 0 -3.558519 0.368286 -0.635576 16 1 0 -1.085024 3.057555 0.471744 17 16 0 1.483429 0.447089 -0.640791 18 8 0 2.807123 0.422860 -0.104372 19 8 0 0.702878 -0.662112 -1.213645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491689 0.000000 3 C 2.508186 1.488269 0.000000 4 C 2.761767 2.496595 1.477529 0.000000 5 C 2.400131 2.828793 2.492598 1.386955 0.000000 6 C 1.389585 2.466984 2.906123 2.428929 1.413378 7 H 1.090586 2.218332 3.466490 3.835522 3.403090 8 H 3.850808 3.476335 2.192538 1.090442 2.150084 9 H 3.387563 3.911852 3.473001 2.154339 1.092311 10 H 2.162229 3.447318 3.990552 3.404305 2.171917 11 C 3.743406 2.486824 1.340853 2.469850 3.716071 12 H 4.179179 2.767145 2.134877 3.471112 4.621060 13 C 2.465264 1.337653 2.497084 3.729957 4.078201 14 H 2.733489 2.134402 3.495462 4.603814 4.716278 15 H 3.471782 2.132437 2.784799 4.170234 4.757448 16 H 4.621697 3.486889 2.135538 2.749884 4.114962 17 S 2.944264 3.196111 2.739196 2.338750 2.741974 18 O 3.975944 4.459262 3.887917 3.007060 3.106090 19 O 1.922490 2.523988 2.824189 2.886060 2.935931 6 7 8 9 10 6 C 0.000000 7 H 2.174984 0.000000 8 H 3.416623 4.920118 0.000000 9 H 2.165695 4.308653 2.481368 0.000000 10 H 1.084645 2.533638 4.302763 2.490319 0.000000 11 C 4.246417 4.593518 2.689686 4.592220 5.330900 12 H 4.933705 4.855598 3.768067 5.561599 6.005949 13 C 3.579351 2.740272 4.622755 5.133686 4.429745 14 H 3.925947 2.589888 5.567257 5.744182 4.580470 15 H 4.487451 3.816069 4.891736 5.786427 5.394336 16 H 4.915764 5.535851 2.521143 4.814402 5.982457 17 S 3.028225 3.614437 2.849546 3.403535 3.769302 18 O 3.614468 4.625617 3.192502 3.317697 4.087557 19 O 2.505948 2.283466 3.757101 3.802375 3.175597 11 12 13 14 15 11 C 0.000000 12 H 1.079521 0.000000 13 C 3.008373 2.807654 0.000000 14 H 4.078904 3.815732 1.080683 0.000000 15 H 2.816142 2.307063 1.081515 1.804486 0.000000 16 H 1.078987 1.800330 4.076351 5.151293 3.817918 17 S 3.492616 4.235608 4.418824 5.084315 5.042566 18 O 4.629709 5.486499 5.743856 6.386224 6.388000 19 O 3.781261 4.283804 3.598502 4.017856 4.422148 16 17 18 19 16 H 0.000000 17 S 3.827429 0.000000 18 O 4.735223 1.428460 0.000000 19 O 4.457921 1.472328 2.614478 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 -0.715580 -1.501656 -0.209460 2 6 0 -1.615803 -0.312369 -0.191307 3 6 0 -1.012016 0.913837 0.397596 4 6 0 0.174009 0.671227 1.244694 5 6 0 0.507232 -0.611357 1.654065 6 6 0 0.073927 -1.732520 0.910508 7 1 0 -0.924937 -2.282307 -0.941669 8 1 0 0.575217 1.534124 1.777145 9 1 0 1.207637 -0.760382 2.478910 10 1 0 0.472579 -2.717893 1.126310 11 6 0 -1.471571 2.147587 0.143519 12 1 0 -2.321275 2.346391 -0.491970 13 6 0 -2.887681 -0.401574 -0.595886 14 1 0 -3.319788 -1.299038 -1.015071 15 1 0 -3.589087 0.419383 -0.534781 16 1 0 -1.043516 3.042306 0.568322 17 16 0 1.450757 0.430964 -0.700027 18 8 0 2.790354 0.373591 -0.207395 19 8 0 0.636641 -0.650722 -1.278748 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6151415 0.9438953 0.8423960 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 348.0061752256 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995862 0.082228 0.005795 -0.038250 Ang= 10.43 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) = 0.754556449726E-02 A.U. after 16 cycles NFock= 15 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001118097 0.000434183 0.000237640 2 6 0.001628171 -0.000480396 0.000527710 3 6 0.001650444 -0.000292123 -0.001018948 4 6 -0.000258101 -0.000805392 -0.001260312 5 6 -0.000503075 -0.000512131 0.001359187 6 6 0.000306947 0.000183344 0.000542565 7 1 -0.000217536 -0.000204780 0.000299555 8 1 0.000689264 0.000153305 -0.000710197 9 1 0.000052336 0.000033293 0.000061604 10 1 -0.000051234 -0.000112161 0.000115858 11 6 -0.001411812 -0.000042666 0.001560100 12 1 0.000152972 0.000117035 -0.000054574 13 6 0.000072325 0.000431704 -0.001568651 14 1 -0.000012758 -0.000011605 0.000026773 15 1 -0.000044981 -0.000107981 0.000000259 16 1 0.000091811 -0.000005447 -0.000105214 17 16 -0.001181799 0.000840291 0.000422105 18 8 0.000503139 0.000131997 -0.000308098 19 8 -0.000348015 0.000249529 -0.000127360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001650444 RMS 0.000659761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003206924 RMS 0.000697404 Search for a saddle point. Step number 14 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05574 0.00242 0.00904 0.01021 0.01445 Eigenvalues --- 0.01714 0.01850 0.01938 0.02008 0.02110 Eigenvalues --- 0.02457 0.02859 0.03814 0.04426 0.04504 Eigenvalues --- 0.05653 0.06935 0.07940 0.08530 0.08586 Eigenvalues --- 0.09195 0.10162 0.10517 0.10708 0.10810 Eigenvalues --- 0.10949 0.13671 0.14290 0.14876 0.15631 Eigenvalues --- 0.17980 0.21818 0.25975 0.26367 0.26851 Eigenvalues --- 0.26919 0.27248 0.27937 0.27966 0.28078 Eigenvalues --- 0.34278 0.37277 0.37733 0.39304 0.46296 Eigenvalues --- 0.49684 0.57832 0.62178 0.75336 0.75940 Eigenvalues --- 0.78183 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.77995 0.19842 -0.18781 0.17755 0.17353 D7 D1 D8 D26 R11 1 -0.16179 0.15759 -0.15029 -0.14387 -0.13524 RFO step: Lambda0=6.587895732D-06 Lambda=-1.89335554D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13229415 RMS(Int)= 0.00506480 Iteration 2 RMS(Cart)= 0.00840538 RMS(Int)= 0.00078040 Iteration 3 RMS(Cart)= 0.00003636 RMS(Int)= 0.00078008 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81888 -0.00157 0.00000 -0.00875 -0.00914 2.80974 R2 2.62593 0.00079 0.00000 -0.00254 -0.00223 2.62370 R3 2.06091 -0.00001 0.00000 0.00127 0.00127 2.06218 R4 3.63298 -0.00019 0.00000 0.03741 0.03741 3.67039 R5 2.81242 -0.00028 0.00000 0.00008 -0.00066 2.81176 R6 2.52780 0.00047 0.00000 0.00443 0.00443 2.53223 R7 2.79212 -0.00042 0.00000 -0.00107 -0.00132 2.79081 R8 2.53384 0.00015 0.00000 0.00161 0.00161 2.53545 R9 2.62096 -0.00005 0.00000 -0.00011 0.00030 2.62127 R10 2.06064 0.00002 0.00000 0.00275 0.00275 2.06338 R11 2.67090 -0.00077 0.00000 -0.00167 -0.00092 2.66997 R12 2.06417 0.00008 0.00000 -0.00090 -0.00090 2.06326 R13 2.04968 0.00011 0.00000 0.00154 0.00154 2.05122 R14 2.04000 -0.00007 0.00000 -0.00108 -0.00108 2.03892 R15 2.03899 -0.00001 0.00000 0.00045 0.00045 2.03944 R16 2.04219 0.00000 0.00000 0.00022 0.00022 2.04241 R17 2.04377 -0.00005 0.00000 -0.00114 -0.00114 2.04263 R18 2.69940 0.00035 0.00000 -0.00005 -0.00005 2.69935 R19 2.78230 0.00042 0.00000 -0.00553 -0.00553 2.77676 A1 2.05503 0.00079 0.00000 0.02709 0.02566 2.08069 A2 2.05219 0.00011 0.00000 -0.00385 -0.00307 2.04912 A3 1.64923 -0.00321 0.00000 -0.07005 -0.07007 1.57916 A4 2.13089 -0.00078 0.00000 -0.01613 -0.01572 2.11517 A5 1.69329 0.00188 0.00000 0.02367 0.02441 1.71771 A6 1.64931 0.00081 0.00000 0.02113 0.02096 1.67027 A7 2.00079 -0.00064 0.00000 0.01232 0.00850 2.00929 A8 2.11410 0.00022 0.00000 -0.00838 -0.00686 2.10724 A9 2.16563 0.00044 0.00000 -0.00109 0.00044 2.16608 A10 2.00119 0.00014 0.00000 0.01033 0.00678 2.00798 A11 2.14608 0.00012 0.00000 0.00457 0.00609 2.15218 A12 2.13511 -0.00025 0.00000 -0.01364 -0.01212 2.12299 A13 2.11054 0.00061 0.00000 -0.00074 -0.00272 2.10782 A14 2.03236 -0.00028 0.00000 -0.00099 -0.00004 2.03233 A15 2.09354 -0.00030 0.00000 -0.00462 -0.00383 2.08971 A16 2.09974 -0.00094 0.00000 -0.00933 -0.01001 2.08973 A17 2.09798 0.00037 0.00000 0.00325 0.00358 2.10157 A18 2.07787 0.00048 0.00000 0.00545 0.00582 2.08370 A19 2.05602 0.00002 0.00000 0.00437 0.00359 2.05961 A20 2.11778 0.00011 0.00000 -0.00272 -0.00236 2.11542 A21 2.09821 -0.00017 0.00000 -0.00106 -0.00061 2.09760 A22 2.15408 0.00017 0.00000 0.00558 0.00556 2.15964 A23 2.15605 -0.00009 0.00000 -0.00243 -0.00245 2.15360 A24 1.97286 -0.00008 0.00000 -0.00293 -0.00295 1.96991 A25 2.15662 -0.00006 0.00000 -0.00250 -0.00250 2.15412 A26 2.15189 0.00013 0.00000 0.00464 0.00464 2.15653 A27 1.97467 -0.00007 0.00000 -0.00215 -0.00215 1.97252 A28 2.24541 0.00010 0.00000 0.00925 0.00925 2.25466 A29 2.08919 -0.00026 0.00000 0.00156 0.00156 2.09075 D1 0.71660 -0.00018 0.00000 -0.11995 -0.12036 0.59624 D2 -2.34978 -0.00043 0.00000 -0.16006 -0.16051 -2.51028 D3 -2.73599 0.00007 0.00000 -0.09917 -0.09910 -2.83509 D4 0.48082 -0.00017 0.00000 -0.13927 -0.13924 0.34158 D5 -1.03501 -0.00071 0.00000 -0.11332 -0.11281 -1.14782 D6 2.18180 -0.00096 0.00000 -0.15343 -0.15295 2.02884 D7 -0.54131 0.00021 0.00000 0.02071 0.02132 -0.51998 D8 2.76011 0.00051 0.00000 0.01660 0.01692 2.77703 D9 2.92617 -0.00024 0.00000 -0.00388 -0.00355 2.92262 D10 -0.05559 0.00006 0.00000 -0.00799 -0.00795 -0.06354 D11 1.18407 -0.00227 0.00000 -0.04110 -0.04068 1.14338 D12 -1.79770 -0.00197 0.00000 -0.04521 -0.04508 -1.84278 D13 1.22237 -0.00051 0.00000 -0.01044 -0.01126 1.21111 D14 -0.84927 -0.00102 0.00000 -0.02894 -0.02785 -0.87712 D15 -2.99839 -0.00072 0.00000 -0.02076 -0.02103 -3.01941 D16 -0.32701 0.00024 0.00000 0.16672 0.16663 -0.16038 D17 2.77258 0.00059 0.00000 0.19936 0.19942 2.97200 D18 2.73684 0.00048 0.00000 0.20784 0.20796 2.94480 D19 -0.44676 0.00083 0.00000 0.24048 0.24075 -0.20601 D20 -0.07349 0.00014 0.00000 0.02909 0.02891 -0.04459 D21 3.06657 0.00007 0.00000 0.02513 0.02495 3.09152 D22 -3.13252 -0.00008 0.00000 -0.01548 -0.01530 3.13536 D23 0.00754 -0.00015 0.00000 -0.01944 -0.01926 -0.01172 D24 -0.21248 -0.00051 0.00000 -0.13178 -0.13196 -0.34444 D25 -3.03018 -0.00053 0.00000 -0.10963 -0.10989 -3.14007 D26 2.97083 -0.00087 0.00000 -0.16467 -0.16463 2.80620 D27 0.15313 -0.00090 0.00000 -0.14252 -0.14256 0.01057 D28 0.01809 -0.00032 0.00000 -0.02112 -0.02095 -0.00286 D29 3.13723 -0.00008 0.00000 -0.00780 -0.00764 3.12959 D30 3.11450 0.00007 0.00000 0.01460 0.01443 3.12893 D31 -0.04955 0.00031 0.00000 0.02791 0.02775 -0.02180 D32 0.41818 0.00057 0.00000 0.03553 0.03492 0.45309 D33 -2.85674 -0.00014 0.00000 0.03039 0.03018 -2.82656 D34 -3.05853 0.00061 0.00000 0.01331 0.01283 -3.04569 D35 -0.05026 -0.00010 0.00000 0.00817 0.00809 -0.04216 D36 -0.02798 -0.00067 0.00000 0.01843 0.01856 -0.00942 D37 2.95565 -0.00095 0.00000 0.02233 0.02274 2.97840 D38 -3.03778 0.00004 0.00000 0.02367 0.02340 -3.01438 D39 -0.05414 -0.00023 0.00000 0.02756 0.02759 -0.02656 D40 1.77949 0.00104 0.00000 0.09741 0.09741 1.87690 Item Value Threshold Converged? Maximum Force 0.003207 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.499813 0.001800 NO RMS Displacement 0.136005 0.001200 NO Predicted change in Energy=-1.308157D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.707480 -1.535634 -0.069642 2 6 0 -1.564869 -0.329365 -0.212917 3 6 0 -1.012244 0.913699 0.389833 4 6 0 0.194664 0.723340 1.219393 5 6 0 0.511465 -0.524633 1.735424 6 6 0 0.058253 -1.690319 1.078133 7 1 0 -0.914387 -2.380157 -0.729050 8 1 0 0.618592 1.620912 1.674235 9 1 0 1.212138 -0.616939 2.567671 10 1 0 0.423684 -2.665848 1.383138 11 6 0 -1.549434 2.127964 0.197068 12 1 0 -2.422688 2.307294 -0.410718 13 6 0 -2.761485 -0.406780 -0.811003 14 1 0 -3.149817 -1.314717 -1.250292 15 1 0 -3.440230 0.429725 -0.900066 16 1 0 -1.156055 3.028971 0.642225 17 16 0 1.416344 0.422341 -0.720221 18 8 0 2.783390 0.484889 -0.310708 19 8 0 0.644858 -0.729554 -1.207135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486852 0.000000 3 C 2.510624 1.487921 0.000000 4 C 2.752896 2.501131 1.476832 0.000000 5 C 2.401294 2.854002 2.490202 1.387114 0.000000 6 C 1.388403 2.480631 2.898384 2.421634 1.412889 7 H 1.091260 2.212525 3.480081 3.828592 3.398478 8 H 3.842312 3.483163 2.193050 1.091894 2.149089 9 H 3.388857 3.940322 3.468963 2.156259 1.091832 10 H 2.160436 3.458452 3.982675 3.400861 2.171777 11 C 3.768550 2.491343 1.341704 2.461706 3.694606 12 H 4.222128 2.779739 2.138303 3.466512 4.608144 13 C 2.458223 1.339996 2.499103 3.760119 4.148540 14 H 2.721718 2.135211 3.496436 4.630181 4.789961 15 H 3.467011 2.136673 2.791627 4.217910 4.844843 16 H 4.641507 3.489529 2.135125 2.733770 4.074777 17 S 2.961005 3.116096 2.715087 2.311971 2.783120 18 O 4.040643 4.424921 3.883487 3.016549 3.219849 19 O 1.942286 2.455914 2.827821 2.863846 2.952700 6 7 8 9 10 6 C 0.000000 7 H 2.165136 0.000000 8 H 3.410802 4.912673 0.000000 9 H 2.168483 4.301095 2.481633 0.000000 10 H 1.085461 2.516623 4.301051 2.494556 0.000000 11 C 4.235589 4.645873 2.671977 4.558566 5.317950 12 H 4.934841 4.934420 3.750671 5.534790 6.004323 13 C 3.628668 2.704201 4.659707 5.220085 4.479168 14 H 3.981753 2.530614 5.601043 5.838698 4.640089 15 H 4.543924 3.782138 4.951766 5.896205 5.452103 16 H 4.892469 5.585469 2.489386 4.754822 5.956130 17 S 3.088983 3.645049 2.793994 3.454278 3.866058 18 O 3.753235 4.696493 3.149110 3.459468 4.285378 19 O 2.547473 2.320410 3.718558 3.818854 3.241553 11 12 13 14 15 11 C 0.000000 12 H 1.078952 0.000000 13 C 2.984996 2.764274 0.000000 14 H 4.063020 3.788477 1.080799 0.000000 15 H 2.768181 2.190916 1.080911 1.802797 0.000000 16 H 1.079225 1.798296 4.061239 5.140460 3.788429 17 S 3.542092 4.288008 4.260275 4.914079 4.859908 18 O 4.661641 5.516739 5.638351 6.270913 6.251706 19 O 3.866796 4.389369 3.444456 3.839771 4.257483 16 17 18 19 16 H 0.000000 17 S 3.907431 0.000000 18 O 4.785358 1.428435 0.000000 19 O 4.559597 1.469400 2.617588 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 -0.728166 -1.535381 -0.108904 2 6 0 -1.574302 -0.316659 -0.206367 3 6 0 -1.000300 0.902967 0.423668 4 6 0 0.215421 0.676567 1.231009 5 6 0 0.525563 -0.588785 1.707227 6 6 0 0.051069 -1.730556 1.023510 7 1 0 -0.952949 -2.358644 -0.789021 8 1 0 0.655043 1.556400 1.705203 9 1 0 1.236219 -0.711975 2.526916 10 1 0 0.409966 -2.718106 1.295838 11 6 0 -1.526857 2.127748 0.272606 12 1 0 -2.406139 2.333350 -0.317926 13 6 0 -2.779543 -0.364589 -0.790050 14 1 0 -3.183479 -1.255593 -1.249477 15 1 0 -3.450335 0.481138 -0.846202 16 1 0 -1.117871 3.011607 0.737633 17 16 0 1.407840 0.418026 -0.732789 18 8 0 2.780813 0.454671 -0.340326 19 8 0 0.617536 -0.711479 -1.241489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5563963 0.9481131 0.8586076 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 347.8038441916 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.004462 -0.001494 -0.002840 Ang= 0.63 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) = 0.670266219510E-02 A.U. after 16 cycles NFock= 15 Conv=0.81D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247197 -0.001313609 0.000905783 2 6 -0.002038329 0.000780540 -0.000031997 3 6 -0.001173286 0.000565218 0.000223362 4 6 0.000823879 0.000796347 0.001104200 5 6 0.000307677 0.000408564 -0.001137178 6 6 0.000628180 0.000170443 -0.000797795 7 1 0.000082744 0.000134469 -0.000332650 8 1 -0.000034693 0.000044851 -0.000059597 9 1 -0.000138093 -0.000056662 -0.000020175 10 1 0.000015047 0.000123385 -0.000056891 11 6 0.000056656 -0.000231740 0.000232617 12 1 -0.000186884 -0.000156682 0.000076098 13 6 0.000575020 0.000098534 0.000013695 14 1 -0.000004230 -0.000000747 0.000038207 15 1 0.000114089 0.000125190 -0.000090493 16 1 -0.000021606 0.000013606 0.000047544 17 16 0.001017123 -0.000019505 -0.000595623 18 8 -0.000813747 -0.000267021 0.000713970 19 8 0.001037650 -0.001215180 -0.000233077 ------------------------------------------------------------------- Cartesian Forces: Max 0.002038329 RMS 0.000596006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003550963 RMS 0.000791898 Search for a saddle point. Step number 15 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06027 0.00281 0.00847 0.01031 0.01437 Eigenvalues --- 0.01717 0.01857 0.01910 0.02004 0.02119 Eigenvalues --- 0.02477 0.02894 0.03918 0.04412 0.04512 Eigenvalues --- 0.05974 0.06950 0.08024 0.08529 0.08586 Eigenvalues --- 0.09352 0.10155 0.10514 0.10712 0.10810 Eigenvalues --- 0.10943 0.13788 0.14430 0.14936 0.15924 Eigenvalues --- 0.18033 0.22653 0.25998 0.26384 0.26851 Eigenvalues --- 0.26920 0.27283 0.27940 0.27993 0.28079 Eigenvalues --- 0.34466 0.37403 0.37760 0.39551 0.46333 Eigenvalues --- 0.49709 0.58014 0.62263 0.75355 0.76007 Eigenvalues --- 0.78217 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.77798 0.19918 -0.18949 0.18207 0.17313 D7 D1 D26 D8 R11 1 -0.16479 0.15995 -0.15098 -0.14772 -0.13800 RFO step: Lambda0=3.258143106D-06 Lambda=-4.60469298D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04928533 RMS(Int)= 0.00053429 Iteration 2 RMS(Cart)= 0.00100040 RMS(Int)= 0.00009585 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00009585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80974 0.00211 0.00000 0.00314 0.00310 2.81284 R2 2.62370 -0.00056 0.00000 -0.00007 -0.00003 2.62367 R3 2.06218 0.00008 0.00000 0.00038 0.00038 2.06257 R4 3.67039 0.00031 0.00000 -0.00082 -0.00082 3.66957 R5 2.81176 0.00052 0.00000 -0.00013 -0.00023 2.81154 R6 2.53223 -0.00061 0.00000 -0.00028 -0.00028 2.53195 R7 2.79081 0.00078 0.00000 0.00132 0.00128 2.79209 R8 2.53545 -0.00033 0.00000 -0.00026 -0.00026 2.53519 R9 2.62127 0.00011 0.00000 0.00104 0.00109 2.62236 R10 2.06338 0.00000 0.00000 -0.00040 -0.00040 2.06298 R11 2.66997 0.00068 0.00000 -0.00092 -0.00082 2.66915 R12 2.06326 -0.00010 0.00000 0.00031 0.00031 2.06357 R13 2.05122 -0.00012 0.00000 -0.00013 -0.00013 2.05110 R14 2.03892 0.00008 0.00000 0.00055 0.00055 2.03948 R15 2.03944 0.00002 0.00000 0.00009 0.00009 2.03952 R16 2.04241 -0.00001 0.00000 0.00006 0.00006 2.04248 R17 2.04263 0.00003 0.00000 0.00049 0.00049 2.04312 R18 2.69935 -0.00059 0.00000 0.00184 0.00184 2.70119 R19 2.77676 -0.00008 0.00000 0.00313 0.00313 2.77990 A1 2.08069 -0.00075 0.00000 0.00454 0.00435 2.08504 A2 2.04912 -0.00002 0.00000 -0.00295 -0.00285 2.04627 A3 1.57916 0.00355 0.00000 0.01250 0.01254 1.59170 A4 2.11517 0.00079 0.00000 0.00139 0.00142 2.11660 A5 1.71771 -0.00291 0.00000 -0.01630 -0.01631 1.70139 A6 1.67027 -0.00057 0.00000 -0.00568 -0.00569 1.66458 A7 2.00929 0.00054 0.00000 0.00303 0.00258 2.01187 A8 2.10724 -0.00005 0.00000 -0.00223 -0.00205 2.10520 A9 2.16608 -0.00050 0.00000 -0.00038 -0.00019 2.16588 A10 2.00798 0.00003 0.00000 0.00277 0.00233 2.01031 A11 2.15218 -0.00024 0.00000 0.00031 0.00051 2.15269 A12 2.12299 0.00021 0.00000 -0.00301 -0.00281 2.12018 A13 2.10782 -0.00078 0.00000 -0.00664 -0.00687 2.10095 A14 2.03233 0.00033 0.00000 0.00068 0.00078 2.03311 A15 2.08971 0.00041 0.00000 0.00255 0.00263 2.09233 A16 2.08973 0.00106 0.00000 0.00185 0.00175 2.09148 A17 2.10157 -0.00038 0.00000 -0.00036 -0.00032 2.10125 A18 2.08370 -0.00058 0.00000 -0.00121 -0.00116 2.08254 A19 2.05961 0.00007 0.00000 0.00051 0.00041 2.06002 A20 2.11542 -0.00012 0.00000 -0.00048 -0.00042 2.11499 A21 2.09760 0.00008 0.00000 -0.00025 -0.00020 2.09740 A22 2.15964 -0.00020 0.00000 -0.00086 -0.00087 2.15877 A23 2.15360 0.00010 0.00000 0.00026 0.00026 2.15386 A24 1.96991 0.00010 0.00000 0.00057 0.00057 1.97048 A25 2.15412 0.00006 0.00000 0.00045 0.00045 2.15457 A26 2.15653 -0.00014 0.00000 -0.00059 -0.00059 2.15594 A27 1.97252 0.00008 0.00000 0.00015 0.00015 1.97267 A28 2.25466 -0.00010 0.00000 -0.00851 -0.00851 2.24616 A29 2.09075 -0.00153 0.00000 -0.00860 -0.00860 2.08215 D1 0.59624 -0.00061 0.00000 -0.04134 -0.04133 0.55490 D2 -2.51028 -0.00046 0.00000 -0.05401 -0.05399 -2.56428 D3 -2.83509 -0.00041 0.00000 -0.03010 -0.03010 -2.86519 D4 0.34158 -0.00027 0.00000 -0.04277 -0.04276 0.29882 D5 -1.14782 0.00080 0.00000 -0.03018 -0.03019 -1.17802 D6 2.02884 0.00094 0.00000 -0.04285 -0.04285 1.98599 D7 -0.51998 -0.00017 0.00000 0.00534 0.00540 -0.51458 D8 2.77703 -0.00031 0.00000 0.00694 0.00696 2.78400 D9 2.92262 -0.00023 0.00000 -0.00563 -0.00560 2.91703 D10 -0.06354 -0.00036 0.00000 -0.00403 -0.00403 -0.06758 D11 1.14338 0.00213 0.00000 0.01140 0.01141 1.15479 D12 -1.84278 0.00199 0.00000 0.01300 0.01297 -1.82982 D13 1.21111 -0.00013 0.00000 -0.01102 -0.01114 1.19997 D14 -0.87712 0.00029 0.00000 -0.01628 -0.01610 -0.89322 D15 -3.01941 0.00023 0.00000 -0.01287 -0.01293 -3.03234 D16 -0.16038 0.00085 0.00000 0.05856 0.05859 -0.10179 D17 2.97200 0.00069 0.00000 0.06750 0.06753 3.03953 D18 2.94480 0.00071 0.00000 0.07168 0.07171 3.01651 D19 -0.20601 0.00055 0.00000 0.08062 0.08065 -0.12535 D20 -0.04459 -0.00004 0.00000 0.01223 0.01221 -0.03238 D21 3.09152 0.00007 0.00000 0.01389 0.01387 3.10539 D22 3.13536 0.00010 0.00000 -0.00169 -0.00167 3.13369 D23 -0.01172 0.00020 0.00000 -0.00003 -0.00001 -0.01172 D24 -0.34444 -0.00020 0.00000 -0.04558 -0.04556 -0.38999 D25 -3.14007 -0.00017 0.00000 -0.03550 -0.03553 3.10759 D26 2.80620 -0.00004 0.00000 -0.05438 -0.05434 2.75186 D27 0.01057 -0.00002 0.00000 -0.04430 -0.04431 -0.03374 D28 -0.00286 0.00024 0.00000 0.00370 0.00372 0.00086 D29 3.12959 0.00004 0.00000 -0.00043 -0.00041 3.12918 D30 3.12893 0.00008 0.00000 0.01325 0.01324 -3.14102 D31 -0.02180 -0.00012 0.00000 0.00912 0.00910 -0.01270 D32 0.45309 -0.00045 0.00000 0.01065 0.01057 0.46366 D33 -2.82656 0.00031 0.00000 0.01289 0.01283 -2.81373 D34 -3.04569 -0.00050 0.00000 -0.00021 -0.00025 -3.04594 D35 -0.04216 0.00025 0.00000 0.00204 0.00202 -0.04014 D36 -0.00942 0.00088 0.00000 0.00935 0.00931 -0.00011 D37 2.97840 0.00100 0.00000 0.00774 0.00774 2.98614 D38 -3.01438 0.00011 0.00000 0.00706 0.00700 -3.00737 D39 -0.02656 0.00023 0.00000 0.00546 0.00544 -0.02112 D40 1.87690 -0.00198 0.00000 -0.02622 -0.02622 1.85068 Item Value Threshold Converged? Maximum Force 0.003551 0.000450 NO RMS Force 0.000792 0.000300 NO Maximum Displacement 0.166223 0.001800 NO RMS Displacement 0.049153 0.001200 NO Predicted change in Energy=-2.381323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.718157 -1.535086 -0.052622 2 6 0 -1.565348 -0.322249 -0.216648 3 6 0 -1.021574 0.919913 0.395642 4 6 0 0.210710 0.741401 1.191034 5 6 0 0.531910 -0.501535 1.717937 6 6 0 0.060896 -1.674755 1.088074 7 1 0 -0.936808 -2.388198 -0.697356 8 1 0 0.646580 1.644338 1.622881 9 1 0 1.247495 -0.585565 2.538502 10 1 0 0.423330 -2.647388 1.405419 11 6 0 -1.592244 2.125164 0.248995 12 1 0 -2.491481 2.296162 -0.322757 13 6 0 -2.741613 -0.392616 -0.854338 14 1 0 -3.123453 -1.299437 -1.301630 15 1 0 -3.408487 0.450225 -0.971920 16 1 0 -1.204951 3.025069 0.701762 17 16 0 1.429844 0.374923 -0.737098 18 8 0 2.785535 0.418059 -0.286037 19 8 0 0.652516 -0.783236 -1.204472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488492 0.000000 3 C 2.513965 1.487802 0.000000 4 C 2.755334 2.503458 1.477511 0.000000 5 C 2.401202 2.858890 2.486421 1.387691 0.000000 6 C 1.388387 2.485205 2.895429 2.422985 1.412454 7 H 1.091463 2.212304 3.485029 3.831084 3.398568 8 H 3.844288 3.484817 2.194002 1.091682 2.151036 9 H 3.388112 3.946172 3.465110 2.156718 1.091994 10 H 2.160113 3.462977 3.979074 3.402214 2.171208 11 C 3.775239 2.491461 1.341566 2.460260 3.683662 12 H 4.230379 2.779399 2.137939 3.465643 4.597002 13 C 2.458121 1.339850 2.498742 3.766397 4.164662 14 H 2.720478 2.135362 3.496304 4.636273 4.807921 15 H 3.467628 2.136426 2.790733 4.226316 4.864967 16 H 4.647696 3.489685 2.135186 2.731048 4.060324 17 S 2.954751 3.118989 2.754917 2.310473 2.757111 18 O 4.018099 4.413961 3.900080 2.985969 3.152838 19 O 1.941851 2.471281 2.874659 2.873701 2.938431 6 7 8 9 10 6 C 0.000000 7 H 2.166143 0.000000 8 H 3.412539 4.914464 0.000000 9 H 2.167509 4.300168 2.484337 0.000000 10 H 1.085394 2.517700 4.303027 2.492838 0.000000 11 C 4.228039 4.657855 2.670410 4.544669 5.308211 12 H 4.926790 4.949804 3.749374 5.520063 5.993446 13 C 3.642925 2.695239 4.665366 5.240379 4.495259 14 H 3.998954 2.516340 5.606399 5.861861 4.660982 15 H 4.560235 3.773756 4.960087 5.922339 5.470811 16 H 4.882618 5.597579 2.486573 4.735482 5.943333 17 S 3.066994 3.638332 2.791848 3.418383 3.838986 18 O 3.700231 4.679754 3.118149 3.369102 4.223505 19 O 2.529939 2.314956 3.726537 3.795120 3.215450 11 12 13 14 15 11 C 0.000000 12 H 1.079244 0.000000 13 C 2.979531 2.752212 0.000000 14 H 4.059178 3.779671 1.080831 0.000000 15 H 2.755865 2.160971 1.081170 1.803128 0.000000 16 H 1.079270 1.798917 4.057505 5.137663 3.779762 17 S 3.628876 4.386300 4.243102 4.884126 4.844612 18 O 4.729209 5.601385 5.615115 6.236774 6.231964 19 O 3.950988 4.488300 3.434427 3.812328 4.250560 16 17 18 19 16 H 0.000000 17 S 4.004465 0.000000 18 O 4.867877 1.429410 0.000000 19 O 4.646192 1.471058 2.614652 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 -0.686096 -1.550385 0.017831 2 6 0 -1.565900 -0.366515 -0.182187 3 6 0 -1.044371 0.912907 0.369759 4 6 0 0.203863 0.797764 1.151866 5 6 0 0.564129 -0.414024 1.724111 6 6 0 0.113331 -1.623529 1.150608 7 1 0 -0.892915 -2.434584 -0.587734 8 1 0 0.623346 1.728231 1.539208 9 1 0 1.293890 -0.446416 2.535808 10 1 0 0.504855 -2.573001 1.501738 11 6 0 -1.647320 2.096698 0.182963 12 1 0 -2.559090 2.221766 -0.380775 13 6 0 -2.749501 -0.492053 -0.797431 14 1 0 -3.115113 -1.425716 -1.200913 15 1 0 -3.439060 0.328595 -0.938763 16 1 0 -1.276001 3.023814 0.592111 17 16 0 1.402625 0.381687 -0.778973 18 8 0 2.763447 0.476690 -0.351947 19 8 0 0.647714 -0.813547 -1.185832 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5620623 0.9427158 0.8574035 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 347.7605883644 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999185 0.037678 -0.000502 -0.014465 Ang= 4.63 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) = 0.645204155450E-02 A.U. after 15 cycles NFock= 14 Conv=0.77D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122086 -0.000212007 0.000124034 2 6 -0.000193007 0.000013474 -0.000157927 3 6 -0.000036484 0.000245928 -0.000078035 4 6 0.000160478 -0.000062467 0.000072091 5 6 -0.000027811 -0.000016078 -0.000059228 6 6 0.000067037 0.000078986 0.000114072 7 1 -0.000026546 -0.000030287 0.000005191 8 1 0.000010784 -0.000007737 -0.000053941 9 1 -0.000001779 -0.000012711 -0.000027158 10 1 0.000020977 0.000025128 -0.000012825 11 6 -0.000072511 -0.000165867 0.000093541 12 1 -0.000015544 -0.000041371 0.000014784 13 6 0.000100457 0.000116370 -0.000014531 14 1 0.000002376 -0.000002315 0.000013569 15 1 0.000040047 0.000016132 -0.000006749 16 1 0.000011579 -0.000003366 -0.000008915 17 16 0.000015369 0.000104545 0.000081585 18 8 -0.000028441 -0.000000647 0.000006575 19 8 0.000095106 -0.000045711 -0.000106135 ------------------------------------------------------------------- Cartesian Forces: Max 0.000245928 RMS 0.000082341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254728 RMS 0.000067842 Search for a saddle point. Step number 16 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05883 0.00238 0.00846 0.01061 0.01343 Eigenvalues --- 0.01719 0.01854 0.01911 0.01990 0.02094 Eigenvalues --- 0.02455 0.02886 0.04101 0.04412 0.04527 Eigenvalues --- 0.05995 0.06951 0.08020 0.08529 0.08586 Eigenvalues --- 0.09345 0.10153 0.10511 0.10710 0.10809 Eigenvalues --- 0.10939 0.13806 0.14439 0.14942 0.15947 Eigenvalues --- 0.18035 0.22654 0.26002 0.26384 0.26851 Eigenvalues --- 0.26920 0.27288 0.27939 0.27989 0.28079 Eigenvalues --- 0.34242 0.37412 0.37761 0.39564 0.46330 Eigenvalues --- 0.49698 0.58003 0.62221 0.75357 0.76018 Eigenvalues --- 0.78218 Eigenvectors required to have negative eigenvalues: R4 D32 D24 D33 R19 1 -0.76222 0.20275 -0.19416 0.18091 0.18047 D7 D1 D26 D8 R11 1 -0.16900 0.16273 -0.16103 -0.15964 -0.13798 RFO step: Lambda0=1.151737199D-08 Lambda=-2.10471139D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01917519 RMS(Int)= 0.00008247 Iteration 2 RMS(Cart)= 0.00014485 RMS(Int)= 0.00001777 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81284 0.00015 0.00000 -0.00002 -0.00002 2.81282 R2 2.62367 0.00007 0.00000 0.00017 0.00018 2.62385 R3 2.06257 0.00003 0.00000 0.00022 0.00022 2.06278 R4 3.66957 0.00009 0.00000 0.00455 0.00455 3.67412 R5 2.81154 0.00001 0.00000 0.00028 0.00026 2.81180 R6 2.53195 -0.00013 0.00000 0.00005 0.00005 2.53200 R7 2.79209 0.00011 0.00000 0.00050 0.00049 2.79258 R8 2.53519 -0.00017 0.00000 -0.00027 -0.00027 2.53493 R9 2.62236 -0.00003 0.00000 0.00054 0.00055 2.62290 R10 2.06298 -0.00002 0.00000 0.00009 0.00009 2.06307 R11 2.66915 -0.00008 0.00000 -0.00065 -0.00063 2.66852 R12 2.06357 -0.00002 0.00000 -0.00004 -0.00004 2.06353 R13 2.05110 -0.00002 0.00000 0.00008 0.00008 2.05118 R14 2.03948 0.00000 0.00000 0.00010 0.00010 2.03958 R15 2.03952 0.00000 0.00000 0.00003 0.00003 2.03955 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04247 R17 2.04312 -0.00001 0.00000 0.00002 0.00002 2.04314 R18 2.70119 -0.00002 0.00000 0.00051 0.00051 2.70170 R19 2.77990 0.00010 0.00000 0.00070 0.00070 2.78059 A1 2.08504 0.00000 0.00000 0.00263 0.00259 2.08763 A2 2.04627 0.00001 0.00000 -0.00067 -0.00066 2.04562 A3 1.59170 -0.00003 0.00000 -0.00428 -0.00427 1.58743 A4 2.11660 0.00000 0.00000 -0.00097 -0.00096 2.11564 A5 1.70139 -0.00012 0.00000 -0.00142 -0.00142 1.69998 A6 1.66458 0.00009 0.00000 0.00220 0.00220 1.66678 A7 2.01187 -0.00004 0.00000 0.00042 0.00034 2.01221 A8 2.10520 0.00018 0.00000 0.00042 0.00046 2.10565 A9 2.16588 -0.00014 0.00000 -0.00075 -0.00071 2.16517 A10 2.01031 0.00002 0.00000 0.00045 0.00037 2.01068 A11 2.15269 -0.00015 0.00000 -0.00006 -0.00002 2.15267 A12 2.12018 0.00013 0.00000 -0.00039 -0.00035 2.11983 A13 2.10095 -0.00002 0.00000 -0.00222 -0.00227 2.09868 A14 2.03311 0.00000 0.00000 -0.00004 -0.00002 2.03309 A15 2.09233 0.00002 0.00000 0.00025 0.00027 2.09260 A16 2.09148 0.00005 0.00000 -0.00047 -0.00049 2.09099 A17 2.10125 -0.00001 0.00000 0.00018 0.00019 2.10143 A18 2.08254 -0.00004 0.00000 0.00024 0.00025 2.08279 A19 2.06002 0.00001 0.00000 0.00036 0.00035 2.06036 A20 2.11499 0.00001 0.00000 -0.00047 -0.00046 2.11453 A21 2.09740 -0.00002 0.00000 -0.00009 -0.00008 2.09732 A22 2.15877 -0.00005 0.00000 -0.00020 -0.00020 2.15858 A23 2.15386 0.00002 0.00000 0.00003 0.00003 2.15389 A24 1.97048 0.00003 0.00000 0.00017 0.00017 1.97065 A25 2.15457 0.00001 0.00000 -0.00003 -0.00003 2.15454 A26 2.15594 -0.00004 0.00000 -0.00014 -0.00014 2.15580 A27 1.97267 0.00003 0.00000 0.00017 0.00017 1.97283 A28 2.24616 0.00001 0.00000 -0.00140 -0.00140 2.24476 A29 2.08215 -0.00025 0.00000 -0.00134 -0.00134 2.08080 D1 0.55490 -0.00008 0.00000 -0.01809 -0.01809 0.53681 D2 -2.56428 -0.00008 0.00000 -0.02270 -0.02270 -2.58698 D3 -2.86519 -0.00002 0.00000 -0.01448 -0.01448 -2.87967 D4 0.29882 -0.00002 0.00000 -0.01909 -0.01909 0.27973 D5 -1.17802 0.00007 0.00000 -0.01428 -0.01428 -1.19229 D6 1.98599 0.00007 0.00000 -0.01889 -0.01889 1.96710 D7 -0.51458 0.00001 0.00000 0.00247 0.00249 -0.51209 D8 2.78400 0.00006 0.00000 0.00391 0.00392 2.78792 D9 2.91703 -0.00006 0.00000 -0.00136 -0.00135 2.91567 D10 -0.06758 -0.00001 0.00000 0.00008 0.00008 -0.06750 D11 1.15479 -0.00009 0.00000 -0.00283 -0.00283 1.15196 D12 -1.82982 -0.00005 0.00000 -0.00139 -0.00140 -1.83121 D13 1.19997 -0.00005 0.00000 -0.00388 -0.00390 1.19607 D14 -0.89322 -0.00003 0.00000 -0.00570 -0.00569 -0.89891 D15 -3.03234 -0.00003 0.00000 -0.00490 -0.00490 -3.03724 D16 -0.10179 0.00009 0.00000 0.02580 0.02580 -0.07599 D17 3.03953 0.00010 0.00000 0.03082 0.03082 3.07035 D18 3.01651 0.00009 0.00000 0.03061 0.03061 3.04711 D19 -0.12535 0.00011 0.00000 0.03562 0.03562 -0.08973 D20 -0.03238 0.00001 0.00000 0.00481 0.00481 -0.02756 D21 3.10539 0.00002 0.00000 0.00543 0.00543 3.11082 D22 3.13369 0.00001 0.00000 -0.00024 -0.00023 3.13346 D23 -0.01172 0.00002 0.00000 0.00038 0.00039 -0.01134 D24 -0.38999 -0.00004 0.00000 -0.02062 -0.02062 -0.41061 D25 3.10759 -0.00004 0.00000 -0.01466 -0.01467 3.09292 D26 2.75186 -0.00006 0.00000 -0.02553 -0.02553 2.72633 D27 -0.03374 -0.00006 0.00000 -0.01958 -0.01958 -0.05332 D28 0.00086 0.00001 0.00000 -0.00030 -0.00030 0.00056 D29 3.12918 0.00000 0.00000 -0.00032 -0.00032 3.12886 D30 -3.14102 0.00003 0.00000 0.00502 0.00502 -3.13600 D31 -0.01270 0.00002 0.00000 0.00500 0.00500 -0.00770 D32 0.46366 0.00000 0.00000 0.00535 0.00533 0.46899 D33 -2.81373 -0.00001 0.00000 0.00496 0.00495 -2.80878 D34 -3.04594 -0.00001 0.00000 -0.00089 -0.00090 -3.04685 D35 -0.04014 -0.00001 0.00000 -0.00128 -0.00129 -0.04143 D36 -0.00011 0.00002 0.00000 0.00345 0.00345 0.00334 D37 2.98614 -0.00002 0.00000 0.00199 0.00200 2.98813 D38 -3.00737 0.00002 0.00000 0.00384 0.00383 -3.00354 D39 -0.02112 -0.00002 0.00000 0.00238 0.00238 -0.01874 D40 1.85068 -0.00003 0.00000 0.00555 0.00555 1.85623 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.066120 0.001800 NO RMS Displacement 0.019178 0.001200 NO Predicted change in Energy=-1.060320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723846 -1.537562 -0.041595 2 6 0 -1.563544 -0.321351 -0.218540 3 6 0 -1.022318 0.920000 0.397977 4 6 0 0.218430 0.744318 1.181233 5 6 0 0.537923 -0.496023 1.715994 6 6 0 0.058165 -1.671542 1.097876 7 1 0 -0.947814 -2.395570 -0.678152 8 1 0 0.659767 1.649085 1.603713 9 1 0 1.258397 -0.576790 2.532569 10 1 0 0.417034 -2.643456 1.421559 11 6 0 -1.605113 2.121400 0.269874 12 1 0 -2.513155 2.289590 -0.288745 13 6 0 -2.729665 -0.386152 -0.875223 14 1 0 -3.110106 -1.291973 -1.325722 15 1 0 -3.388571 0.460875 -1.006910 16 1 0 -1.219779 3.020482 0.725967 17 16 0 1.426055 0.365366 -0.745338 18 8 0 2.783427 0.412366 -0.298895 19 8 0 0.649409 -0.797875 -1.202274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488479 0.000000 3 C 2.514342 1.487941 0.000000 4 C 2.755027 2.504086 1.477772 0.000000 5 C 2.401247 2.861659 2.485285 1.387981 0.000000 6 C 1.388484 2.487148 2.893681 2.422605 1.412120 7 H 1.091579 2.211957 3.486633 3.830971 3.398180 8 H 3.843975 3.485159 2.194259 1.091728 2.151497 9 H 3.388022 3.949329 3.463889 2.157074 1.091971 10 H 2.159961 3.464792 3.977143 3.402090 2.170893 11 C 3.776459 2.491447 1.341426 2.460129 3.678962 12 H 4.231997 2.779155 2.137747 3.465582 4.592134 13 C 2.458453 1.339878 2.498420 3.768056 4.171764 14 H 2.720943 2.135372 3.496115 4.637937 4.815983 15 H 3.467901 2.136382 2.789920 4.228329 4.873111 16 H 4.648749 3.489716 2.135087 2.730684 4.054069 17 S 2.956089 3.112362 2.758499 2.305133 2.754800 18 O 4.021118 4.409190 3.902181 2.979963 3.150751 19 O 1.944259 2.468191 2.882111 2.871447 2.935955 6 7 8 9 10 6 C 0.000000 7 H 2.165753 0.000000 8 H 3.412383 4.914312 0.000000 9 H 2.167345 4.299309 2.485086 0.000000 10 H 1.085438 2.516554 4.303255 2.492658 0.000000 11 C 4.223563 4.661954 2.670559 4.538690 5.302764 12 H 4.921887 4.955064 3.749543 5.513670 5.987160 13 C 3.649294 2.692879 4.666429 5.249194 4.502483 14 H 4.006974 2.512525 5.607437 5.872114 4.670630 15 H 4.566981 3.771559 4.961474 5.932872 5.478774 16 H 4.877145 5.601709 2.486737 4.727107 5.936598 17 S 3.068803 3.641776 2.784452 3.414739 3.842730 18 O 3.704145 4.685136 3.107945 3.364719 4.230582 19 O 2.530524 2.319150 3.723074 3.790620 3.216313 11 12 13 14 15 11 C 0.000000 12 H 1.079298 0.000000 13 C 2.977193 2.747804 0.000000 14 H 4.057344 3.776144 1.080831 0.000000 15 H 2.751043 2.150886 1.081181 1.803236 0.000000 16 H 1.079283 1.799073 4.055702 5.136149 3.775990 17 S 3.647230 4.407776 4.225122 4.864193 4.822672 18 O 4.743794 5.619418 5.600355 6.220360 6.212664 19 O 3.971429 4.513179 3.419740 3.793853 4.234135 16 17 18 19 16 H 0.000000 17 S 4.026763 0.000000 18 O 4.886540 1.429678 0.000000 19 O 4.668172 1.471427 2.614347 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 -0.681458 -1.553636 0.048342 2 6 0 -1.560936 -0.374733 -0.180299 3 6 0 -1.050446 0.913725 0.361221 4 6 0 0.205547 0.818033 1.133966 5 6 0 0.570661 -0.381609 1.728978 6 6 0 0.119531 -1.602578 1.181438 7 1 0 -0.887084 -2.450908 -0.538313 8 1 0 0.624094 1.757120 1.501121 9 1 0 1.304168 -0.396600 2.537770 10 1 0 0.512810 -2.544408 1.550849 11 6 0 -1.672054 2.088270 0.178273 12 1 0 -2.592292 2.198627 -0.374780 13 6 0 -2.733159 -0.510021 -0.815014 14 1 0 -3.091187 -1.449810 -1.211006 15 1 0 -3.419839 0.308317 -0.981579 16 1 0 -1.308851 3.021781 0.580133 17 16 0 1.398494 0.373357 -0.787694 18 8 0 2.759598 0.485435 -0.364828 19 8 0 0.652422 -0.835752 -1.170487 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5589965 0.9423288 0.8587921 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 347.7591585778 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006895 0.000002 -0.002523 Ang= 0.84 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) = 0.644081263090E-02 A.U. after 14 cycles NFock= 13 Conv=0.79D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020249 -0.000098813 0.000040324 2 6 0.000006389 0.000006345 -0.000024703 3 6 -0.000054930 0.000051035 -0.000008804 4 6 0.000023896 0.000026514 0.000057485 5 6 0.000023973 0.000014010 -0.000000821 6 6 -0.000011205 0.000011042 -0.000056334 7 1 0.000018742 0.000016180 0.000005964 8 1 -0.000008370 0.000002655 0.000009632 9 1 0.000000396 0.000000508 -0.000005196 10 1 -0.000008154 0.000002722 0.000011374 11 6 -0.000012559 -0.000036752 -0.000002024 12 1 0.000003181 -0.000006438 -0.000000552 13 6 0.000018418 0.000031737 0.000006090 14 1 0.000002242 -0.000000855 -0.000000617 15 1 0.000007008 -0.000000036 0.000002959 16 1 -0.000000013 0.000000539 0.000000593 17 16 0.000026311 -0.000054595 -0.000005843 18 8 0.000002126 0.000008068 -0.000004663 19 8 -0.000017202 0.000026133 -0.000024865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098813 RMS 0.000025277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071423 RMS 0.000024028 Search for a saddle point. Step number 17 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05739 0.00207 0.00911 0.01068 0.01356 Eigenvalues --- 0.01715 0.01848 0.01917 0.01975 0.02089 Eigenvalues --- 0.02454 0.02886 0.04120 0.04414 0.04530 Eigenvalues --- 0.06027 0.06953 0.08023 0.08529 0.08586 Eigenvalues --- 0.09377 0.10152 0.10512 0.10710 0.10809 Eigenvalues --- 0.10936 0.13807 0.14443 0.14943 0.15954 Eigenvalues --- 0.18041 0.22703 0.26004 0.26383 0.26851 Eigenvalues --- 0.26920 0.27289 0.27939 0.27991 0.28079 Eigenvalues --- 0.34232 0.37426 0.37770 0.39582 0.46329 Eigenvalues --- 0.49705 0.58006 0.62220 0.75356 0.76016 Eigenvalues --- 0.78213 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.76986 0.20045 -0.18937 0.17964 0.17823 D7 D1 D8 D26 R11 1 -0.16583 0.16240 -0.15603 -0.15410 -0.13680 RFO step: Lambda0=7.187039026D-08 Lambda=-6.17843067D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00281451 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81282 0.00004 0.00000 0.00009 0.00009 2.81291 R2 2.62385 -0.00002 0.00000 0.00003 0.00003 2.62388 R3 2.06278 -0.00002 0.00000 -0.00011 -0.00011 2.06268 R4 3.67412 0.00002 0.00000 -0.00165 -0.00165 3.67247 R5 2.81180 0.00000 0.00000 0.00005 0.00005 2.81185 R6 2.53200 -0.00003 0.00000 0.00000 0.00000 2.53200 R7 2.79258 0.00004 0.00000 0.00012 0.00012 2.79270 R8 2.53493 -0.00003 0.00000 -0.00006 -0.00006 2.53487 R9 2.62290 0.00002 0.00000 0.00007 0.00007 2.62298 R10 2.06307 0.00000 0.00000 -0.00004 -0.00004 2.06303 R11 2.66852 0.00005 0.00000 -0.00004 -0.00004 2.66848 R12 2.06353 0.00000 0.00000 -0.00001 -0.00001 2.06351 R13 2.05118 0.00000 0.00000 0.00001 0.00001 2.05119 R14 2.03958 0.00000 0.00000 0.00001 0.00001 2.03958 R15 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04314 0.00000 0.00000 -0.00001 -0.00001 2.04312 R18 2.70170 0.00000 0.00000 0.00000 0.00000 2.70170 R19 2.78059 -0.00003 0.00000 0.00006 0.00006 2.78065 A1 2.08763 -0.00004 0.00000 0.00007 0.00007 2.08770 A2 2.04562 0.00001 0.00000 0.00007 0.00007 2.04569 A3 1.58743 0.00004 0.00000 -0.00101 -0.00101 1.58642 A4 2.11564 0.00003 0.00000 -0.00011 -0.00011 2.11552 A5 1.69998 0.00001 0.00000 0.00059 0.00059 1.70057 A6 1.66678 -0.00005 0.00000 0.00027 0.00027 1.66705 A7 2.01221 0.00005 0.00000 0.00023 0.00023 2.01244 A8 2.10565 0.00002 0.00000 0.00006 0.00006 2.10572 A9 2.16517 -0.00006 0.00000 -0.00028 -0.00028 2.16489 A10 2.01068 0.00000 0.00000 0.00006 0.00006 2.01073 A11 2.15267 -0.00004 0.00000 -0.00010 -0.00010 2.15257 A12 2.11983 0.00004 0.00000 0.00004 0.00004 2.11987 A13 2.09868 -0.00003 0.00000 -0.00035 -0.00035 2.09833 A14 2.03309 0.00001 0.00000 0.00002 0.00002 2.03311 A15 2.09260 0.00002 0.00000 0.00009 0.00009 2.09268 A16 2.09099 0.00002 0.00000 0.00002 0.00002 2.09102 A17 2.10143 -0.00001 0.00000 -0.00002 -0.00002 2.10141 A18 2.08279 -0.00001 0.00000 0.00003 0.00003 2.08283 A19 2.06036 0.00002 0.00000 0.00021 0.00021 2.06057 A20 2.11453 -0.00001 0.00000 -0.00004 -0.00004 2.11449 A21 2.09732 -0.00001 0.00000 -0.00007 -0.00007 2.09725 A22 2.15858 -0.00001 0.00000 -0.00004 -0.00004 2.15854 A23 2.15389 0.00000 0.00000 0.00001 0.00001 2.15390 A24 1.97065 0.00000 0.00000 0.00002 0.00002 1.97067 A25 2.15454 0.00000 0.00000 -0.00001 -0.00001 2.15453 A26 2.15580 -0.00001 0.00000 -0.00002 -0.00002 2.15578 A27 1.97283 0.00001 0.00000 0.00003 0.00003 1.97287 A28 2.24476 0.00002 0.00000 0.00016 0.00016 2.24492 A29 2.08080 0.00007 0.00000 0.00006 0.00006 2.08086 D1 0.53681 -0.00002 0.00000 -0.00257 -0.00257 0.53424 D2 -2.58698 -0.00001 0.00000 -0.00331 -0.00331 -2.59029 D3 -2.87967 -0.00002 0.00000 -0.00247 -0.00247 -2.88214 D4 0.27973 0.00000 0.00000 -0.00321 -0.00321 0.27651 D5 -1.19229 -0.00005 0.00000 -0.00268 -0.00268 -1.19498 D6 1.96710 -0.00003 0.00000 -0.00342 -0.00342 1.96368 D7 -0.51209 0.00001 0.00000 0.00021 0.00021 -0.51188 D8 2.78792 0.00000 0.00000 -0.00053 -0.00053 2.78740 D9 2.91567 0.00001 0.00000 0.00007 0.00007 2.91575 D10 -0.06750 -0.00001 0.00000 -0.00066 -0.00066 -0.06816 D11 1.15196 0.00005 0.00000 -0.00061 -0.00061 1.15135 D12 -1.83121 0.00004 0.00000 -0.00134 -0.00134 -1.83255 D13 1.19607 0.00001 0.00000 0.00144 0.00144 1.19751 D14 -0.89891 0.00005 0.00000 0.00147 0.00147 -0.89744 D15 -3.03724 0.00003 0.00000 0.00141 0.00141 -3.03583 D16 -0.07599 0.00001 0.00000 0.00348 0.00348 -0.07251 D17 3.07035 0.00002 0.00000 0.00367 0.00367 3.07402 D18 3.04711 0.00000 0.00000 0.00425 0.00425 3.05136 D19 -0.08973 0.00000 0.00000 0.00444 0.00444 -0.08529 D20 -0.02756 -0.00001 0.00000 0.00054 0.00054 -0.02703 D21 3.11082 -0.00001 0.00000 0.00063 0.00063 3.11145 D22 3.13346 0.00001 0.00000 -0.00027 -0.00027 3.13318 D23 -0.01134 0.00001 0.00000 -0.00018 -0.00018 -0.01152 D24 -0.41061 0.00001 0.00000 -0.00247 -0.00247 -0.41308 D25 3.09292 0.00001 0.00000 -0.00177 -0.00177 3.09115 D26 2.72633 0.00000 0.00000 -0.00266 -0.00265 2.72368 D27 -0.05332 0.00000 0.00000 -0.00195 -0.00195 -0.05527 D28 0.00056 0.00000 0.00000 0.00000 0.00000 0.00056 D29 3.12886 0.00000 0.00000 0.00001 0.00001 3.12886 D30 -3.13600 0.00000 0.00000 0.00020 0.00020 -3.13580 D31 -0.00770 0.00000 0.00000 0.00021 0.00021 -0.00749 D32 0.46899 -0.00002 0.00000 0.00013 0.00013 0.46912 D33 -2.80878 0.00000 0.00000 0.00045 0.00045 -2.80833 D34 -3.04685 -0.00002 0.00000 -0.00061 -0.00061 -3.04746 D35 -0.04143 0.00000 0.00000 -0.00029 -0.00029 -0.04172 D36 0.00334 0.00002 0.00000 0.00100 0.00100 0.00434 D37 2.98813 0.00004 0.00000 0.00173 0.00173 2.98986 D38 -3.00354 0.00000 0.00000 0.00068 0.00068 -3.00286 D39 -0.01874 0.00001 0.00000 0.00141 0.00141 -0.01733 D40 1.85623 0.00001 0.00000 -0.00106 -0.00106 1.85517 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008464 0.001800 NO RMS Displacement 0.002815 0.001200 NO Predicted change in Energy=-2.729651D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724121 -1.537727 -0.040364 2 6 0 -1.563043 -0.321125 -0.218700 3 6 0 -1.022643 0.920167 0.398721 4 6 0 0.219251 0.745142 1.180425 5 6 0 0.539059 -0.494952 1.715673 6 6 0 0.058259 -1.670767 1.098982 7 1 0 -0.948805 -2.396424 -0.675639 8 1 0 0.660844 1.650161 1.602046 9 1 0 1.260267 -0.575299 2.531633 10 1 0 0.416112 -2.642595 1.424061 11 6 0 -1.607258 2.120883 0.272828 12 1 0 -2.516242 2.288454 -0.284448 13 6 0 -2.727660 -0.385162 -0.878125 14 1 0 -3.107606 -1.290733 -1.329544 15 1 0 -3.385659 0.462315 -1.011388 16 1 0 -1.222606 3.019954 0.729525 17 16 0 1.425713 0.363199 -0.746719 18 8 0 2.783399 0.409148 -0.301116 19 8 0 0.647438 -0.799449 -1.202482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488528 0.000000 3 C 2.514588 1.487967 0.000000 4 C 2.755316 2.504206 1.477835 0.000000 5 C 2.401389 2.861966 2.485123 1.388020 0.000000 6 C 1.388498 2.487255 2.893381 2.422636 1.412097 7 H 1.091521 2.212000 3.487044 3.831288 3.398192 8 H 3.844251 3.485220 2.194313 1.091709 2.151569 9 H 3.388101 3.949686 3.463728 2.157091 1.091964 10 H 2.159954 3.464814 3.976758 3.402186 2.170835 11 C 3.776698 2.491377 1.341396 2.460188 3.678460 12 H 4.232132 2.778995 2.137702 3.465630 4.591591 13 C 2.458541 1.339879 2.498259 3.768222 4.172685 14 H 2.721028 2.135366 3.496004 4.638179 4.817134 15 H 3.467974 2.136366 2.789602 4.228405 4.874078 16 H 4.649051 3.489676 2.135070 2.730757 4.053457 17 S 2.955375 3.111232 2.759835 2.305496 2.754260 18 O 4.020076 4.408135 3.903444 2.980388 3.149904 19 O 1.943386 2.466343 2.882725 2.871821 2.936000 6 7 8 9 10 6 C 0.000000 7 H 2.165649 0.000000 8 H 3.412440 4.914638 0.000000 9 H 2.167340 4.299196 2.485178 0.000000 10 H 1.085442 2.516413 4.303408 2.492594 0.000000 11 C 4.222924 4.662533 2.670708 4.538094 5.301894 12 H 4.921115 4.955600 3.749687 5.513023 5.986063 13 C 3.650079 2.692676 4.666449 5.250349 4.503262 14 H 4.008100 2.512084 5.607520 5.873572 4.671879 15 H 4.567743 3.771389 4.961371 5.934161 5.479538 16 H 4.876472 5.602375 2.486968 4.726319 5.935675 17 S 3.068152 3.641279 2.785316 3.414050 3.842704 18 O 3.703067 4.684106 3.109241 3.363560 4.230061 19 O 2.530427 2.318596 3.723728 3.790702 3.217052 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 C 2.976618 2.746884 0.000000 14 H 4.056816 3.775250 1.080831 0.000000 15 H 2.750049 2.149212 1.081174 1.803250 0.000000 16 H 1.079286 1.799091 4.055187 5.135660 3.775062 17 S 3.650731 4.411271 4.222300 4.860674 4.819665 18 O 4.747348 5.623013 5.597825 6.217009 6.210040 19 O 3.973479 4.515175 3.415865 3.789177 4.230182 16 17 18 19 16 H 0.000000 17 S 4.031282 0.000000 18 O 4.891484 1.429680 0.000000 19 O 4.670927 1.471456 2.614478 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 -0.679080 -1.554130 0.054117 2 6 0 -1.559689 -0.376983 -0.179476 3 6 0 -1.052242 0.913801 0.359431 4 6 0 0.204834 0.822954 1.131119 5 6 0 0.572088 -0.374118 1.730071 6 6 0 0.122067 -1.597615 1.187342 7 1 0 -0.883783 -2.454031 -0.528715 8 1 0 0.621999 1.763971 1.494834 9 1 0 1.306147 -0.385213 2.538416 10 1 0 0.515800 -2.537620 1.560905 11 6 0 -1.677495 2.086190 0.175294 12 1 0 -2.598691 2.192905 -0.376883 13 6 0 -2.730102 -0.515326 -0.816869 14 1 0 -3.086029 -1.456601 -1.211220 15 1 0 -3.417212 0.301803 -0.987512 16 1 0 -1.316583 3.021427 0.575208 17 16 0 1.397872 0.371745 -0.789397 18 8 0 2.759032 0.486158 -0.367332 19 8 0 0.652234 -0.839056 -1.167774 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587136 0.9422060 0.8591087 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 347.7647506672 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001563 -0.000027 -0.000651 Ang= 0.19 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) = 0.644067447126E-02 A.U. after 13 cycles NFock= 12 Conv=0.51D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029869 0.000013013 -0.000008689 2 6 -0.000028017 0.000011184 -0.000005439 3 6 0.000024558 -0.000001045 -0.000014208 4 6 -0.000001355 -0.000019898 -0.000002501 5 6 -0.000014600 -0.000009140 -0.000010701 6 6 0.000021951 0.000005282 0.000052731 7 1 -0.000001386 -0.000007930 -0.000010836 8 1 0.000005831 -0.000002800 -0.000013726 9 1 0.000001270 -0.000003264 -0.000002835 10 1 0.000012402 0.000003545 -0.000008760 11 6 -0.000002370 -0.000001172 -0.000000418 12 1 -0.000000867 -0.000001307 0.000002631 13 6 -0.000001011 0.000003041 0.000006262 14 1 -0.000000313 0.000000119 0.000001248 15 1 0.000001229 -0.000000065 -0.000000645 16 1 0.000000371 -0.000000406 -0.000000760 17 16 0.000004944 0.000040601 0.000032844 18 8 -0.000008844 0.000001519 -0.000003409 19 8 0.000016076 -0.000031276 -0.000012790 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052731 RMS 0.000014497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076658 RMS 0.000015496 Search for a saddle point. Step number 18 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05723 0.00086 0.01013 0.01118 0.01338 Eigenvalues --- 0.01714 0.01844 0.01926 0.01965 0.02089 Eigenvalues --- 0.02459 0.02893 0.04163 0.04416 0.04540 Eigenvalues --- 0.06043 0.06962 0.08028 0.08529 0.08586 Eigenvalues --- 0.09425 0.10154 0.10514 0.10711 0.10809 Eigenvalues --- 0.10936 0.13828 0.14453 0.14944 0.15958 Eigenvalues --- 0.18050 0.22748 0.26004 0.26384 0.26851 Eigenvalues --- 0.26920 0.27290 0.27940 0.27994 0.28079 Eigenvalues --- 0.34318 0.37440 0.37779 0.39584 0.46330 Eigenvalues --- 0.49706 0.58007 0.62232 0.75359 0.76027 Eigenvalues --- 0.78234 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.77412 0.19898 -0.19306 0.17963 0.17730 D7 D26 D8 D1 R11 1 -0.16433 -0.15792 -0.15652 0.15579 -0.13641 RFO step: Lambda0=8.245196612D-09 Lambda=-1.72841809D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086525 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81291 0.00001 0.00000 -0.00001 -0.00001 2.81290 R2 2.62388 0.00003 0.00000 0.00008 0.00008 2.62396 R3 2.06268 0.00001 0.00000 0.00007 0.00007 2.06275 R4 3.67247 0.00000 0.00000 0.00108 0.00108 3.67354 R5 2.81185 -0.00001 0.00000 -0.00001 -0.00001 2.81184 R6 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53200 R7 2.79270 0.00000 0.00000 0.00002 0.00002 2.79272 R8 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53486 R9 2.62298 -0.00001 0.00000 0.00006 0.00006 2.62303 R10 2.06303 -0.00001 0.00000 0.00002 0.00002 2.06305 R11 2.66848 -0.00004 0.00000 -0.00010 -0.00010 2.66838 R12 2.06351 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03956 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.70170 -0.00001 0.00000 0.00003 0.00003 2.70174 R19 2.78065 0.00004 0.00000 0.00014 0.00014 2.78079 A1 2.08770 0.00002 0.00000 0.00021 0.00021 2.08790 A2 2.04569 0.00000 0.00000 -0.00006 -0.00006 2.04563 A3 1.58642 -0.00001 0.00000 0.00016 0.00016 1.58658 A4 2.11552 -0.00001 0.00000 -0.00003 -0.00003 2.11549 A5 1.70057 -0.00003 0.00000 -0.00055 -0.00055 1.70002 A6 1.66705 0.00003 0.00000 -0.00003 -0.00003 1.66702 A7 2.01244 -0.00003 0.00000 -0.00008 -0.00008 2.01236 A8 2.10572 0.00002 0.00000 0.00007 0.00007 2.10579 A9 2.16489 0.00001 0.00000 0.00002 0.00002 2.16491 A10 2.01073 0.00000 0.00000 0.00000 0.00000 2.01074 A11 2.15257 -0.00001 0.00000 0.00000 0.00000 2.15257 A12 2.11987 0.00000 0.00000 0.00000 0.00000 2.11987 A13 2.09833 0.00002 0.00000 -0.00009 -0.00009 2.09824 A14 2.03311 -0.00001 0.00000 -0.00002 -0.00002 2.03309 A15 2.09268 -0.00001 0.00000 0.00002 0.00002 2.09270 A16 2.09102 0.00000 0.00000 -0.00006 -0.00006 2.09096 A17 2.10141 0.00000 0.00000 0.00002 0.00002 2.10143 A18 2.08283 0.00000 0.00000 0.00000 0.00000 2.08283 A19 2.06057 -0.00001 0.00000 -0.00006 -0.00006 2.06051 A20 2.11449 0.00001 0.00000 -0.00003 -0.00003 2.11446 A21 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A22 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15854 A23 2.15390 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00001 0.00001 1.97287 A28 2.24492 0.00000 0.00000 -0.00014 -0.00014 2.24478 A29 2.08086 -0.00008 0.00000 -0.00023 -0.00023 2.08063 D1 0.53424 0.00000 0.00000 -0.00065 -0.00065 0.53359 D2 -2.59029 -0.00001 0.00000 -0.00085 -0.00085 -2.59114 D3 -2.88214 0.00001 0.00000 -0.00018 -0.00018 -2.88233 D4 0.27651 0.00001 0.00000 -0.00038 -0.00038 0.27613 D5 -1.19498 0.00004 0.00000 -0.00013 -0.00013 -1.19511 D6 1.96368 0.00003 0.00000 -0.00033 -0.00033 1.96335 D7 -0.51188 0.00000 0.00000 0.00017 0.00017 -0.51171 D8 2.78740 0.00001 0.00000 0.00074 0.00074 2.78814 D9 2.91575 -0.00002 0.00000 -0.00031 -0.00031 2.91544 D10 -0.06816 0.00000 0.00000 0.00026 0.00026 -0.06790 D11 1.15135 -0.00003 0.00000 0.00008 0.00008 1.15143 D12 -1.83255 -0.00002 0.00000 0.00065 0.00065 -1.83191 D13 1.19751 -0.00001 0.00000 -0.00127 -0.00127 1.19624 D14 -0.89744 -0.00002 0.00000 -0.00145 -0.00145 -0.89889 D15 -3.03583 -0.00001 0.00000 -0.00131 -0.00131 -3.03714 D16 -0.07251 0.00000 0.00000 0.00103 0.00103 -0.07148 D17 3.07402 0.00000 0.00000 0.00155 0.00155 3.07557 D18 3.05136 0.00001 0.00000 0.00124 0.00124 3.05260 D19 -0.08529 0.00000 0.00000 0.00176 0.00176 -0.08354 D20 -0.02703 0.00001 0.00000 0.00030 0.00030 -0.02673 D21 3.11145 0.00000 0.00000 0.00030 0.00030 3.11175 D22 3.13318 0.00000 0.00000 0.00008 0.00008 3.13327 D23 -0.01152 0.00000 0.00000 0.00008 0.00008 -0.01144 D24 -0.41308 0.00000 0.00000 -0.00102 -0.00102 -0.41410 D25 3.09115 -0.00001 0.00000 -0.00074 -0.00074 3.09042 D26 2.72368 0.00000 0.00000 -0.00152 -0.00152 2.72215 D27 -0.05527 -0.00001 0.00000 -0.00124 -0.00124 -0.05652 D28 0.00056 0.00000 0.00000 -0.00009 -0.00009 0.00046 D29 3.12886 0.00000 0.00000 -0.00009 -0.00009 3.12877 D30 -3.13580 0.00000 0.00000 0.00045 0.00045 -3.13535 D31 -0.00749 0.00000 0.00000 0.00045 0.00045 -0.00704 D32 0.46912 0.00001 0.00000 0.00056 0.00056 0.46969 D33 -2.80833 -0.00001 0.00000 0.00026 0.00026 -2.80806 D34 -3.04746 0.00001 0.00000 0.00026 0.00026 -3.04720 D35 -0.04172 0.00000 0.00000 -0.00004 -0.00004 -0.04176 D36 0.00434 -0.00001 0.00000 -0.00017 -0.00017 0.00417 D37 2.98986 -0.00002 0.00000 -0.00073 -0.00073 2.98913 D38 -3.00286 0.00001 0.00000 0.00013 0.00013 -3.00272 D39 -0.01733 -0.00001 0.00000 -0.00044 -0.00044 -0.01777 D40 1.85517 0.00000 0.00000 0.00146 0.00146 1.85663 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002938 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-8.229867D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724624 -1.537912 -0.039807 2 6 0 -1.563126 -0.321126 -0.218819 3 6 0 -1.022560 0.920102 0.398571 4 6 0 0.219695 0.745050 1.179710 5 6 0 0.539137 -0.494895 1.715600 6 6 0 0.057926 -1.670785 1.099493 7 1 0 -0.949433 -2.396763 -0.674895 8 1 0 0.661774 1.650146 1.600683 9 1 0 1.260552 -0.575099 2.531391 10 1 0 0.415953 -2.642557 1.424547 11 6 0 -1.607635 2.120687 0.273609 12 1 0 -2.517106 2.288195 -0.282894 13 6 0 -2.727369 -0.384867 -0.878925 14 1 0 -3.107455 -1.290430 -1.330245 15 1 0 -3.384895 0.462867 -1.012893 16 1 0 -1.222903 3.019696 0.730360 17 16 0 1.425458 0.363107 -0.746747 18 8 0 2.783195 0.410226 -0.301364 19 8 0 0.648113 -0.800451 -1.202007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488523 0.000000 3 C 2.514512 1.487961 0.000000 4 C 2.755155 2.504210 1.477843 0.000000 5 C 2.401339 2.862111 2.485091 1.388050 0.000000 6 C 1.388541 2.487436 2.893343 2.422573 1.412044 7 H 1.091558 2.211989 3.487014 3.831110 3.398147 8 H 3.844089 3.485209 2.194315 1.091719 2.151615 9 H 3.388066 3.949850 3.463690 2.157132 1.091965 10 H 2.159975 3.465033 3.976743 3.402108 2.170792 11 C 3.776676 2.491368 1.341392 2.460190 3.678211 12 H 4.232160 2.778981 2.137695 3.465630 4.591316 13 C 2.458580 1.339875 2.498262 3.768272 4.172975 14 H 2.721095 2.135362 3.496004 4.638209 4.817435 15 H 3.468004 2.136361 2.789609 4.228499 4.874423 16 H 4.649004 3.489668 2.135069 2.730755 4.053126 17 S 2.955756 3.111032 2.759491 2.304556 2.754067 18 O 4.021002 4.408197 3.903032 2.979466 3.150108 19 O 1.943956 2.466980 2.883280 2.871357 2.935587 6 7 8 9 10 6 C 0.000000 7 H 2.165702 0.000000 8 H 3.412390 4.914439 0.000000 9 H 2.167295 4.299158 2.485250 0.000000 10 H 1.085442 2.516416 4.303342 2.492555 0.000000 11 C 4.222729 4.662643 2.670721 4.537768 5.301703 12 H 4.920905 4.955814 3.749699 5.512654 5.985859 13 C 3.650423 2.692659 4.666478 5.250710 4.503734 14 H 4.008483 2.512074 5.607532 5.873961 4.672423 15 H 4.568113 3.771366 4.961445 5.934602 5.480075 16 H 4.876207 5.602460 2.486993 4.725866 5.935390 17 S 3.068463 3.641724 2.783902 3.413738 3.842868 18 O 3.704065 4.685213 3.107349 3.363600 4.231086 19 O 2.530356 2.319097 3.722994 3.790003 3.216526 11 12 13 14 15 11 C 0.000000 12 H 1.079301 0.000000 13 C 2.976564 2.746766 0.000000 14 H 4.056787 3.775183 1.080833 0.000000 15 H 2.749928 2.148902 1.081175 1.803257 0.000000 16 H 1.079287 1.799095 4.055153 5.135642 3.774986 17 S 3.651009 4.411908 4.221719 4.860243 4.818743 18 O 4.747174 5.623194 5.597505 6.216960 6.209218 19 O 3.974781 4.516981 3.416280 3.789566 4.230471 16 17 18 19 16 H 0.000000 17 S 4.031516 0.000000 18 O 4.891075 1.429698 0.000000 19 O 4.672073 1.471529 2.614474 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 -0.679719 -1.554202 0.054657 2 6 0 -1.559787 -0.376792 -0.179622 3 6 0 -1.052030 0.913868 0.359271 4 6 0 0.205385 0.822823 1.130398 5 6 0 0.572136 -0.374123 1.729979 6 6 0 0.121580 -1.597619 1.187830 7 1 0 -0.884636 -2.454220 -0.527988 8 1 0 0.623128 1.763846 1.493468 9 1 0 1.306388 -0.385169 2.538149 10 1 0 0.515376 -2.537611 1.561357 11 6 0 -1.677593 2.086236 0.176084 12 1 0 -2.599247 2.193026 -0.375316 13 6 0 -2.729856 -0.514729 -0.817726 14 1 0 -3.086027 -1.455951 -1.211989 15 1 0 -3.416417 0.302711 -0.989092 16 1 0 -1.316493 3.021373 0.576066 17 16 0 1.397696 0.371513 -0.789418 18 8 0 2.758875 0.486925 -0.367627 19 8 0 0.652888 -0.840049 -1.167272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5586014 0.9422422 0.8590935 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 347.7632482033 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000023 0.000007 0.000034 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) = 0.644067212693E-02 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015332 -0.000010832 -0.000001077 2 6 0.000021374 -0.000005431 -0.000002887 3 6 -0.000017130 0.000001642 0.000010012 4 6 -0.000003100 0.000017110 0.000005410 5 6 0.000013285 0.000001348 0.000004564 6 6 -0.000016551 -0.000003191 -0.000024498 7 1 0.000005495 0.000007289 0.000003175 8 1 -0.000004325 0.000001591 0.000010056 9 1 -0.000001314 0.000001744 0.000002183 10 1 -0.000005230 -0.000002138 0.000003689 11 6 0.000005555 0.000000518 -0.000007408 12 1 0.000000989 0.000000821 -0.000001908 13 6 -0.000004197 -0.000002791 0.000006122 14 1 0.000000419 -0.000000022 -0.000001096 15 1 -0.000000802 -0.000000219 0.000000899 16 1 -0.000000302 0.000000188 0.000000619 17 16 0.000000285 -0.000020585 -0.000017354 18 8 0.000007379 -0.000000553 0.000002025 19 8 -0.000017163 0.000013509 0.000007475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024498 RMS 0.000008791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048996 RMS 0.000009691 Search for a saddle point. Step number 19 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05889 0.00059 0.01027 0.01242 0.01307 Eigenvalues --- 0.01715 0.01854 0.01931 0.01963 0.02090 Eigenvalues --- 0.02466 0.02906 0.04193 0.04418 0.04546 Eigenvalues --- 0.06076 0.06976 0.08046 0.08530 0.08586 Eigenvalues --- 0.09469 0.10154 0.10518 0.10712 0.10809 Eigenvalues --- 0.10936 0.13849 0.14467 0.14944 0.15961 Eigenvalues --- 0.18056 0.22787 0.26004 0.26385 0.26851 Eigenvalues --- 0.26920 0.27290 0.27940 0.27997 0.28079 Eigenvalues --- 0.34399 0.37450 0.37782 0.39597 0.46331 Eigenvalues --- 0.49704 0.58002 0.62244 0.75360 0.76028 Eigenvalues --- 0.78243 Eigenvectors required to have negative eigenvalues: R4 D32 R19 D24 D33 1 -0.77008 0.19676 0.18302 -0.18248 0.17295 D7 D1 D8 D26 R11 1 -0.16811 0.16776 -0.16107 -0.14450 -0.13958 RFO step: Lambda0=2.097679020D-09 Lambda=-2.13935149D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00363406 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000503 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81290 -0.00001 0.00000 0.00003 0.00003 2.81293 R2 2.62396 -0.00002 0.00000 -0.00004 -0.00004 2.62392 R3 2.06275 -0.00001 0.00000 -0.00001 -0.00001 2.06274 R4 3.67354 0.00000 0.00000 -0.00004 -0.00004 3.67350 R5 2.81184 0.00001 0.00000 0.00001 0.00001 2.81185 R6 2.53200 0.00000 0.00000 -0.00004 -0.00004 2.53196 R7 2.79272 0.00000 0.00000 -0.00005 -0.00005 2.79267 R8 2.53486 0.00000 0.00000 0.00002 0.00002 2.53488 R9 2.62303 0.00001 0.00000 -0.00011 -0.00011 2.62293 R10 2.06305 0.00000 0.00000 -0.00002 -0.00002 2.06303 R11 2.66838 0.00002 0.00000 0.00008 0.00008 2.66845 R12 2.06352 0.00000 0.00000 0.00001 0.00001 2.06352 R13 2.05119 0.00000 0.00000 -0.00002 -0.00002 2.05116 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03956 0.00000 0.00000 -0.00001 -0.00001 2.03955 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04247 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04313 R18 2.70174 0.00001 0.00000 -0.00007 -0.00007 2.70167 R19 2.78079 -0.00002 0.00000 -0.00012 -0.00012 2.78067 A1 2.08790 -0.00001 0.00000 -0.00044 -0.00045 2.08746 A2 2.04563 0.00000 0.00000 0.00008 0.00008 2.04571 A3 1.58658 0.00001 0.00000 0.00082 0.00082 1.58740 A4 2.11549 0.00001 0.00000 0.00017 0.00017 2.11567 A5 1.70002 0.00002 0.00000 0.00006 0.00006 1.70008 A6 1.66702 -0.00002 0.00000 -0.00019 -0.00019 1.66683 A7 2.01236 0.00002 0.00000 -0.00010 -0.00010 2.01225 A8 2.10579 -0.00001 0.00000 0.00002 0.00002 2.10581 A9 2.16491 -0.00001 0.00000 0.00006 0.00006 2.16497 A10 2.01074 0.00000 0.00000 -0.00003 -0.00004 2.01070 A11 2.15257 0.00000 0.00000 -0.00008 -0.00008 2.15249 A12 2.11987 0.00000 0.00000 0.00012 0.00012 2.11999 A13 2.09824 -0.00001 0.00000 0.00041 0.00041 2.09865 A14 2.03309 0.00001 0.00000 -0.00004 -0.00004 2.03305 A15 2.09270 0.00000 0.00000 -0.00005 -0.00005 2.09265 A16 2.09096 0.00000 0.00000 0.00011 0.00011 2.09107 A17 2.10143 0.00000 0.00000 -0.00004 -0.00004 2.10140 A18 2.08283 0.00000 0.00000 -0.00007 -0.00007 2.08276 A19 2.06051 0.00001 0.00000 -0.00008 -0.00008 2.06043 A20 2.11446 -0.00001 0.00000 0.00010 0.00010 2.11456 A21 2.09726 0.00000 0.00000 0.00002 0.00002 2.09728 A22 2.15854 0.00000 0.00000 -0.00002 -0.00002 2.15852 A23 2.15391 0.00000 0.00000 0.00002 0.00002 2.15392 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00002 0.00002 2.15455 A26 2.15578 0.00000 0.00000 -0.00002 -0.00002 2.15576 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24478 0.00000 0.00000 0.00014 0.00014 2.24492 A29 2.08063 0.00005 0.00000 0.00019 0.00019 2.08082 D1 0.53359 0.00000 0.00000 0.00339 0.00339 0.53698 D2 -2.59114 0.00001 0.00000 0.00448 0.00448 -2.58666 D3 -2.88233 0.00000 0.00000 0.00269 0.00269 -2.87964 D4 0.27613 0.00000 0.00000 0.00378 0.00378 0.27991 D5 -1.19511 -0.00002 0.00000 0.00290 0.00290 -1.19221 D6 1.96335 -0.00002 0.00000 0.00399 0.00399 1.96734 D7 -0.51171 0.00000 0.00000 -0.00058 -0.00058 -0.51229 D8 2.78814 -0.00001 0.00000 -0.00087 -0.00087 2.78727 D9 2.91544 0.00001 0.00000 0.00017 0.00017 2.91561 D10 -0.06790 0.00000 0.00000 -0.00011 -0.00011 -0.06802 D11 1.15143 0.00002 0.00000 0.00032 0.00032 1.15175 D12 -1.83191 0.00001 0.00000 0.00004 0.00003 -1.83187 D13 1.19624 0.00001 0.00000 0.00047 0.00047 1.19671 D14 -0.89889 0.00002 0.00000 0.00078 0.00078 -0.89811 D15 -3.03714 0.00001 0.00000 0.00063 0.00063 -3.03651 D16 -0.07148 0.00000 0.00000 -0.00473 -0.00473 -0.07621 D17 3.07557 0.00000 0.00000 -0.00555 -0.00555 3.07001 D18 3.05260 -0.00001 0.00000 -0.00587 -0.00587 3.04674 D19 -0.08354 -0.00001 0.00000 -0.00669 -0.00669 -0.09023 D20 -0.02673 0.00000 0.00000 -0.00100 -0.00100 -0.02773 D21 3.11175 0.00000 0.00000 -0.00103 -0.00103 3.11072 D22 3.13327 0.00000 0.00000 0.00020 0.00020 3.13346 D23 -0.01144 0.00000 0.00000 0.00016 0.00016 -0.01128 D24 -0.41410 0.00001 0.00000 0.00377 0.00377 -0.41033 D25 3.09042 0.00001 0.00000 0.00284 0.00284 3.09326 D26 2.72215 0.00001 0.00000 0.00457 0.00457 2.72673 D27 -0.05652 0.00001 0.00000 0.00365 0.00365 -0.05287 D28 0.00046 0.00000 0.00000 0.00008 0.00008 0.00054 D29 3.12877 0.00000 0.00000 0.00005 0.00005 3.12882 D30 -3.13535 0.00000 0.00000 -0.00079 -0.00079 -3.13614 D31 -0.00704 0.00000 0.00000 -0.00082 -0.00082 -0.00786 D32 0.46969 -0.00001 0.00000 -0.00100 -0.00100 0.46869 D33 -2.80806 0.00000 0.00000 -0.00098 -0.00098 -2.80904 D34 -3.04720 -0.00001 0.00000 -0.00003 -0.00003 -3.04723 D35 -0.04176 0.00000 0.00000 -0.00001 -0.00001 -0.04177 D36 0.00417 0.00000 0.00000 -0.00055 -0.00055 0.00362 D37 2.98913 0.00001 0.00000 -0.00026 -0.00026 2.98886 D38 -3.00272 0.00000 0.00000 -0.00057 -0.00057 -3.00330 D39 -0.01777 0.00000 0.00000 -0.00028 -0.00028 -0.01805 D40 1.85663 0.00000 0.00000 -0.00096 -0.00096 1.85566 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.012599 0.001800 NO RMS Displacement 0.003634 0.001200 NO Predicted change in Energy=-1.059512D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723622 -1.537548 -0.041892 2 6 0 -1.563488 -0.321346 -0.218594 3 6 0 -1.022328 0.920042 0.397964 4 6 0 0.218427 0.744431 1.181309 5 6 0 0.538092 -0.495997 1.715799 6 6 0 0.058356 -1.671467 1.097650 7 1 0 -0.947501 -2.395535 -0.678465 8 1 0 0.659477 1.649192 1.604055 9 1 0 1.258691 -0.576822 2.532257 10 1 0 0.416898 -2.643390 1.421642 11 6 0 -1.605257 2.121321 0.269598 12 1 0 -2.513221 2.289246 -0.289230 13 6 0 -2.729790 -0.386019 -0.874920 14 1 0 -3.110353 -1.291741 -1.325512 15 1 0 -3.388696 0.461061 -1.006225 16 1 0 -1.220173 3.020531 0.725649 17 16 0 1.426335 0.365172 -0.744989 18 8 0 2.783644 0.411676 -0.298353 19 8 0 0.649209 -0.797619 -1.202375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488538 0.000000 3 C 2.514448 1.487966 0.000000 4 C 2.755196 2.504162 1.477817 0.000000 5 C 2.401297 2.861646 2.485310 1.387993 0.000000 6 C 1.388517 2.487107 2.893675 2.422639 1.412085 7 H 1.091554 2.212054 3.486740 3.831127 3.398196 8 H 3.844140 3.485203 2.194261 1.091711 2.151524 9 H 3.388038 3.949322 3.463937 2.157062 1.091970 10 H 2.160001 3.464706 3.977102 3.402128 2.170832 11 C 3.776457 2.491325 1.341400 2.460258 3.679103 12 H 4.231807 2.778880 2.137689 3.465666 4.592192 13 C 2.458590 1.339853 2.498290 3.768020 4.171687 14 H 2.721137 2.135352 3.496027 4.637987 4.816008 15 H 3.467996 2.136331 2.789643 4.228114 4.872889 16 H 4.648846 3.489642 2.135081 2.730903 4.054363 17 S 2.955843 3.112465 2.758655 2.305104 2.754282 18 O 4.020716 4.409221 3.902399 2.980011 3.150109 19 O 1.943934 2.467931 2.881923 2.871487 2.935825 6 7 8 9 10 6 C 0.000000 7 H 2.165781 0.000000 8 H 3.412413 4.914478 0.000000 9 H 2.167290 4.299272 2.485106 0.000000 10 H 1.085430 2.516638 4.303298 2.492546 0.000000 11 C 4.223567 4.661916 2.670712 4.538921 5.302715 12 H 4.921756 4.954811 3.749695 5.513842 5.986950 13 C 3.649269 2.693196 4.666318 5.249118 4.502395 14 H 4.007072 2.512959 5.607412 5.872141 4.670686 15 H 4.566852 3.771870 4.961141 5.932644 5.478567 16 H 4.877280 5.601755 2.487017 4.727531 5.936700 17 S 3.068319 3.641569 2.784742 3.414059 3.842486 18 O 3.703444 4.684694 3.108487 3.363772 4.230047 19 O 2.530382 2.318900 3.723310 3.790475 3.216567 11 12 13 14 15 11 C 0.000000 12 H 1.079299 0.000000 13 C 2.976785 2.747176 0.000000 14 H 4.056930 3.775436 1.080831 0.000000 15 H 2.750426 2.150070 1.081177 1.803256 0.000000 16 H 1.079283 1.799092 4.055286 5.135731 3.775284 17 S 3.647465 4.407934 4.225464 4.864556 4.823066 18 O 4.744250 5.619798 5.600597 6.220601 6.212995 19 O 3.971087 4.512597 3.419689 3.793893 4.234079 16 17 18 19 16 H 0.000000 17 S 4.027122 0.000000 18 O 4.887254 1.429662 0.000000 19 O 4.667990 1.471465 2.614472 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 -0.680973 -1.553721 0.048446 2 6 0 -1.560897 -0.375061 -0.180114 3 6 0 -1.050676 0.913673 0.361073 4 6 0 0.205447 0.818506 1.133756 5 6 0 0.571067 -0.381013 1.728737 6 6 0 0.120144 -1.602159 1.181514 7 1 0 -0.886399 -2.451153 -0.537988 8 1 0 0.623561 1.757770 1.500903 9 1 0 1.304811 -0.395714 2.537318 10 1 0 0.513350 -2.543820 1.551409 11 6 0 -1.672692 2.087903 0.177673 12 1 0 -2.592944 2.197658 -0.375478 13 6 0 -2.733355 -0.510608 -0.814287 14 1 0 -3.091364 -1.450477 -1.210102 15 1 0 -3.420230 0.307618 -0.980576 16 1 0 -1.309887 3.021704 0.579218 17 16 0 1.398529 0.373345 -0.787673 18 8 0 2.759619 0.485326 -0.364796 19 8 0 0.652162 -0.835604 -1.170545 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5593108 0.9423050 0.8587585 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 347.7627327965 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001477 -0.000018 0.000534 Ang= -0.18 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) = 0.644076544330E-02 A.U. after 12 cycles NFock= 11 Conv=0.61D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017981 -0.000029626 0.000018053 2 6 0.000035524 -0.000004758 0.000004930 3 6 -0.000014804 0.000006506 -0.000001597 4 6 -0.000004030 0.000020743 0.000007656 5 6 0.000012176 0.000002925 0.000016994 6 6 -0.000020196 0.000000132 -0.000025245 7 1 0.000008714 0.000011852 0.000002907 8 1 0.000001544 0.000004159 0.000002596 9 1 -0.000002214 0.000001463 0.000003327 10 1 0.000005013 -0.000001944 -0.000003559 11 6 -0.000007785 -0.000005002 0.000012235 12 1 0.000000137 0.000000591 -0.000000445 13 6 0.000006491 0.000003528 -0.000014616 14 1 -0.000000259 -0.000000531 0.000000082 15 1 0.000000153 0.000000145 -0.000000675 16 1 0.000000740 0.000000727 -0.000000918 17 16 -0.000000656 -0.000018117 -0.000018889 18 8 0.000012894 0.000000676 -0.000000150 19 8 -0.000015460 0.000006531 -0.000002687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035524 RMS 0.000011125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070241 RMS 0.000013514 Search for a saddle point. Step number 20 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05889 0.00217 0.01071 0.01109 0.01356 Eigenvalues --- 0.01716 0.01854 0.01931 0.01958 0.02094 Eigenvalues --- 0.02488 0.02921 0.04203 0.04417 0.04551 Eigenvalues --- 0.06067 0.06959 0.08059 0.08530 0.08587 Eigenvalues --- 0.09484 0.10160 0.10520 0.10712 0.10809 Eigenvalues --- 0.10936 0.13855 0.14467 0.14943 0.15960 Eigenvalues --- 0.18080 0.22780 0.26004 0.26390 0.26851 Eigenvalues --- 0.26920 0.27290 0.27940 0.27995 0.28079 Eigenvalues --- 0.34450 0.37458 0.37800 0.39561 0.46321 Eigenvalues --- 0.49701 0.58004 0.62244 0.75359 0.76027 Eigenvalues --- 0.78225 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.77914 0.19023 -0.18434 0.18417 0.16810 D8 D7 D1 D26 R11 1 -0.16425 -0.16324 0.15491 -0.14620 -0.13889 RFO step: Lambda0=1.309729506D-08 Lambda=-3.19666559D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00242126 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81293 -0.00001 0.00000 -0.00002 -0.00002 2.81291 R2 2.62392 -0.00001 0.00000 0.00002 0.00002 2.62393 R3 2.06274 -0.00001 0.00000 -0.00003 -0.00003 2.06270 R4 3.67350 0.00001 0.00000 -0.00050 -0.00050 3.67300 R5 2.81185 0.00001 0.00000 0.00000 0.00000 2.81185 R6 2.53196 0.00000 0.00000 0.00003 0.00003 2.53199 R7 2.79267 0.00001 0.00000 0.00003 0.00003 2.79270 R8 2.53488 0.00000 0.00000 -0.00001 -0.00001 2.53487 R9 2.62293 0.00002 0.00000 0.00007 0.00007 2.62299 R10 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R11 2.66845 0.00003 0.00000 -0.00002 -0.00002 2.66843 R12 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R13 2.05116 0.00000 0.00000 0.00002 0.00002 2.05119 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00001 0.00001 2.03955 R16 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70167 0.00001 0.00000 0.00004 0.00004 2.70171 R19 2.78067 -0.00001 0.00000 0.00006 0.00006 2.78073 A1 2.08746 -0.00002 0.00000 0.00023 0.00023 2.08769 A2 2.04571 0.00001 0.00000 -0.00002 -0.00002 2.04570 A3 1.58740 0.00001 0.00000 -0.00069 -0.00069 1.58671 A4 2.11567 0.00001 0.00000 -0.00010 -0.00010 2.11557 A5 1.70008 0.00003 0.00000 0.00019 0.00019 1.70027 A6 1.66683 -0.00003 0.00000 0.00006 0.00006 1.66689 A7 2.01225 0.00003 0.00000 0.00013 0.00013 2.01238 A8 2.10581 -0.00001 0.00000 -0.00004 -0.00004 2.10576 A9 2.16497 -0.00001 0.00000 -0.00007 -0.00007 2.16490 A10 2.01070 0.00000 0.00000 0.00003 0.00002 2.01072 A11 2.15249 0.00000 0.00000 0.00006 0.00006 2.15254 A12 2.11999 0.00000 0.00000 -0.00008 -0.00008 2.11991 A13 2.09865 -0.00001 0.00000 -0.00028 -0.00028 2.09837 A14 2.03305 0.00001 0.00000 0.00004 0.00004 2.03310 A15 2.09265 0.00001 0.00000 0.00004 0.00004 2.09269 A16 2.09107 0.00000 0.00000 -0.00006 -0.00006 2.09101 A17 2.10140 0.00000 0.00000 0.00002 0.00002 2.10142 A18 2.08276 0.00000 0.00000 0.00006 0.00006 2.08281 A19 2.06043 0.00001 0.00000 0.00010 0.00010 2.06053 A20 2.11456 -0.00001 0.00000 -0.00008 -0.00008 2.11448 A21 2.09728 0.00000 0.00000 -0.00003 -0.00003 2.09725 A22 2.15852 0.00000 0.00000 0.00002 0.00002 2.15853 A23 2.15392 0.00000 0.00000 -0.00001 -0.00001 2.15391 A24 1.97068 0.00000 0.00000 -0.00001 -0.00001 1.97068 A25 2.15455 0.00000 0.00000 -0.00001 -0.00001 2.15453 A26 2.15576 0.00000 0.00000 0.00002 0.00002 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24492 0.00000 0.00000 -0.00006 -0.00006 2.24486 A29 2.08082 0.00007 0.00000 -0.00003 -0.00003 2.08079 D1 0.53698 -0.00001 0.00000 -0.00227 -0.00227 0.53470 D2 -2.58666 0.00000 0.00000 -0.00300 -0.00300 -2.58966 D3 -2.87964 -0.00001 0.00000 -0.00183 -0.00183 -2.88147 D4 0.27991 0.00000 0.00000 -0.00255 -0.00255 0.27736 D5 -1.19221 -0.00004 0.00000 -0.00212 -0.00212 -1.19433 D6 1.96734 -0.00003 0.00000 -0.00285 -0.00285 1.96449 D7 -0.51229 0.00001 0.00000 0.00042 0.00042 -0.51187 D8 2.78727 0.00000 0.00000 0.00056 0.00056 2.78783 D9 2.91561 0.00001 0.00000 -0.00006 -0.00006 2.91555 D10 -0.06802 0.00000 0.00000 0.00007 0.00007 -0.06794 D11 1.15175 0.00003 0.00000 -0.00023 -0.00023 1.15152 D12 -1.83187 0.00002 0.00000 -0.00009 -0.00009 -1.83196 D13 1.19671 0.00000 0.00000 0.00019 0.00019 1.19690 D14 -0.89811 0.00002 0.00000 0.00005 0.00005 -0.89806 D15 -3.03651 0.00001 0.00000 0.00010 0.00010 -3.03641 D16 -0.07621 0.00000 0.00000 0.00309 0.00309 -0.07312 D17 3.07001 0.00001 0.00000 0.00353 0.00353 3.07355 D18 3.04674 0.00000 0.00000 0.00385 0.00385 3.05058 D19 -0.09023 0.00000 0.00000 0.00429 0.00429 -0.08594 D20 -0.02773 0.00000 0.00000 0.00065 0.00065 -0.02708 D21 3.11072 0.00000 0.00000 0.00068 0.00068 3.11140 D22 3.13346 0.00000 0.00000 -0.00015 -0.00015 3.13331 D23 -0.01128 0.00000 0.00000 -0.00011 -0.00011 -0.01139 D24 -0.41033 0.00000 0.00000 -0.00240 -0.00240 -0.41273 D25 3.09326 0.00000 0.00000 -0.00184 -0.00184 3.09142 D26 2.72673 0.00000 0.00000 -0.00284 -0.00284 2.72389 D27 -0.05287 0.00000 0.00000 -0.00227 -0.00227 -0.05514 D28 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00052 D29 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D30 -3.13614 0.00000 0.00000 0.00044 0.00044 -3.13569 D31 -0.00786 0.00000 0.00000 0.00047 0.00047 -0.00739 D32 0.46869 -0.00001 0.00000 0.00057 0.00057 0.46926 D33 -2.80904 0.00000 0.00000 0.00069 0.00069 -2.80835 D34 -3.04723 -0.00001 0.00000 -0.00002 -0.00002 -3.04724 D35 -0.04177 0.00000 0.00000 0.00010 0.00010 -0.04167 D36 0.00362 0.00000 0.00000 0.00041 0.00041 0.00402 D37 2.98886 0.00001 0.00000 0.00027 0.00027 2.98913 D38 -3.00330 0.00000 0.00000 0.00029 0.00029 -3.00301 D39 -0.01805 0.00000 0.00000 0.00015 0.00015 -0.01790 D40 1.85566 0.00001 0.00000 0.00014 0.00014 1.85580 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.008273 0.001800 NO RMS Displacement 0.002421 0.001200 NO Predicted change in Energy=-1.532828D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724170 -1.537751 -0.040558 2 6 0 -1.563173 -0.321178 -0.218710 3 6 0 -1.022528 0.920123 0.398472 4 6 0 0.219186 0.744941 1.180425 5 6 0 0.538799 -0.495191 1.715724 6 6 0 0.058171 -1.670943 1.098831 7 1 0 -0.948618 -2.396293 -0.676153 8 1 0 0.660823 1.649921 1.602092 9 1 0 1.259860 -0.575608 2.531808 10 1 0 0.416402 -2.642762 1.423516 11 6 0 -1.606889 2.120929 0.272270 12 1 0 -2.515787 2.288556 -0.285129 13 6 0 -2.728098 -0.385264 -0.877572 14 1 0 -3.108274 -1.290873 -1.328720 15 1 0 -3.386144 0.462213 -1.010603 16 1 0 -1.222104 3.020022 0.728810 17 16 0 1.425775 0.363631 -0.746291 18 8 0 2.783407 0.410072 -0.300561 19 8 0 0.648059 -0.799355 -1.202284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488528 0.000000 3 C 2.514540 1.487965 0.000000 4 C 2.755250 2.504195 1.477833 0.000000 5 C 2.401364 2.861923 2.485157 1.388029 0.000000 6 C 1.388526 2.487275 2.893447 2.422618 1.412074 7 H 1.091536 2.212020 3.486961 3.831188 3.398187 8 H 3.844185 3.485213 2.194305 1.091712 2.151583 9 H 3.388091 3.949633 3.463759 2.157102 1.091966 10 H 2.159969 3.464877 3.976856 3.402135 2.170813 11 C 3.776638 2.491357 1.341395 2.460211 3.678535 12 H 4.232061 2.778957 2.137696 3.465642 4.591640 13 C 2.458566 1.339871 2.498258 3.768182 4.172515 14 H 2.721077 2.135361 3.496003 4.638139 4.816938 15 H 3.467990 2.136357 2.789598 4.228350 4.873875 16 H 4.648996 3.489662 2.135071 2.730799 4.053578 17 S 2.955601 3.111450 2.759412 2.305101 2.754237 18 O 4.020537 4.408423 3.903068 2.980049 3.150107 19 O 1.943669 2.466905 2.882687 2.871599 2.935851 6 7 8 9 10 6 C 0.000000 7 H 2.165716 0.000000 8 H 3.412419 4.914524 0.000000 9 H 2.167311 4.299218 2.485196 0.000000 10 H 1.085441 2.516473 4.303343 2.492561 0.000000 11 C 4.223022 4.662415 2.670728 4.538179 5.302059 12 H 4.921203 4.955475 3.749708 5.513083 5.986243 13 C 3.649991 2.692835 4.666422 5.250134 4.503241 14 H 4.007971 2.512351 5.607497 5.873318 4.671803 15 H 4.567644 3.771531 4.961327 5.933894 5.479522 16 H 4.876594 5.602248 2.487008 4.726468 5.935861 17 S 3.068275 3.641407 2.784708 3.414034 3.842564 18 O 3.703490 4.684525 3.108485 3.363789 4.230243 19 O 2.530368 2.318708 3.723391 3.790488 3.216620 11 12 13 14 15 11 C 0.000000 12 H 1.079300 0.000000 13 C 2.976616 2.746885 0.000000 14 H 4.056811 3.775240 1.080832 0.000000 15 H 2.750063 2.149270 1.081175 1.803254 0.000000 16 H 1.079286 1.799092 4.055176 5.135649 3.775051 17 S 3.650015 4.410660 4.222883 4.861503 4.820181 18 O 4.746563 5.622313 5.598410 6.217896 6.210494 19 O 3.973305 4.515118 3.416921 3.790464 4.231204 16 17 18 19 16 H 0.000000 17 S 4.030335 0.000000 18 O 4.890354 1.429684 0.000000 19 O 4.670575 1.471498 2.614484 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 -0.679725 -1.554068 0.052894 2 6 0 -1.559998 -0.376469 -0.179689 3 6 0 -1.051791 0.913788 0.359757 4 6 0 0.205142 0.821838 1.131545 5 6 0 0.571811 -0.375793 1.729758 6 6 0 0.121464 -1.598720 1.186079 7 1 0 -0.884579 -2.453376 -0.530827 8 1 0 0.622727 1.762434 1.495875 9 1 0 1.305789 -0.387741 2.538166 10 1 0 0.515255 -2.539109 1.558610 11 6 0 -1.676382 2.086604 0.176102 12 1 0 -2.597501 2.194062 -0.376059 13 6 0 -2.730812 -0.514003 -0.816505 14 1 0 -3.087342 -1.454927 -1.211152 15 1 0 -3.417679 0.303499 -0.986340 16 1 0 -1.314963 3.021471 0.576424 17 16 0 1.397971 0.372076 -0.788966 18 8 0 2.759138 0.486217 -0.366838 19 8 0 0.652424 -0.838541 -1.168273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588212 0.9422415 0.8590187 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 347.7637410169 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001108 0.000013 -0.000424 Ang= 0.14 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) = 0.644061532887E-02 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000743 0.000002465 0.000001632 2 6 -0.000003434 0.000000419 -0.000000632 3 6 0.000001704 -0.000000658 0.000000224 4 6 -0.000000677 -0.000000783 -0.000000883 5 6 -0.000000236 -0.000000738 -0.000001064 6 6 0.000001952 -0.000000328 -0.000000671 7 1 -0.000001088 -0.000001043 -0.000000396 8 1 0.000000164 -0.000000384 -0.000000704 9 1 0.000001003 -0.000000273 -0.000001015 10 1 -0.000001228 0.000000286 0.000001540 11 6 0.000000100 0.000000332 -0.000000108 12 1 0.000000097 0.000000014 -0.000000153 13 6 0.000000296 -0.000000076 -0.000000038 14 1 0.000000093 0.000000078 -0.000000087 15 1 -0.000000145 -0.000000081 0.000000243 16 1 -0.000000090 -0.000000092 0.000000116 17 16 -0.000000874 0.000001155 0.000002615 18 8 -0.000001682 0.000000117 -0.000000150 19 8 0.000003302 -0.000000410 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003434 RMS 0.000001073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010295 RMS 0.000001655 Search for a saddle point. Step number 21 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 10 11 12 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.05835 0.00212 0.01013 0.01260 0.01356 Eigenvalues --- 0.01716 0.01840 0.01935 0.01955 0.02088 Eigenvalues --- 0.02482 0.02913 0.04239 0.04418 0.04563 Eigenvalues --- 0.06081 0.06943 0.08057 0.08530 0.08587 Eigenvalues --- 0.09490 0.10157 0.10522 0.10712 0.10809 Eigenvalues --- 0.10936 0.13873 0.14473 0.14943 0.15961 Eigenvalues --- 0.18088 0.22796 0.26004 0.26390 0.26851 Eigenvalues --- 0.26920 0.27290 0.27940 0.27996 0.28079 Eigenvalues --- 0.34297 0.37460 0.37799 0.39555 0.46308 Eigenvalues --- 0.49697 0.57997 0.62225 0.75360 0.76028 Eigenvalues --- 0.78230 Eigenvectors required to have negative eigenvalues: R4 D32 D24 R19 D33 1 -0.77514 0.19280 -0.18699 0.18315 0.16947 D7 D8 D1 D26 R11 1 -0.16356 -0.16260 0.15498 -0.14987 -0.13926 RFO step: Lambda0=5.951588181D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004348 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R2 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R3 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R4 3.67300 0.00000 0.00000 0.00007 0.00007 3.67307 R5 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R6 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R7 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.62299 0.00000 0.00000 0.00000 0.00000 2.62300 R10 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R11 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R12 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 A1 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A2 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A3 1.58671 0.00000 0.00000 0.00001 0.00001 1.58672 A4 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A5 1.70027 0.00000 0.00000 -0.00003 -0.00003 1.70025 A6 1.66689 0.00000 0.00000 0.00002 0.00002 1.66690 A7 2.01238 0.00000 0.00000 -0.00001 -0.00001 2.01237 A8 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A9 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A10 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A11 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A12 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A13 2.09837 0.00000 0.00000 0.00001 0.00001 2.09838 A14 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A15 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A16 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A17 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A18 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A19 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A20 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A21 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08079 -0.00001 0.00000 -0.00002 -0.00002 2.08076 D1 0.53470 0.00000 0.00000 -0.00002 -0.00002 0.53468 D2 -2.58966 0.00000 0.00000 -0.00002 -0.00002 -2.58968 D3 -2.88147 0.00000 0.00000 -0.00002 -0.00002 -2.88149 D4 0.27736 0.00000 0.00000 -0.00002 -0.00002 0.27734 D5 -1.19433 0.00000 0.00000 0.00000 0.00000 -1.19433 D6 1.96449 0.00000 0.00000 0.00000 0.00000 1.96449 D7 -0.51187 0.00000 0.00000 -0.00002 -0.00002 -0.51190 D8 2.78783 0.00000 0.00000 -0.00006 -0.00006 2.78777 D9 2.91555 0.00000 0.00000 -0.00002 -0.00002 2.91552 D10 -0.06794 0.00000 0.00000 -0.00006 -0.00006 -0.06800 D11 1.15152 0.00000 0.00000 -0.00002 -0.00002 1.15150 D12 -1.83196 0.00000 0.00000 -0.00006 -0.00006 -1.83202 D13 1.19690 0.00000 0.00000 -0.00006 -0.00006 1.19684 D14 -0.89806 0.00000 0.00000 -0.00007 -0.00007 -0.89813 D15 -3.03641 0.00000 0.00000 -0.00007 -0.00007 -3.03648 D16 -0.07312 0.00000 0.00000 0.00004 0.00004 -0.07307 D17 3.07355 0.00000 0.00000 0.00003 0.00003 3.07358 D18 3.05058 0.00000 0.00000 0.00004 0.00004 3.05063 D19 -0.08594 0.00000 0.00000 0.00003 0.00003 -0.08590 D20 -0.02708 0.00000 0.00000 -0.00001 -0.00001 -0.02709 D21 3.11140 0.00000 0.00000 -0.00002 -0.00002 3.11138 D22 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13330 D23 -0.01139 0.00000 0.00000 -0.00001 -0.00001 -0.01141 D24 -0.41273 0.00000 0.00000 -0.00002 -0.00002 -0.41276 D25 3.09142 0.00000 0.00000 -0.00003 -0.00003 3.09139 D26 2.72389 0.00000 0.00000 -0.00001 -0.00001 2.72388 D27 -0.05514 0.00000 0.00000 -0.00002 -0.00002 -0.05516 D28 0.00052 0.00000 0.00000 0.00000 0.00000 0.00051 D29 3.12882 0.00000 0.00000 -0.00001 -0.00001 3.12882 D30 -3.13569 0.00000 0.00000 -0.00002 -0.00002 -3.13571 D31 -0.00739 0.00000 0.00000 -0.00002 -0.00002 -0.00740 D32 0.46926 0.00000 0.00000 -0.00003 -0.00003 0.46923 D33 -2.80835 0.00000 0.00000 -0.00005 -0.00005 -2.80840 D34 -3.04724 0.00000 0.00000 -0.00002 -0.00002 -3.04726 D35 -0.04167 0.00000 0.00000 -0.00004 -0.00004 -0.04170 D36 0.00402 0.00000 0.00000 0.00005 0.00005 0.00407 D37 2.98913 0.00000 0.00000 0.00008 0.00008 2.98921 D38 -3.00301 0.00000 0.00000 0.00007 0.00007 -3.00294 D39 -0.01790 0.00000 0.00000 0.00010 0.00010 -0.01780 D40 1.85580 0.00000 0.00000 0.00006 0.00006 1.85587 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000164 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-6.687986D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9437 -DE/DX = 0.0 ! ! R5 R(2,3) 1.488 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.388 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4121 -DE/DX = 0.0 ! ! R12 R(5,9) 1.092 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6159 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2099 -DE/DX = 0.0 ! ! A3 A(2,1,19) 90.9116 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.2132 -DE/DX = 0.0 ! ! A5 A(6,1,19) 97.4184 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5056 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3009 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.6514 -DE/DX = 0.0 ! ! A9 A(3,2,13) 124.0397 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.206 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3316 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.4618 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2279 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.4878 -DE/DX = 0.0 ! ! A15 A(5,4,8) 119.9022 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8061 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.4023 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.3363 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0597 -DE/DX = 0.0 ! ! A20 A(1,6,10) 121.1506 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.1635 -DE/DX = 0.0 ! ! A22 A(3,11,12) 123.6749 -DE/DX = 0.0 ! ! A23 A(3,11,16) 123.4099 -DE/DX = 0.0 ! ! A24 A(12,11,16) 112.9114 -DE/DX = 0.0 ! ! A25 A(2,13,14) 123.4457 -DE/DX = 0.0 ! ! A26 A(2,13,15) 123.5169 -DE/DX = 0.0 ! ! A27 A(14,13,15) 113.0372 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6212 -DE/DX = 0.0 ! ! A29 A(1,19,17) 119.2202 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.6363 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -148.3764 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.0958 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 15.8915 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -68.4301 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 112.5572 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -29.3281 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 159.7307 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 167.0484 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -3.8928 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 65.9775 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -104.9637 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 68.5775 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -51.4549 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) -173.9733 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -4.1894 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 176.1012 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 174.7856 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) -4.9238 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -1.5515 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) 178.2701 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 179.5257 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -0.6527 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -23.6479 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 177.1251 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) 156.0674 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) -3.1596 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) 0.0296 -DE/DX = 0.0 ! ! D29 D(2,3,11,16) 179.2684 -DE/DX = 0.0 ! ! D30 D(4,3,11,12) -179.6621 -DE/DX = 0.0 ! ! D31 D(4,3,11,16) -0.4233 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 26.8864 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -160.9068 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) -174.5941 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -2.3873 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 0.2305 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 171.2645 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -172.0597 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.0257 -DE/DX = 0.0 ! ! D40 D(18,17,19,1) 106.3297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724170 -1.537751 -0.040558 2 6 0 -1.563173 -0.321178 -0.218710 3 6 0 -1.022528 0.920123 0.398472 4 6 0 0.219186 0.744941 1.180425 5 6 0 0.538799 -0.495191 1.715724 6 6 0 0.058171 -1.670943 1.098831 7 1 0 -0.948618 -2.396293 -0.676153 8 1 0 0.660823 1.649921 1.602092 9 1 0 1.259860 -0.575608 2.531808 10 1 0 0.416402 -2.642762 1.423516 11 6 0 -1.606889 2.120929 0.272270 12 1 0 -2.515787 2.288556 -0.285129 13 6 0 -2.728098 -0.385264 -0.877572 14 1 0 -3.108274 -1.290873 -1.328720 15 1 0 -3.386144 0.462213 -1.010603 16 1 0 -1.222104 3.020022 0.728810 17 16 0 1.425775 0.363631 -0.746291 18 8 0 2.783407 0.410072 -0.300561 19 8 0 0.648059 -0.799355 -1.202284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488528 0.000000 3 C 2.514540 1.487965 0.000000 4 C 2.755250 2.504195 1.477833 0.000000 5 C 2.401364 2.861923 2.485157 1.388029 0.000000 6 C 1.388526 2.487275 2.893447 2.422618 1.412074 7 H 1.091536 2.212020 3.486961 3.831188 3.398187 8 H 3.844185 3.485213 2.194305 1.091712 2.151583 9 H 3.388091 3.949633 3.463759 2.157102 1.091966 10 H 2.159969 3.464877 3.976856 3.402135 2.170813 11 C 3.776638 2.491357 1.341395 2.460211 3.678535 12 H 4.232061 2.778957 2.137696 3.465642 4.591640 13 C 2.458566 1.339871 2.498258 3.768182 4.172515 14 H 2.721077 2.135361 3.496003 4.638139 4.816938 15 H 3.467990 2.136357 2.789598 4.228350 4.873875 16 H 4.648996 3.489662 2.135071 2.730799 4.053578 17 S 2.955601 3.111450 2.759412 2.305101 2.754237 18 O 4.020537 4.408423 3.903068 2.980049 3.150107 19 O 1.943669 2.466905 2.882687 2.871599 2.935851 6 7 8 9 10 6 C 0.000000 7 H 2.165716 0.000000 8 H 3.412419 4.914524 0.000000 9 H 2.167311 4.299218 2.485196 0.000000 10 H 1.085441 2.516473 4.303343 2.492561 0.000000 11 C 4.223022 4.662415 2.670728 4.538179 5.302059 12 H 4.921203 4.955475 3.749708 5.513083 5.986243 13 C 3.649991 2.692835 4.666422 5.250134 4.503241 14 H 4.007971 2.512351 5.607497 5.873318 4.671803 15 H 4.567644 3.771531 4.961327 5.933894 5.479522 16 H 4.876594 5.602248 2.487008 4.726468 5.935861 17 S 3.068275 3.641407 2.784708 3.414034 3.842564 18 O 3.703490 4.684525 3.108485 3.363789 4.230243 19 O 2.530368 2.318708 3.723391 3.790488 3.216620 11 12 13 14 15 11 C 0.000000 12 H 1.079300 0.000000 13 C 2.976616 2.746885 0.000000 14 H 4.056811 3.775240 1.080832 0.000000 15 H 2.750063 2.149270 1.081175 1.803254 0.000000 16 H 1.079286 1.799092 4.055176 5.135649 3.775051 17 S 3.650015 4.410660 4.222883 4.861503 4.820181 18 O 4.746563 5.622313 5.598410 6.217896 6.210494 19 O 3.973305 4.515118 3.416921 3.790464 4.231204 16 17 18 19 16 H 0.000000 17 S 4.030335 0.000000 18 O 4.890354 1.429684 0.000000 19 O 4.670575 1.471498 2.614484 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 -0.679725 -1.554068 0.052894 2 6 0 -1.559998 -0.376469 -0.179689 3 6 0 -1.051791 0.913788 0.359757 4 6 0 0.205142 0.821838 1.131545 5 6 0 0.571811 -0.375793 1.729758 6 6 0 0.121464 -1.598720 1.186079 7 1 0 -0.884579 -2.453376 -0.530827 8 1 0 0.622727 1.762434 1.495875 9 1 0 1.305789 -0.387741 2.538166 10 1 0 0.515255 -2.539109 1.558610 11 6 0 -1.676382 2.086604 0.176102 12 1 0 -2.597501 2.194062 -0.376059 13 6 0 -2.730812 -0.514003 -0.816505 14 1 0 -3.087342 -1.454927 -1.211152 15 1 0 -3.417679 0.303499 -0.986340 16 1 0 -1.314963 3.021471 0.576424 17 16 0 1.397971 0.372076 -0.788966 18 8 0 2.759138 0.486217 -0.366838 19 8 0 0.652424 -0.838541 -1.168273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588212 0.9422415 0.8590187 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.08924 -0.31021 -0.14157 0.10936 0.37108 2 1PX 0.02673 -0.01369 0.03191 0.12448 -0.05112 3 1PY 0.03927 -0.09045 -0.02804 -0.04170 0.01022 4 1PZ 0.01721 -0.04570 -0.04842 0.11697 -0.00385 5 2 C 1S 0.07717 -0.33123 -0.20276 -0.31857 0.28879 6 1PX 0.03658 -0.05967 0.00520 0.13757 -0.07032 7 1PY 0.00483 -0.00399 -0.01203 -0.08999 -0.19272 8 1PZ 0.01453 -0.03318 -0.02214 0.06773 -0.07198 9 3 C 1S 0.09589 -0.31217 -0.20571 -0.29256 -0.33516 10 1PX 0.03571 -0.02283 0.00693 0.14013 -0.05901 11 1PY -0.02632 0.06634 0.01798 -0.06308 -0.17929 12 1PZ 0.00353 -0.00079 -0.00964 0.08624 -0.06568 13 4 C 1S 0.14400 -0.26341 -0.17425 0.14106 -0.34808 14 1PX 0.01457 0.06248 0.03114 0.09305 0.05650 15 1PY -0.04761 0.08562 0.03550 -0.13503 -0.03348 16 1PZ -0.03497 0.02214 -0.00340 0.08529 0.01380 17 5 C 1S 0.13045 -0.26547 -0.16747 0.38709 -0.13408 18 1PX -0.01133 0.06620 0.03451 -0.02425 0.00241 19 1PY 0.01379 0.00094 -0.01110 -0.04454 -0.13033 20 1PZ -0.05633 0.08340 0.03587 -0.05445 0.00743 21 6 C 1S 0.10121 -0.27314 -0.14402 0.35314 0.16288 22 1PX 0.00171 0.03621 0.02180 0.02675 -0.07560 23 1PY 0.04797 -0.09256 -0.04755 0.08848 -0.04916 24 1PZ -0.02355 0.05760 0.00838 0.00738 -0.09755 25 7 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17206 26 8 H 1S 0.04677 -0.07389 -0.06399 0.03667 -0.16197 27 9 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05683 28 10 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06584 29 11 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 30 1PX 0.01406 -0.03615 -0.02340 -0.02108 -0.08534 31 1PY -0.01845 0.07561 0.05402 0.10386 0.07290 32 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03918 33 12 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 34 13 C 1S 0.01832 -0.14986 -0.12291 -0.34719 0.30610 35 1PX 0.01550 -0.07823 -0.04869 -0.08864 0.09072 36 1PY 0.00215 -0.00971 -0.00984 -0.04355 -0.04505 37 1PZ 0.00751 -0.04283 -0.03231 -0.05185 0.03913 38 14 H 1S 0.00530 -0.04993 -0.04146 -0.11961 0.14042 39 15 H 1S 0.00557 -0.05135 -0.04643 -0.15121 0.08968 40 16 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 41 17 S 1S 0.60943 0.10616 0.10004 -0.04457 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0.82742 29 11 C 1S 1.12079 30 1PX 1.11312 31 1PY 1.06566 32 1PZ 1.10122 33 12 H 1S 0.83810 34 13 C 1S 1.12360 35 1PX 1.03871 36 1PY 1.14752 37 1PZ 1.01775 38 14 H 1S 0.84181 39 15 H 1S 0.83967 40 16 H 1S 0.83867 41 17 S 1S 1.87621 42 1PX 0.78378 43 1PY 0.86206 44 1PZ 0.82472 45 1D 0 0.05996 46 1D+1 0.09233 47 1D-1 0.03758 48 1D+2 0.10779 49 1D-2 0.16572 50 18 O 1S 1.87575 51 1PX 1.44269 52 1PY 1.66679 53 1PZ 1.64345 54 19 O 1S 1.88900 55 1PX 1.56520 56 1PY 1.57741 57 1PZ 1.59255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.877124 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.008091 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.900561 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.349687 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.996843 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.353776 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 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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 4.327584 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841808 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.839670 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838673 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.810148 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.628680 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 6.624154 Mulliken charges: 1 1 C 0.122876 2 C -0.008091 3 C 0.099439 4 C -0.349687 5 C 0.003157 6 C -0.353776 7 H 0.145135 8 H 0.171409 9 H 0.146560 10 H 0.172582 11 C -0.400782 12 H 0.161896 13 C -0.327584 14 H 0.158192 15 H 0.160330 16 H 0.161327 17 S 1.189852 18 O -0.628680 19 O -0.624154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268011 2 C -0.008091 3 C 0.099439 4 C -0.178278 5 C 0.149716 6 C -0.181194 11 C -0.077559 13 C -0.009062 17 S 1.189852 18 O -0.628680 19 O -0.624154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3391 Z= 0.0812 Tot= 2.4971 N-N= 3.477637410169D+02 E-N=-6.237551839528D+02 KE=-3.449011567619D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928013 2 O -1.109361 -1.039650 3 O -1.070085 -0.910568 4 O -1.018430 -1.022804 5 O -0.994986 -1.003380 6 O -0.902394 -0.909153 7 O -0.850854 -0.862412 8 O -0.774920 -0.775783 9 O -0.749836 -0.639446 10 O -0.719562 -0.713606 11 O -0.636350 -0.628316 12 O -0.612123 -0.580061 13 O -0.603502 -0.608303 14 O -0.586162 -0.493949 15 O -0.547642 -0.401873 16 O -0.543859 -0.468372 17 O -0.528224 -0.520669 18 O -0.521175 -0.435083 19 O -0.514935 -0.520561 20 O -0.494117 -0.478172 21 O -0.473590 -0.384958 22 O -0.457186 -0.441296 23 O -0.444288 -0.383663 24 O -0.437595 -0.394338 25 O -0.426627 -0.333375 26 O -0.405886 -0.387264 27 O -0.375550 -0.363659 28 O -0.350535 -0.278888 29 O -0.314144 -0.337441 30 V -0.032860 -0.297187 31 V -0.015025 -0.161496 32 V 0.014973 -0.156399 33 V 0.024362 -0.268634 34 V 0.047547 -0.207681 35 V 0.079101 -0.202444 36 V 0.097065 -0.080022 37 V 0.130782 -0.220405 38 V 0.134652 -0.223534 39 V 0.148246 -0.239204 40 V 0.163243 -0.183415 41 V 0.169335 -0.213333 42 V 0.184621 -0.243099 43 V 0.193209 -0.210244 44 V 0.202725 -0.185520 45 V 0.207500 -0.241326 46 V 0.209043 -0.240917 47 V 0.211133 -0.227793 48 V 0.215973 -0.239462 49 V 0.219401 -0.240658 50 V 0.221916 -0.234872 51 V 0.226231 -0.247095 52 V 0.233681 -0.249050 53 V 0.269958 -0.070478 54 V 0.280091 -0.125985 55 V 0.285777 -0.105897 56 V 0.291385 -0.109248 57 V 0.322450 -0.042689 Total kinetic energy from orbitals=-3.449011567619D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C8H8O2S1|JEF15|05-Dec-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integ ral=grid=ultrafine pop=full||ex3extendoTS||0,1|C,-0.7241696255,-1.5377 514991,-0.0405580702|C,-1.563173419,-0.3211783917,-0.218709734|C,-1.02 25276289,0.9201229717,0.3984719813|C,0.2191855804,0.7449410224,1.18042 5239|C,0.5387987797,-0.4951910644,1.7157240226|C,0.0581708974,-1.67094 30319,1.0988310377|H,-0.9486181411,-2.3962931215,-0.6761526279|H,0.660 8225842,1.6499212623,1.6020922975|H,1.2598599417,-0.575608031,2.531807 7762|H,0.4164017391,-2.6427624615,1.4235159153|C,-1.6068886447,2.12092 87389,0.2722695871|H,-2.5157870702,2.2885563405,-0.2851292098|C,-2.728 098082,-0.3852635938,-0.8775715518|H,-3.1082735482,-1.2908734504,-1.32 87200827|H,-3.386143832,0.4622134582,-1.0106032722|H,-1.2221036392,3.0 200218419,0.7288103462|S,1.4257754256,0.3636312036,-0.7462909862|O,2.7 834073479,0.4100723565,-0.3005609995|O,0.6480593347,-0.7993545505,-1.2 022836686||Version=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=3.306e -009|RMSF=1.073e-006|Dipole=-0.9684578,0.1629115,0.0265307|PG=C01 [X(C 8H8O2S1)]||@ WHEN YOU REACH FOR THE STARS, YOU MAY NOT QUITE GET ONE, BUT YOU WON'T COME UP WITH A HANDFUL OF MUD, EITHER. -- LEO BURNETT (AD AGENCY HEAD) Job cpu time: 0 days 0 hours 11 minutes 25.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 11:41:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jef15\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.chk" ------------ ex3extendoTS ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.7241696255,-1.5377514991,-0.0405580702 C,0,-1.563173419,-0.3211783917,-0.218709734 C,0,-1.0225276289,0.9201229717,0.3984719813 C,0,0.2191855804,0.7449410224,1.180425239 C,0,0.5387987797,-0.4951910644,1.7157240226 C,0,0.0581708974,-1.6709430319,1.0988310377 H,0,-0.9486181411,-2.3962931215,-0.6761526279 H,0,0.6608225842,1.6499212623,1.6020922975 H,0,1.2598599417,-0.575608031,2.5318077762 H,0,0.4164017391,-2.6427624615,1.4235159153 C,0,-1.6068886447,2.1209287389,0.2722695871 H,0,-2.5157870702,2.2885563405,-0.2851292098 C,0,-2.728098082,-0.3852635938,-0.8775715518 H,0,-3.1082735482,-1.2908734504,-1.3287200827 H,0,-3.386143832,0.4622134582,-1.0106032722 H,0,-1.2221036392,3.0200218419,0.7288103462 S,0,1.4257754256,0.3636312036,-0.7462909862 O,0,2.7834073479,0.4100723565,-0.3005609995 O,0,0.6480593347,-0.7993545505,-1.2022836686 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.9437 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.488 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.3399 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4778 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.3414 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.388 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4121 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.092 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0854 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0793 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0793 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0808 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.0812 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4297 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4715 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.6159 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 117.2099 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 90.9116 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 121.2132 calculate D2E/DX2 analytically ! ! A5 A(6,1,19) 97.4184 calculate D2E/DX2 analytically ! ! A6 A(7,1,19) 95.5056 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.3009 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 120.6514 calculate D2E/DX2 analytically ! ! A9 A(3,2,13) 124.0397 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.206 calculate D2E/DX2 analytically ! ! A11 A(2,3,11) 123.3316 calculate D2E/DX2 analytically ! ! A12 A(4,3,11) 121.4618 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2279 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 116.4878 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 119.9022 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.8061 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 120.4023 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 119.3363 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 118.0597 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 121.1506 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.1635 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 123.6749 calculate D2E/DX2 analytically ! ! A23 A(3,11,16) 123.4099 calculate D2E/DX2 analytically ! ! A24 A(12,11,16) 112.9114 calculate D2E/DX2 analytically ! ! A25 A(2,13,14) 123.4457 calculate D2E/DX2 analytically ! ! A26 A(2,13,15) 123.5169 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 113.0372 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6212 calculate D2E/DX2 analytically ! ! A29 A(1,19,17) 119.2202 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 30.6363 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) -148.3764 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -165.0958 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,13) 15.8915 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,3) -68.4301 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,13) 112.5572 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -29.3281 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 159.7307 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 167.0484 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -3.8928 calculate D2E/DX2 analytically ! ! D11 D(19,1,6,5) 65.9775 calculate D2E/DX2 analytically ! ! D12 D(19,1,6,10) -104.9637 calculate D2E/DX2 analytically ! ! D13 D(2,1,19,17) 68.5775 calculate D2E/DX2 analytically ! ! D14 D(6,1,19,17) -51.4549 calculate D2E/DX2 analytically ! ! D15 D(7,1,19,17) -173.9733 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -4.1894 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,11) 176.1012 calculate D2E/DX2 analytically ! ! D18 D(13,2,3,4) 174.7856 calculate D2E/DX2 analytically ! ! D19 D(13,2,3,11) -4.9238 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,14) -1.5515 calculate D2E/DX2 analytically ! ! D21 D(1,2,13,15) 178.2701 calculate D2E/DX2 analytically ! ! D22 D(3,2,13,14) 179.5257 calculate D2E/DX2 analytically ! ! D23 D(3,2,13,15) -0.6527 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -23.6479 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,8) 177.1251 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,5) 156.0674 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,8) -3.1596 calculate D2E/DX2 analytically ! ! D28 D(2,3,11,12) 0.0296 calculate D2E/DX2 analytically ! ! D29 D(2,3,11,16) 179.2684 calculate D2E/DX2 analytically ! ! D30 D(4,3,11,12) -179.6621 calculate D2E/DX2 analytically ! ! D31 D(4,3,11,16) -0.4233 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 26.8864 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -160.9068 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) -174.5941 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -2.3873 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 0.2305 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) 171.2645 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -172.0597 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.0257 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,1) 106.3297 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.724170 -1.537751 -0.040558 2 6 0 -1.563173 -0.321178 -0.218710 3 6 0 -1.022528 0.920123 0.398472 4 6 0 0.219186 0.744941 1.180425 5 6 0 0.538799 -0.495191 1.715724 6 6 0 0.058171 -1.670943 1.098831 7 1 0 -0.948618 -2.396293 -0.676153 8 1 0 0.660823 1.649921 1.602092 9 1 0 1.259860 -0.575608 2.531808 10 1 0 0.416402 -2.642762 1.423516 11 6 0 -1.606889 2.120929 0.272270 12 1 0 -2.515787 2.288556 -0.285129 13 6 0 -2.728098 -0.385264 -0.877572 14 1 0 -3.108274 -1.290873 -1.328720 15 1 0 -3.386144 0.462213 -1.010603 16 1 0 -1.222104 3.020022 0.728810 17 16 0 1.425775 0.363631 -0.746291 18 8 0 2.783407 0.410072 -0.300561 19 8 0 0.648059 -0.799355 -1.202284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488528 0.000000 3 C 2.514540 1.487965 0.000000 4 C 2.755250 2.504195 1.477833 0.000000 5 C 2.401364 2.861923 2.485157 1.388029 0.000000 6 C 1.388526 2.487275 2.893447 2.422618 1.412074 7 H 1.091536 2.212020 3.486961 3.831188 3.398187 8 H 3.844185 3.485213 2.194305 1.091712 2.151583 9 H 3.388091 3.949633 3.463759 2.157102 1.091966 10 H 2.159969 3.464877 3.976856 3.402135 2.170813 11 C 3.776638 2.491357 1.341395 2.460211 3.678535 12 H 4.232061 2.778957 2.137696 3.465642 4.591640 13 C 2.458566 1.339871 2.498258 3.768182 4.172515 14 H 2.721077 2.135361 3.496003 4.638139 4.816938 15 H 3.467990 2.136357 2.789598 4.228350 4.873875 16 H 4.648996 3.489662 2.135071 2.730799 4.053578 17 S 2.955601 3.111450 2.759412 2.305101 2.754237 18 O 4.020537 4.408423 3.903068 2.980049 3.150107 19 O 1.943669 2.466905 2.882687 2.871599 2.935851 6 7 8 9 10 6 C 0.000000 7 H 2.165716 0.000000 8 H 3.412419 4.914524 0.000000 9 H 2.167311 4.299218 2.485196 0.000000 10 H 1.085441 2.516473 4.303343 2.492561 0.000000 11 C 4.223022 4.662415 2.670728 4.538179 5.302059 12 H 4.921203 4.955475 3.749708 5.513083 5.986243 13 C 3.649991 2.692835 4.666422 5.250134 4.503241 14 H 4.007971 2.512351 5.607497 5.873318 4.671803 15 H 4.567644 3.771531 4.961327 5.933894 5.479522 16 H 4.876594 5.602248 2.487008 4.726468 5.935861 17 S 3.068275 3.641407 2.784708 3.414034 3.842564 18 O 3.703490 4.684525 3.108485 3.363789 4.230243 19 O 2.530368 2.318708 3.723391 3.790488 3.216620 11 12 13 14 15 11 C 0.000000 12 H 1.079300 0.000000 13 C 2.976616 2.746885 0.000000 14 H 4.056811 3.775240 1.080832 0.000000 15 H 2.750063 2.149270 1.081175 1.803254 0.000000 16 H 1.079286 1.799092 4.055176 5.135649 3.775051 17 S 3.650015 4.410660 4.222883 4.861503 4.820181 18 O 4.746563 5.622313 5.598410 6.217896 6.210494 19 O 3.973305 4.515118 3.416921 3.790464 4.231204 16 17 18 19 16 H 0.000000 17 S 4.030335 0.000000 18 O 4.890354 1.429684 0.000000 19 O 4.670575 1.471498 2.614484 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 -0.679725 -1.554068 0.052894 2 6 0 -1.559998 -0.376469 -0.179689 3 6 0 -1.051791 0.913788 0.359757 4 6 0 0.205142 0.821838 1.131545 5 6 0 0.571811 -0.375793 1.729758 6 6 0 0.121464 -1.598720 1.186079 7 1 0 -0.884579 -2.453376 -0.530827 8 1 0 0.622727 1.762434 1.495875 9 1 0 1.305789 -0.387741 2.538166 10 1 0 0.515255 -2.539109 1.558610 11 6 0 -1.676382 2.086604 0.176102 12 1 0 -2.597501 2.194062 -0.376059 13 6 0 -2.730812 -0.514003 -0.816505 14 1 0 -3.087342 -1.454927 -1.211152 15 1 0 -3.417679 0.303499 -0.986340 16 1 0 -1.314963 3.021471 0.576424 17 16 0 1.397971 0.372076 -0.788966 18 8 0 2.759138 0.486217 -0.366838 19 8 0 0.652424 -0.838541 -1.168273 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588212 0.9422415 0.8590187 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.284493844481 -2.936762391106 0.099955991364 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.947969464907 -0.711422870811 -0.339562675708 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 -1.987596888400 1.726809821736 0.679842570140 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.387661835071 1.553048877080 2.138310168282 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 1.080566763732 -0.710144993264 3.268769816444 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 0.229533948097 -3.021143690264 2.241363879927 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 -1.671611308573 -4.636208666254 -1.003118021037 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 1.176784351166 3.330518504523 2.826793686160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 2.467582818704 -0.732723561958 4.796439395499 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 0.973691645832 -4.798221135232 2.945346541294 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 -3.167902937449 3.943109822336 0.332784373672 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 -4.908565008865 4.146175756011 -0.710648979751 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 -5.160486516131 -0.971324149384 -1.542971441882 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 -5.834230046564 -2.749412653526 -2.288746409475 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 -6.458477291156 0.573529988070 -1.863911670332 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 -2.484920536807 5.709752369543 1.089283137105 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 2.641782842944 0.703121076366 -1.490930041287 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 5.214015801268 0.918816355446 -0.693222699431 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 1.232902013229 -1.584612653069 -2.207716439606 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 347.7637410169 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\03122017Transition Structures\__Transition Structures\Ex3\ex3extendoTS.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) = 0.644061532864E-02 A.U. after 2 cycles NFock= 1 Conv=0.75D-09 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.70D-01 Max=4.56D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.24D-02 Max=8.90D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.67D-02 Max=2.38D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.87D-03 Max=6.63D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.76D-03 Max=2.19D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=5.96D-04 Max=5.53D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.90D-04 Max=1.84D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.62D-05 Max=4.21D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.14D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 43 RMS=2.67D-06 Max=3.48D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=7.35D-07 Max=6.89D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.51D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.74D-08 Max=2.17D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=5.52D-09 Max=3.96D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90239 -0.85085 -0.77492 -0.74984 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51493 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35054 -0.31414 Alpha virt. eigenvalues -- -0.03286 -0.01503 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14825 Alpha virt. eigenvalues -- 0.16324 0.16934 0.18462 0.19321 0.20273 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22192 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29138 0.32245 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17073 -1.10936 -1.07009 -1.01843 -0.99499 1 1 C 1S 0.08924 -0.31021 -0.14157 0.10936 0.37108 2 1PX 0.02673 -0.01369 0.03191 0.12448 -0.05112 3 1PY 0.03927 -0.09045 -0.02804 -0.04170 0.01022 4 1PZ 0.01721 -0.04570 -0.04842 0.11697 -0.00385 5 2 C 1S 0.07717 -0.33123 -0.20276 -0.31857 0.28879 6 1PX 0.03658 -0.05967 0.00520 0.13757 -0.07032 7 1PY 0.00483 -0.00399 -0.01203 -0.08999 -0.19272 8 1PZ 0.01453 -0.03318 -0.02214 0.06773 -0.07198 9 3 C 1S 0.09589 -0.31217 -0.20571 -0.29256 -0.33516 10 1PX 0.03571 -0.02283 0.00693 0.14013 -0.05901 11 1PY -0.02632 0.06634 0.01798 -0.06308 -0.17929 12 1PZ 0.00353 -0.00079 -0.00964 0.08624 -0.06568 13 4 C 1S 0.14400 -0.26341 -0.17425 0.14106 -0.34808 14 1PX 0.01457 0.06248 0.03114 0.09305 0.05650 15 1PY -0.04761 0.08562 0.03550 -0.13503 -0.03348 16 1PZ -0.03497 0.02214 -0.00340 0.08529 0.01380 17 5 C 1S 0.13045 -0.26547 -0.16747 0.38709 -0.13408 18 1PX -0.01133 0.06620 0.03451 -0.02425 0.00241 19 1PY 0.01379 0.00094 -0.01110 -0.04454 -0.13033 20 1PZ -0.05633 0.08340 0.03587 -0.05445 0.00743 21 6 C 1S 0.10121 -0.27314 -0.14402 0.35314 0.16288 22 1PX 0.00171 0.03621 0.02180 0.02675 -0.07560 23 1PY 0.04797 -0.09256 -0.04755 0.08848 -0.04916 24 1PZ -0.02355 0.05760 0.00838 0.00738 -0.09755 25 7 H 1S 0.02157 -0.09746 -0.04474 0.02227 0.17206 26 8 H 1S 0.04677 -0.07389 -0.06399 0.03667 -0.16197 27 9 H 1S 0.03842 -0.07348 -0.05425 0.14774 -0.05683 28 10 H 1S 0.02615 -0.07595 -0.04270 0.13015 0.06584 29 11 C 1S 0.02724 -0.13589 -0.11834 -0.31357 -0.33670 30 1PX 0.01406 -0.03615 -0.02340 -0.02108 -0.08534 31 1PY -0.01845 0.07561 0.05402 0.10386 0.07290 32 1PZ 0.00298 -0.00849 -0.00912 0.00721 -0.03918 33 12 H 1S 0.00721 -0.04804 -0.04422 -0.14005 -0.10424 34 13 C 1S 0.01832 -0.14986 -0.12291 -0.34719 0.30610 35 1PX 0.01550 -0.07823 -0.04869 -0.08864 0.09072 36 1PY 0.00215 -0.00971 -0.00984 -0.04355 -0.04505 37 1PZ 0.00751 -0.04283 -0.03231 -0.05185 0.03913 38 14 H 1S 0.00530 -0.04993 -0.04146 -0.11961 0.14042 39 15 H 1S 0.00557 -0.05135 -0.04643 -0.15121 0.08968 40 16 H 1S 0.00968 -0.04319 -0.04042 -0.10477 -0.14793 41 17 S 1S 0.60943 0.10616 0.10004 -0.04457 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0.12111 0.02039 -0.09786 -0.09384 0.15079 24 1PZ 0.15137 0.15802 -0.14987 -0.04465 0.01539 25 7 H 1S -0.14888 -0.08232 0.24117 -0.00357 0.06487 26 8 H 1S 0.11842 -0.10622 0.24489 0.03030 -0.06848 27 9 H 1S 0.15103 0.17471 -0.01379 -0.11609 0.17400 28 10 H 1S -0.12286 0.19089 -0.04571 0.08856 -0.18386 29 11 C 1S -0.31826 0.32233 0.18887 -0.03280 0.23913 30 1PX -0.02456 -0.07423 0.01266 0.03137 -0.14366 31 1PY 0.02426 0.04530 0.17895 0.01055 0.16595 32 1PZ -0.00798 -0.03196 0.03871 0.00529 -0.06509 33 12 H 1S -0.12578 0.20264 0.08857 -0.02814 0.20767 34 13 C 1S 0.36803 0.26026 0.17629 0.10778 -0.22133 35 1PX 0.01916 -0.08249 -0.11021 -0.07725 0.20030 36 1PY 0.00186 0.03998 -0.12431 -0.01263 -0.03575 37 1PZ 0.01034 -0.03102 -0.08885 -0.03645 0.08849 38 14 H 1S 0.16220 0.12232 0.18648 0.08055 -0.14873 39 15 H 1S 0.15700 0.17643 0.08390 0.07624 -0.19597 40 16 H 1S -0.14102 0.15069 0.19035 -0.00353 0.15957 41 17 S 1S 0.03619 -0.02963 -0.05054 0.48303 0.18342 42 1PX -0.03571 0.03717 0.00156 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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 6.624154 Mulliken charges: 1 1 C 0.122876 2 C -0.008091 3 C 0.099439 4 C -0.349687 5 C 0.003157 6 C -0.353776 7 H 0.145135 8 H 0.171409 9 H 0.146560 10 H 0.172582 11 C -0.400782 12 H 0.161896 13 C -0.327584 14 H 0.158192 15 H 0.160330 16 H 0.161327 17 S 1.189852 18 O -0.628680 19 O -0.624154 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.268011 2 C -0.008091 3 C 0.099439 4 C -0.178278 5 C 0.149716 6 C -0.181194 11 C -0.077559 13 C -0.009062 17 S 1.189852 18 O -0.628680 19 O -0.624154 APT charges: 1 1 C 0.339094 2 C -0.023543 3 C 0.219199 4 C -0.612426 5 C 0.309550 6 C -0.744531 7 H 0.145208 8 H 0.185959 9 H 0.163258 10 H 0.217047 11 C -0.519314 12 H 0.170382 13 C -0.397924 14 H 0.215830 15 H 0.166713 16 H 0.218239 17 S 1.275781 18 O -0.762015 19 O -0.566533 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.484302 2 C -0.023543 3 C 0.219199 4 C -0.426467 5 C 0.472809 6 C -0.527485 11 C -0.130693 13 C -0.015382 17 S 1.275781 18 O -0.762015 19 O -0.566533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4726 Y= 0.3391 Z= 0.0812 Tot= 2.4971 N-N= 3.477637410169D+02 E-N=-6.237551839562D+02 KE=-3.449011567485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.170731 -0.928013 2 O -1.109361 -1.039650 3 O -1.070085 -0.910568 4 O -1.018430 -1.022804 5 O -0.994986 -1.003380 6 O -0.902394 -0.909153 7 O -0.850854 -0.862412 8 O -0.774920 -0.775783 9 O -0.749836 -0.639446 10 O -0.719562 -0.713606 11 O -0.636350 -0.628316 12 O -0.612123 -0.580061 13 O -0.603502 -0.608303 14 O -0.586162 -0.493949 15 O -0.547642 -0.401873 16 O -0.543859 -0.468372 17 O -0.528224 -0.520669 18 O -0.521175 -0.435083 19 O -0.514935 -0.520561 20 O -0.494117 -0.478172 21 O -0.473590 -0.384958 22 O -0.457186 -0.441296 23 O -0.444288 -0.383663 24 O -0.437595 -0.394338 25 O -0.426627 -0.333375 26 O -0.405886 -0.387264 27 O -0.375550 -0.363659 28 O -0.350535 -0.278888 29 O -0.314144 -0.337441 30 V -0.032860 -0.297187 31 V -0.015025 -0.161496 32 V 0.014972 -0.156399 33 V 0.024362 -0.268634 34 V 0.047547 -0.207681 35 V 0.079101 -0.202444 36 V 0.097065 -0.080022 37 V 0.130782 -0.220405 38 V 0.134652 -0.223534 39 V 0.148246 -0.239204 40 V 0.163243 -0.183415 41 V 0.169335 -0.213333 42 V 0.184621 -0.243099 43 V 0.193209 -0.210244 44 V 0.202725 -0.185520 45 V 0.207500 -0.241326 46 V 0.209043 -0.240917 47 V 0.211133 -0.227793 48 V 0.215973 -0.239462 49 V 0.219401 -0.240658 50 V 0.221916 -0.234872 51 V 0.226231 -0.247095 52 V 0.233681 -0.249050 53 V 0.269958 -0.070478 54 V 0.280091 -0.125985 55 V 0.285777 -0.105897 56 V 0.291385 -0.109248 57 V 0.322450 -0.042689 Total kinetic energy from orbitals=-3.449011567485D+01 Exact polarizability: 120.737 11.408 119.328 18.430 3.486 76.849 Approx polarizability: 95.246 15.572 98.093 20.921 3.372 65.973 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -453.5329 -1.0188 -0.5940 -0.1755 0.4550 0.5818 Low frequencies --- 1.7625 57.3987 91.9011 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2492905 41.3763082 34.4283424 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -453.5329 57.3987 91.9011 Red. masses -- 9.1993 3.7855 7.4138 Frc consts -- 1.1149 0.0073 0.0369 IR Inten -- 35.5303 0.1063 6.8366 Atom AN X Y Z X Y Z X Y Z 1 6 -0.35 -0.17 0.37 -0.02 0.01 0.08 -0.03 -0.05 0.01 2 6 -0.01 -0.03 0.04 0.04 0.03 -0.04 0.04 0.01 -0.01 3 6 -0.01 -0.02 0.02 -0.02 0.01 0.06 0.10 -0.02 0.01 4 6 -0.20 0.01 0.32 0.04 0.04 -0.03 0.03 -0.11 0.11 5 6 0.00 0.08 0.01 0.03 0.06 0.01 -0.06 -0.15 0.10 6 6 -0.07 -0.05 -0.04 -0.02 0.04 0.08 -0.10 -0.11 0.06 7 1 -0.28 -0.10 0.24 -0.05 -0.03 0.14 -0.07 -0.03 0.00 8 1 -0.11 0.04 0.14 0.07 0.05 -0.09 0.06 -0.15 0.15 9 1 0.19 -0.05 -0.16 0.06 0.08 -0.02 -0.10 -0.20 0.13 10 1 0.24 0.03 -0.12 -0.06 0.05 0.14 -0.18 -0.14 0.07 11 6 0.01 -0.01 -0.02 -0.14 -0.02 0.25 0.25 0.04 -0.13 12 1 0.05 0.00 -0.08 -0.20 -0.03 0.35 0.33 0.12 -0.24 13 6 0.00 0.02 -0.02 0.16 0.07 -0.27 0.06 0.09 -0.06 14 1 -0.04 0.02 0.03 0.21 0.08 -0.34 0.01 0.12 -0.08 15 1 0.08 0.05 -0.14 0.22 0.09 -0.40 0.11 0.13 -0.07 16 1 -0.01 -0.01 0.01 -0.18 -0.04 0.32 0.32 0.02 -0.13 17 16 0.09 -0.04 -0.11 -0.02 -0.05 -0.04 -0.11 -0.01 0.00 18 8 0.02 0.04 -0.02 -0.01 0.01 -0.08 -0.09 0.41 -0.20 19 8 0.27 0.16 -0.27 0.00 -0.09 0.04 0.06 -0.16 0.13 4 5 6 A A A Frequencies -- 145.8024 175.8571 222.9860 Red. masses -- 6.3132 10.7387 5.6719 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2275 6.3277 16.4989 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.04 0.10 0.00 -0.01 0.04 0.20 0.11 -0.16 2 6 0.06 -0.04 0.05 0.04 0.02 0.03 0.10 0.08 -0.03 3 6 0.04 -0.03 0.05 0.06 0.03 0.00 -0.04 0.09 0.09 4 6 -0.01 -0.01 0.14 0.11 0.02 -0.10 -0.19 0.08 0.29 5 6 0.07 -0.01 0.09 0.20 0.02 -0.14 -0.10 0.05 0.13 6 6 0.13 -0.02 0.05 0.14 0.01 -0.06 0.12 0.06 -0.10 7 1 0.06 -0.05 0.13 -0.10 -0.03 0.11 0.21 0.13 -0.20 8 1 -0.07 -0.01 0.19 0.16 0.02 -0.15 -0.23 0.07 0.35 9 1 0.08 0.00 0.08 0.33 0.04 -0.25 -0.19 0.02 0.21 10 1 0.19 -0.01 0.01 0.19 0.02 -0.09 0.21 0.07 -0.20 11 6 0.15 -0.01 -0.17 0.10 0.05 0.01 -0.05 0.07 0.00 12 1 0.23 -0.01 -0.30 0.08 0.08 0.06 0.06 0.05 -0.19 13 6 0.19 -0.03 -0.18 0.05 0.07 0.01 0.06 0.01 0.06 14 1 0.26 -0.03 -0.25 0.00 0.08 0.02 0.14 0.01 -0.01 15 1 0.24 -0.02 -0.33 0.09 0.10 -0.01 -0.06 -0.06 0.22 16 1 0.16 0.01 -0.23 0.16 0.04 -0.02 -0.18 0.07 0.11 17 16 -0.14 0.10 0.02 -0.13 -0.07 -0.12 -0.04 -0.11 -0.05 18 8 -0.09 -0.22 -0.04 -0.34 0.12 0.55 -0.06 -0.06 -0.05 19 8 -0.23 0.17 -0.06 0.03 -0.16 -0.14 0.06 -0.16 -0.08 7 8 9 A A A Frequencies -- 261.7460 307.3491 329.2997 Red. masses -- 4.4658 12.7365 2.6948 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1913 57.4880 7.5322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 0.01 -0.05 -0.05 0.02 -0.04 0.04 0.01 2 6 -0.10 0.00 0.07 0.03 -0.01 -0.03 -0.06 0.03 -0.01 3 6 -0.10 0.00 0.07 0.00 0.00 -0.01 -0.06 0.04 -0.01 4 6 -0.07 0.03 0.03 -0.01 0.00 -0.01 -0.04 0.00 -0.02 5 6 0.19 0.01 -0.17 0.06 -0.03 -0.09 0.02 0.01 -0.05 6 6 0.19 0.01 -0.17 -0.01 -0.04 -0.03 0.00 0.01 -0.04 7 1 -0.18 0.00 0.06 -0.05 -0.03 -0.02 -0.06 0.03 0.01 8 1 -0.15 0.04 0.09 -0.06 -0.01 0.08 -0.05 0.00 -0.01 9 1 0.37 0.01 -0.33 0.17 -0.05 -0.19 0.07 0.02 -0.10 10 1 0.36 0.02 -0.34 0.05 -0.04 -0.07 0.04 0.01 -0.08 11 6 -0.06 0.00 -0.11 -0.06 -0.04 -0.05 0.14 0.17 0.10 12 1 -0.03 -0.05 -0.17 -0.04 -0.10 -0.10 0.15 0.43 0.15 13 6 -0.04 0.10 -0.08 -0.04 0.16 0.05 -0.01 -0.24 -0.05 14 1 -0.05 0.15 -0.18 -0.20 0.23 0.03 0.22 -0.37 0.03 15 1 0.02 0.15 -0.10 0.06 0.27 0.15 -0.18 -0.42 -0.17 16 1 -0.06 0.05 -0.23 -0.15 -0.01 -0.03 0.37 0.05 0.19 17 16 0.01 -0.08 0.14 -0.18 0.30 -0.02 -0.03 0.01 0.04 18 8 0.05 0.06 -0.06 -0.05 -0.35 -0.06 0.00 -0.03 -0.02 19 8 -0.03 -0.05 0.11 0.49 -0.25 0.21 0.06 -0.03 0.01 10 11 12 A A A Frequencies -- 340.1378 402.0514 429.1236 Red. masses -- 11.7556 2.5724 3.0363 Frc consts -- 0.8013 0.2450 0.3294 IR Inten -- 81.9554 0.1841 7.8632 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 -0.03 -0.03 0.05 -0.02 0.04 0.05 -0.03 2 6 -0.16 0.01 0.14 0.07 0.12 0.03 -0.12 -0.03 0.20 3 6 -0.15 -0.03 0.21 0.03 0.12 0.08 -0.11 -0.04 0.19 4 6 -0.13 -0.06 0.14 0.05 0.00 0.05 0.07 -0.01 -0.09 5 6 0.03 -0.09 -0.01 0.08 -0.08 -0.10 -0.05 0.01 0.06 6 6 -0.02 -0.07 0.01 -0.14 -0.06 0.03 -0.03 0.03 0.03 7 1 0.02 0.11 -0.10 -0.10 0.09 -0.06 0.13 0.10 -0.13 8 1 -0.12 -0.09 0.16 0.14 -0.05 0.08 0.16 -0.01 -0.21 9 1 0.17 -0.11 -0.13 0.25 -0.17 -0.25 -0.12 0.02 0.12 10 1 -0.04 -0.10 -0.07 -0.36 -0.11 0.13 -0.05 0.01 0.02 11 6 0.03 0.03 -0.06 -0.12 0.01 -0.08 0.02 -0.01 -0.06 12 1 0.09 0.06 -0.15 -0.08 -0.24 -0.20 -0.12 -0.07 0.17 13 6 -0.02 -0.05 -0.10 0.10 -0.09 0.04 0.00 0.02 -0.05 14 1 0.19 -0.04 -0.33 0.32 -0.19 0.06 0.22 0.11 -0.46 15 1 -0.12 -0.13 -0.08 -0.10 -0.27 0.02 -0.09 -0.02 0.13 16 1 0.13 0.04 -0.19 -0.35 0.13 -0.16 0.27 0.08 -0.50 17 16 0.18 0.09 -0.37 -0.01 -0.01 0.02 0.00 0.00 0.01 18 8 0.04 -0.01 0.14 0.00 0.00 0.00 0.02 0.00 -0.01 19 8 -0.13 0.00 0.42 0.00 0.00 -0.03 0.10 -0.03 -0.15 13 14 15 A A A Frequencies -- 454.9140 492.4366 550.1948 Red. masses -- 2.7987 3.6321 3.5550 Frc consts -- 0.3412 0.5189 0.6341 IR Inten -- 7.3063 3.6356 2.4790 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.06 -0.12 0.14 -0.01 0.09 0.18 0.11 2 6 -0.03 -0.05 -0.13 -0.12 0.09 -0.05 -0.09 0.06 -0.03 3 6 -0.03 -0.13 0.06 0.18 -0.05 0.01 -0.08 0.04 -0.04 4 6 -0.03 0.03 0.09 0.17 0.01 0.08 -0.05 -0.20 -0.06 5 6 0.17 0.06 -0.02 0.04 0.01 0.15 0.11 -0.11 0.12 6 6 -0.13 0.12 0.10 0.02 0.14 -0.12 0.10 -0.07 0.14 7 1 0.16 -0.03 0.00 -0.14 0.10 0.03 0.12 0.18 0.07 8 1 -0.10 0.09 0.01 0.14 0.03 0.06 -0.04 -0.19 -0.08 9 1 0.41 0.01 -0.24 -0.12 -0.12 0.29 0.14 0.05 0.08 10 1 -0.40 0.08 0.29 0.13 0.08 -0.35 0.00 -0.15 0.02 11 6 0.08 -0.08 0.01 0.02 -0.16 0.00 -0.07 0.06 -0.03 12 1 0.23 0.05 -0.19 -0.05 -0.41 0.03 0.11 0.11 -0.33 13 6 -0.10 0.01 -0.03 -0.11 -0.08 -0.07 -0.10 0.03 -0.04 14 1 -0.10 0.09 -0.22 0.02 -0.22 0.12 -0.27 -0.06 0.32 15 1 -0.17 0.02 0.27 -0.20 -0.21 -0.30 0.07 0.09 -0.40 16 1 0.07 -0.15 0.20 -0.16 -0.05 -0.11 -0.26 0.01 0.26 17 16 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 -0.01 18 8 0.00 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 0.00 19 8 0.01 0.00 -0.04 0.02 -0.02 0.03 0.04 -0.02 -0.10 16 17 18 A A A Frequencies -- 599.2443 604.6228 721.5827 Red. masses -- 1.1494 1.4049 3.4746 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5008 4.0215 4.1207 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 0.01 -0.03 -0.06 0.05 0.05 -0.01 2 6 -0.01 -0.01 0.00 -0.02 -0.04 0.09 -0.16 -0.05 0.26 3 6 0.02 0.00 -0.04 -0.02 -0.02 0.08 0.18 0.03 -0.26 4 6 -0.04 0.00 0.06 0.02 0.06 0.00 -0.03 0.05 0.06 5 6 0.04 -0.01 -0.02 -0.04 0.03 -0.04 0.00 0.00 -0.07 6 6 -0.03 0.00 0.02 -0.05 0.03 -0.03 -0.03 -0.04 0.05 7 1 0.08 0.03 -0.06 0.10 0.02 -0.16 0.25 0.17 -0.26 8 1 -0.12 0.00 0.14 0.08 0.06 -0.08 -0.23 0.03 0.33 9 1 0.09 -0.02 -0.07 -0.01 -0.02 -0.06 0.04 0.00 -0.10 10 1 -0.11 -0.02 0.07 -0.03 0.05 0.01 -0.06 -0.04 0.08 11 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.00 -0.03 0.03 12 1 -0.31 -0.08 0.51 0.22 0.04 -0.30 0.04 -0.01 -0.02 13 6 -0.01 0.00 0.00 0.03 -0.01 0.00 -0.01 0.01 -0.04 14 1 -0.18 -0.06 0.30 -0.22 -0.11 0.47 0.21 0.08 -0.41 15 1 0.16 0.08 -0.30 0.32 0.12 -0.54 -0.07 -0.03 0.03 16 1 0.30 0.08 -0.45 -0.12 -0.06 0.24 -0.21 -0.10 0.39 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 -0.01 0.00 0.00 19 8 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.02 19 20 21 A A A Frequencies -- 783.7272 824.2755 840.9483 Red. masses -- 1.3368 5.2220 3.0404 Frc consts -- 0.4838 2.0904 1.2668 IR Inten -- 115.6946 0.1223 1.2013 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.01 0.09 0.10 0.14 -0.04 0.18 0.03 2 6 0.01 -0.01 -0.02 -0.04 0.08 -0.15 0.09 0.11 0.05 3 6 0.01 0.01 -0.02 0.04 -0.04 0.15 -0.02 -0.15 -0.03 4 6 0.00 -0.02 0.01 0.06 0.21 0.02 -0.12 -0.06 -0.09 5 6 -0.03 0.01 0.04 -0.19 0.01 -0.24 -0.06 0.02 -0.04 6 6 -0.06 -0.02 0.03 0.11 -0.27 0.13 -0.05 0.02 0.01 7 1 0.40 0.14 -0.34 0.16 0.19 -0.04 -0.21 0.22 0.02 8 1 0.31 -0.01 -0.36 0.03 0.12 0.25 -0.31 0.02 -0.04 9 1 0.32 -0.04 -0.28 -0.27 0.14 -0.14 0.07 0.14 -0.16 10 1 0.41 0.04 -0.31 0.25 -0.16 0.19 0.14 -0.01 -0.29 11 6 0.00 0.01 0.00 0.09 -0.08 0.04 0.04 -0.18 -0.01 12 1 -0.04 -0.01 0.05 0.11 -0.30 -0.06 0.06 0.08 0.05 13 6 0.00 0.00 -0.01 -0.14 0.02 -0.06 0.13 0.07 0.09 14 1 -0.01 0.01 -0.02 -0.08 -0.07 0.06 0.40 -0.10 0.21 15 1 -0.02 0.00 0.06 -0.29 -0.12 -0.08 -0.01 -0.10 -0.02 16 1 -0.01 0.02 -0.02 -0.02 0.02 -0.13 0.33 -0.33 0.12 17 16 -0.01 -0.04 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 18 8 -0.05 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.00 19 8 0.03 0.07 0.06 0.00 -0.01 -0.02 -0.01 -0.01 0.00 22 23 24 A A A Frequencies -- 863.5414 920.2030 945.9438 Red. masses -- 2.6208 1.4089 1.5571 Frc consts -- 1.1514 0.7029 0.8209 IR Inten -- 4.6646 4.4356 7.6761 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.01 -0.03 0.00 0.02 0.01 0.14 0.02 2 6 0.00 -0.02 -0.02 0.02 -0.01 -0.02 0.01 -0.04 0.01 3 6 0.02 0.03 0.00 -0.03 0.01 0.03 0.00 0.00 -0.01 4 6 0.02 0.02 0.02 0.06 -0.01 -0.07 0.03 0.04 0.03 5 6 -0.05 -0.01 0.04 0.08 -0.01 -0.04 -0.02 -0.02 -0.03 6 6 -0.09 0.02 0.08 -0.08 0.03 0.04 -0.02 -0.02 -0.01 7 1 -0.04 -0.12 0.12 0.25 0.07 -0.19 -0.28 0.07 0.20 8 1 -0.05 -0.01 0.17 -0.47 -0.01 0.55 0.16 0.01 -0.05 9 1 0.34 -0.07 -0.31 -0.27 0.01 0.27 -0.03 -0.10 -0.02 10 1 0.62 0.09 -0.44 0.28 0.05 -0.26 -0.05 -0.09 -0.17 11 6 0.00 0.03 0.01 -0.01 0.02 0.01 -0.02 -0.01 -0.02 12 1 -0.02 -0.04 0.02 0.04 0.00 -0.08 -0.02 0.15 0.02 13 6 -0.01 -0.02 -0.01 0.02 -0.02 0.00 0.04 -0.13 -0.01 14 1 -0.07 0.02 -0.05 -0.09 0.03 -0.01 -0.48 0.20 -0.21 15 1 0.02 0.02 0.05 0.09 0.06 0.08 0.44 0.33 0.29 16 1 -0.05 0.06 -0.04 -0.03 0.05 -0.05 0.10 -0.08 0.06 17 16 0.01 0.08 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 18 8 0.14 0.03 0.04 -0.03 0.00 -0.01 -0.01 0.00 0.00 19 8 -0.11 -0.18 -0.10 0.02 0.04 0.01 0.01 0.01 0.00 25 26 27 A A A Frequencies -- 950.0932 981.8027 988.0880 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9003 IR Inten -- 3.4857 13.3574 44.1796 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.08 -0.02 -0.05 0.09 0.00 -0.06 2 6 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.02 3 6 -0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 4 6 0.09 0.07 0.07 0.09 0.01 -0.04 -0.05 0.00 0.04 5 6 0.05 -0.02 -0.01 -0.09 -0.01 0.07 0.08 -0.01 -0.08 6 6 -0.01 -0.03 0.02 0.00 0.00 0.01 -0.09 -0.01 0.07 7 1 0.14 0.03 -0.12 -0.35 -0.21 0.41 -0.37 -0.20 0.41 8 1 0.19 0.03 0.00 -0.20 -0.04 0.41 0.20 0.01 -0.28 9 1 -0.16 -0.15 0.19 0.39 -0.10 -0.36 -0.35 0.03 0.31 10 1 0.05 -0.03 -0.03 0.09 0.03 0.00 0.36 0.04 -0.25 11 6 -0.12 -0.04 -0.08 -0.04 -0.01 -0.01 0.02 0.01 0.00 12 1 -0.07 0.65 0.07 0.03 0.20 -0.06 -0.03 -0.09 0.05 13 6 -0.02 0.04 0.00 -0.03 0.03 0.00 -0.02 0.03 0.00 14 1 0.12 -0.06 0.07 0.08 -0.03 0.01 0.12 -0.04 0.01 15 1 -0.14 -0.10 -0.06 -0.08 -0.06 -0.15 -0.09 -0.07 -0.14 16 1 0.42 -0.31 0.19 0.12 -0.06 0.01 -0.10 0.03 0.04 17 16 0.00 0.01 0.00 0.01 -0.03 0.00 0.01 0.00 0.00 18 8 0.02 0.00 0.01 -0.07 -0.01 -0.02 -0.03 -0.01 -0.01 19 8 -0.01 -0.02 -0.01 0.05 0.07 0.01 0.02 0.03 0.00 28 29 30 A A A Frequencies -- 1026.0038 1039.1605 1137.3043 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1794 115.9118 13.2723 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.05 0.05 2 6 -0.01 -0.01 0.02 0.02 0.01 -0.05 0.00 -0.02 0.00 3 6 0.03 0.01 -0.05 0.01 0.00 -0.01 0.03 0.03 0.02 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.04 -0.07 0.00 5 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 -0.04 -0.10 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.13 -0.03 7 1 -0.03 0.00 0.01 0.06 0.01 -0.03 0.48 -0.25 0.33 8 1 0.06 0.00 -0.08 0.02 0.00 -0.03 0.42 -0.39 0.29 9 1 -0.03 0.01 0.03 -0.01 0.00 0.01 -0.10 -0.14 -0.06 10 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.07 0.22 0.16 11 6 -0.08 -0.02 0.14 -0.02 -0.01 0.04 -0.01 -0.02 -0.01 12 1 0.34 0.08 -0.55 0.11 0.03 -0.17 -0.01 0.02 0.01 13 6 0.02 0.01 -0.05 -0.07 -0.03 0.14 0.00 0.01 0.00 14 1 -0.09 -0.04 0.18 0.30 0.13 -0.58 0.04 -0.02 0.02 15 1 -0.10 -0.04 0.18 0.30 0.13 -0.57 0.00 0.00 0.01 16 1 0.33 0.11 -0.56 0.11 0.03 -0.18 0.07 -0.06 0.03 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 31 32 33 A A A Frequencies -- 1146.7194 1160.5577 1182.5722 Red. masses -- 1.4848 11.1861 1.0784 Frc consts -- 1.1503 8.8769 0.8885 IR Inten -- 40.9017 200.9483 2.6815 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 -0.08 0.00 0.05 -0.02 -0.01 -0.02 2 6 -0.02 0.10 0.00 0.02 -0.04 -0.02 0.00 -0.03 0.00 3 6 0.07 0.03 0.05 -0.02 -0.01 -0.01 0.04 0.03 0.03 4 6 -0.04 -0.06 -0.01 0.00 0.05 0.02 -0.02 0.02 -0.01 5 6 0.01 0.01 0.00 0.00 -0.03 0.01 0.00 0.00 0.01 6 6 0.01 0.00 0.03 0.03 0.01 0.00 0.00 -0.02 0.01 7 1 -0.30 0.16 -0.28 0.33 -0.07 0.01 0.15 -0.14 0.11 8 1 0.15 -0.18 0.12 -0.08 0.17 -0.26 0.15 -0.10 0.13 9 1 0.01 0.49 0.00 0.01 -0.23 -0.01 0.05 0.70 -0.01 10 1 0.33 0.28 0.39 -0.23 -0.21 -0.28 -0.31 -0.32 -0.43 11 6 -0.02 -0.04 -0.02 0.00 0.02 0.01 -0.01 -0.01 -0.01 12 1 0.00 0.09 0.01 0.00 -0.01 0.00 0.00 0.05 0.01 13 6 -0.01 -0.05 -0.02 0.01 0.02 0.01 -0.01 0.00 0.00 14 1 -0.20 0.07 -0.09 0.10 -0.04 0.04 0.01 -0.01 0.01 15 1 0.08 0.06 0.04 -0.01 -0.01 0.03 -0.03 -0.02 -0.02 16 1 0.16 -0.13 0.07 -0.05 0.06 -0.05 0.05 -0.03 0.02 17 16 0.02 0.01 0.01 0.33 0.14 0.11 0.00 0.00 0.00 18 8 -0.04 0.00 -0.01 -0.53 -0.05 -0.16 0.00 0.00 0.00 19 8 0.00 -0.01 -0.01 -0.11 -0.21 -0.08 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5169 1305.5631 1328.9149 Red. masses -- 1.3882 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3015 15.3400 17.5479 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 -0.05 0.08 -0.03 0.01 0.02 0.03 2 6 0.03 -0.12 -0.02 -0.01 -0.06 -0.01 0.04 -0.07 0.01 3 6 -0.08 -0.04 -0.05 -0.02 -0.04 -0.02 0.07 0.01 0.04 4 6 0.02 0.02 0.01 0.07 -0.01 0.05 -0.02 -0.04 0.00 5 6 0.01 0.02 0.00 -0.01 -0.05 0.00 -0.02 -0.01 -0.03 6 6 0.00 0.02 0.01 -0.02 -0.04 -0.04 0.00 0.04 -0.01 7 1 -0.43 0.35 -0.32 0.11 -0.07 0.12 -0.10 0.11 -0.07 8 1 0.47 -0.33 0.39 -0.11 0.12 -0.10 -0.12 0.05 -0.10 9 1 0.01 0.05 0.00 0.02 0.43 -0.02 -0.03 -0.01 -0.03 10 1 -0.02 0.01 -0.02 0.21 0.21 0.32 -0.03 0.01 -0.03 11 6 0.02 0.03 0.02 0.01 0.00 0.01 0.00 -0.03 0.00 12 1 0.00 -0.10 -0.02 0.00 0.34 0.06 0.02 0.50 0.10 13 6 0.00 0.04 0.01 0.00 0.01 0.00 0.02 0.01 0.02 14 1 0.14 -0.05 0.05 0.32 -0.18 0.13 -0.36 0.22 -0.14 15 1 -0.07 -0.06 -0.05 0.18 0.19 0.13 -0.33 -0.35 -0.25 16 1 -0.11 0.09 -0.05 -0.33 0.20 -0.17 -0.32 0.18 -0.17 17 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.2665 1371.2721 1435.2464 Red. masses -- 1.3859 2.4110 4.2107 Frc consts -- 1.4756 2.6711 5.1104 IR Inten -- 5.1554 31.9718 6.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 0.01 -0.01 -0.05 -0.04 0.16 -0.13 0.15 2 6 -0.04 0.06 -0.01 -0.02 0.22 0.04 -0.03 0.13 0.01 3 6 0.06 -0.01 0.03 -0.15 -0.13 -0.11 -0.11 -0.06 -0.07 4 6 -0.06 0.00 -0.04 0.03 0.06 0.01 0.19 -0.13 0.17 5 6 0.00 0.04 -0.01 0.03 0.02 0.04 -0.13 -0.12 -0.16 6 6 0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 7 1 -0.12 0.06 -0.11 0.28 -0.24 0.18 -0.19 0.21 -0.19 8 1 0.09 -0.10 0.07 0.33 -0.18 0.24 -0.26 0.19 -0.27 9 1 -0.02 -0.29 0.00 0.03 0.03 0.03 -0.08 0.44 -0.14 10 1 -0.15 -0.15 -0.22 0.02 -0.04 0.01 -0.24 -0.04 -0.32 11 6 0.02 -0.06 0.00 0.06 -0.05 0.03 -0.01 0.03 0.00 12 1 0.03 0.45 0.10 0.04 0.18 0.05 -0.03 -0.12 -0.04 13 6 -0.05 -0.02 -0.03 0.07 -0.03 0.03 -0.01 -0.01 -0.01 14 1 0.31 -0.21 0.12 -0.36 0.24 -0.13 0.00 0.00 0.00 15 1 0.27 0.31 0.21 -0.08 -0.14 -0.07 0.05 0.08 0.05 16 1 -0.32 0.15 -0.17 -0.39 0.19 -0.20 0.01 0.00 0.01 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 40 41 42 A A A Frequencies -- 1499.9653 1604.8780 1763.8529 Red. masses -- 10.2206 8.7241 9.9427 Frc consts -- 13.5484 13.2391 18.2255 IR Inten -- 258.6870 48.8441 7.7276 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.02 0.22 0.26 -0.06 0.29 0.00 -0.02 0.00 2 6 -0.03 0.01 0.00 0.01 0.04 0.01 -0.27 -0.10 -0.16 3 6 0.00 0.04 0.03 0.03 0.03 0.02 -0.27 0.57 -0.07 4 6 0.11 -0.29 0.03 -0.18 0.34 -0.19 0.05 -0.02 0.04 5 6 0.04 0.52 0.01 0.11 -0.39 0.17 0.01 -0.02 0.00 6 6 -0.29 -0.28 -0.39 -0.23 0.04 -0.31 0.02 0.01 0.02 7 1 0.12 0.01 0.23 -0.04 0.18 0.02 -0.06 0.00 -0.04 8 1 -0.02 -0.20 0.17 0.12 0.08 0.08 -0.09 0.08 -0.06 9 1 -0.06 0.09 0.05 0.12 0.30 0.09 0.00 0.01 0.03 10 1 -0.10 0.01 0.01 0.09 0.28 0.18 0.00 -0.01 0.01 11 6 -0.02 -0.01 -0.02 0.04 -0.06 0.01 0.23 -0.43 0.06 12 1 -0.01 0.05 -0.02 0.05 0.03 0.03 0.22 -0.01 0.13 13 6 -0.03 0.00 -0.02 -0.06 0.00 -0.03 0.21 0.03 0.11 14 1 0.00 -0.02 0.01 0.00 -0.03 -0.01 0.08 0.09 0.05 15 1 0.02 0.04 0.02 -0.02 0.05 0.02 0.07 -0.10 0.02 16 1 0.02 -0.03 0.03 -0.03 -0.02 -0.02 -0.08 -0.23 -0.09 17 16 0.01 0.03 0.02 0.01 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 -0.08 -0.08 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 43 44 45 A A A Frequencies -- 1768.1994 2723.4178 2729.5736 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0619 4.7830 4.8046 IR Inten -- 7.0237 37.1429 41.5625 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.54 0.04 0.30 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.19 0.23 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 -0.04 0.02 0.00 0.00 0.00 0.01 0.01 0.00 5 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.09 -0.05 0.03 0.03 0.13 0.09 0.00 -0.01 0.00 8 1 -0.05 0.00 -0.03 0.01 0.02 0.01 -0.06 -0.14 -0.05 9 1 0.00 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 0.05 10 1 0.00 0.01 -0.01 0.01 -0.02 0.01 0.00 0.01 0.00 11 6 0.12 -0.21 0.04 0.01 0.00 0.00 -0.06 -0.04 -0.05 12 1 0.11 -0.01 0.07 -0.06 0.01 -0.04 0.61 -0.12 0.35 13 6 -0.44 -0.05 -0.23 -0.02 0.08 0.01 0.00 0.01 0.00 14 1 -0.07 -0.24 -0.09 -0.26 -0.56 -0.26 -0.03 -0.06 -0.03 15 1 -0.16 0.22 -0.04 0.48 -0.51 0.13 0.05 -0.05 0.01 16 1 -0.08 -0.10 -0.07 -0.02 -0.06 -0.02 0.19 0.60 0.23 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1629 2739.2807 2750.0835 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5942 34.8174 135.0705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.01 0.03 0.01 -0.03 -0.06 -0.02 5 6 0.00 0.00 0.01 -0.04 0.00 -0.05 -0.02 -0.01 -0.03 6 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.18 0.79 0.51 0.03 0.14 0.09 -0.01 -0.05 -0.03 8 1 0.06 0.13 0.05 -0.18 -0.40 -0.15 0.33 0.73 0.28 9 1 -0.06 0.00 -0.06 0.57 -0.01 0.64 0.31 -0.01 0.35 10 1 0.06 -0.14 0.06 -0.04 0.08 -0.03 -0.07 0.18 -0.07 11 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 -0.01 12 1 0.03 -0.01 0.02 -0.08 0.02 -0.05 0.10 -0.02 0.06 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 15 1 -0.09 0.10 -0.02 -0.01 0.01 0.00 0.01 -0.01 0.00 16 1 0.01 0.03 0.01 -0.02 -0.08 -0.03 0.00 0.02 0.01 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 -- 2769.2447 2780.2979 2790.1354 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5097 217.5053 151.8428 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.12 0.08 0.01 0.04 0.02 -0.01 -0.03 -0.02 8 1 -0.04 -0.09 -0.03 0.00 0.00 0.00 0.02 0.05 0.02 9 1 -0.13 0.00 -0.15 -0.01 0.00 -0.01 0.03 0.00 0.03 10 1 -0.34 0.82 -0.33 -0.04 0.09 -0.04 0.02 -0.06 0.02 11 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.03 -0.05 0.01 12 1 -0.03 0.00 -0.02 -0.23 0.03 -0.14 -0.53 0.06 -0.32 13 6 0.01 0.00 0.00 -0.05 -0.01 -0.03 0.02 0.00 0.01 14 1 -0.03 -0.09 -0.04 0.22 0.58 0.24 -0.10 -0.25 -0.11 15 1 -0.06 0.08 -0.02 0.39 -0.46 0.10 -0.17 0.20 -0.04 16 1 0.01 0.02 0.01 0.10 0.26 0.11 0.22 0.58 0.25 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 -- 1157.760231915.370092100.93356 X 0.99861 -0.02361 0.04719 Y 0.02259 0.99950 0.02199 Z -0.04768 -0.02089 0.99864 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07481 0.04522 0.04123 Rotational constants (GHZ): 1.55882 0.94224 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.1 (Joules/Mol) 82.43263 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.78 253.02 320.83 (Kelvin) 376.59 442.21 473.79 489.38 578.46 617.41 654.52 708.51 791.61 862.18 869.92 1038.20 1127.61 1185.95 1209.94 1242.44 1323.97 1361.00 1366.97 1412.59 1421.64 1476.19 1495.12 1636.33 1649.87 1669.78 1701.46 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.11 2309.06 2537.79 2544.04 3918.39 3927.24 3936.72 3941.21 3956.75 3984.32 4000.22 4014.38 Zero-point correction= 0.131365 (Hartree/Particle) Thermal correction to Energy= 0.141589 Thermal correction to Enthalpy= 0.142533 Thermal correction to Gibbs Free Energy= 0.095630 Sum of electronic and zero-point Energies= 0.137805 Sum of electronic and thermal Energies= 0.148030 Sum of electronic and thermal Enthalpies= 0.148974 Sum of electronic and thermal Free Energies= 0.102070 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.849 38.738 98.718 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.923 Vibrational 87.071 32.776 27.530 Vibration 1 0.596 1.975 4.545 Vibration 2 0.602 1.955 3.619 Vibration 3 0.617 1.907 2.726 Vibration 4 0.628 1.872 2.372 Vibration 5 0.649 1.806 1.935 Vibration 6 0.669 1.743 1.650 Vibration 7 0.697 1.660 1.377 Vibration 8 0.712 1.617 1.264 Vibration 9 0.720 1.595 1.212 Vibration 10 0.768 1.466 0.955 Vibration 11 0.790 1.407 0.862 Vibration 12 0.813 1.350 0.781 Vibration 13 0.848 1.267 0.677 Vibration 14 0.905 1.139 0.544 Vibration 15 0.957 1.033 0.451 Vibration 16 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.103172D-43 -43.986440 -101.282521 Total V=0 0.273541D+17 16.437023 37.847644 Vib (Bot) 0.155976D-57 -57.806942 -133.105403 Vib (Bot) 1 0.359875D+01 0.556152 1.280588 Vib (Bot) 2 0.223650D+01 0.349568 0.804910 Vib (Bot) 3 0.139237D+01 0.143756 0.331010 Vib (Bot) 4 0.114374D+01 0.058327 0.134304 Vib (Bot) 5 0.885951D+00 -0.052590 -0.121093 Vib (Bot) 6 0.741423D+00 -0.129934 -0.299184 Vib (Bot) 7 0.616182D+00 -0.210291 -0.484214 Vib (Bot) 8 0.567649D+00 -0.245920 -0.566252 Vib (Bot) 9 0.545864D+00 -0.262916 -0.605386 Vib (Bot) 10 0.442651D+00 -0.353939 -0.814974 Vib (Bot) 11 0.406311D+00 -0.391141 -0.900635 Vib (Bot) 12 0.375459D+00 -0.425437 -0.979606 Vib (Bot) 13 0.335989D+00 -0.473676 -1.090678 Vib (Bot) 14 0.285178D+00 -0.544885 -1.254643 Vib (Bot) 15 0.249374D+00 -0.603149 -1.388802 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403284 Vib (V=0) 0.413543D+03 2.616521 6.024761 Vib (V=0) 1 0.413332D+01 0.616299 1.419082 Vib (V=0) 2 0.279171D+01 0.445870 1.026653 Vib (V=0) 3 0.197943D+01 0.296540 0.682808 Vib (V=0) 4 0.174826D+01 0.242605 0.558618 Vib (V=0) 5 0.151731D+01 0.181073 0.416936 Vib (V=0) 6 0.139426D+01 0.144345 0.332367 Vib (V=0) 7 0.129352D+01 0.111774 0.257370 Vib (V=0) 8 0.125646D+01 0.099147 0.228295 Vib (V=0) 9 0.124025D+01 0.093509 0.215311 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114427D+01 0.058530 0.134770 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110240D+01 0.042340 0.097492 Vib (V=0) 14 0.107561D+01 0.031655 0.072887 Vib (V=0) 15 0.105874D+01 0.024788 0.057077 Vib (V=0) 16 0.105715D+01 0.024135 0.055573 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.772660D+06 5.887988 13.557594 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000743 0.000002465 0.000001632 2 6 -0.000003435 0.000000419 -0.000000630 3 6 0.000001705 -0.000000657 0.000000224 4 6 -0.000000677 -0.000000784 -0.000000884 5 6 -0.000000236 -0.000000738 -0.000001064 6 6 0.000001952 -0.000000328 -0.000000671 7 1 -0.000001088 -0.000001043 -0.000000396 8 1 0.000000164 -0.000000384 -0.000000704 9 1 0.000001003 -0.000000273 -0.000001014 10 1 -0.000001228 0.000000286 0.000001540 11 6 0.000000100 0.000000332 -0.000000108 12 1 0.000000097 0.000000014 -0.000000153 13 6 0.000000296 -0.000000076 -0.000000038 14 1 0.000000093 0.000000077 -0.000000087 15 1 -0.000000145 -0.000000081 0.000000243 16 1 -0.000000090 -0.000000092 0.000000116 17 16 -0.000000873 0.000001156 0.000002614 18 8 -0.000001683 0.000000116 -0.000000150 19 8 0.000003302 -0.000000411 -0.000000469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003435 RMS 0.000001073 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010294 RMS 0.000001655 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06424 0.00216 0.01086 0.01140 0.01203 Eigenvalues --- 0.01717 0.01860 0.01936 0.01946 0.02074 Eigenvalues --- 0.02517 0.02944 0.04199 0.04422 0.04655 Eigenvalues --- 0.06075 0.07775 0.07989 0.08516 0.08589 Eigenvalues --- 0.09248 0.10117 0.10408 0.10656 0.10774 Eigenvalues --- 0.10868 0.14120 0.14727 0.14866 0.16119 Eigenvalues --- 0.18470 0.22898 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27649 0.27936 0.28115 Eigenvalues --- 0.28712 0.36840 0.37730 0.39065 0.45015 Eigenvalues --- 0.49933 0.53987 0.61818 0.75672 0.76880 Eigenvalues --- 0.83744 Eigenvectors required to have negative eigenvalues: R4 R19 D32 D24 D33 1 -0.77731 0.21987 0.18901 -0.18259 0.16065 R11 R9 D7 R2 D1 1 -0.15880 0.15196 -0.14973 0.14621 0.14245 Angle between quadratic step and forces= 71.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R2 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R3 2.06270 0.00000 0.00000 0.00001 0.00001 2.06271 R4 3.67300 0.00000 0.00000 0.00005 0.00005 3.67305 R5 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R6 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R7 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R8 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R9 2.62299 0.00000 0.00000 0.00000 0.00000 2.62300 R10 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R11 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R12 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R13 2.05119 0.00000 0.00000 0.00000 0.00000 2.05119 R14 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R15 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R16 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R17 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R18 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 R19 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 A1 2.08769 0.00000 0.00000 0.00001 0.00001 2.08770 A2 2.04570 0.00000 0.00000 -0.00001 -0.00001 2.04569 A3 1.58671 0.00000 0.00000 0.00002 0.00002 1.58672 A4 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A5 1.70027 0.00000 0.00000 -0.00002 -0.00002 1.70025 A6 1.66689 0.00000 0.00000 0.00002 0.00002 1.66690 A7 2.01238 0.00000 0.00000 -0.00001 -0.00001 2.01237 A8 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A9 2.16490 0.00000 0.00000 0.00000 0.00000 2.16491 A10 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A11 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A12 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A13 2.09837 0.00000 0.00000 0.00000 0.00000 2.09838 A14 2.03310 0.00000 0.00000 0.00000 0.00000 2.03309 A15 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A16 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A17 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A18 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A19 2.06053 0.00000 0.00000 -0.00001 -0.00001 2.06052 A20 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A21 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A22 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A23 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A24 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A25 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A26 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A27 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A28 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08079 -0.00001 0.00000 -0.00001 -0.00001 2.08077 D1 0.53470 0.00000 0.00000 -0.00001 -0.00001 0.53469 D2 -2.58966 0.00000 0.00000 -0.00001 -0.00001 -2.58967 D3 -2.88147 0.00000 0.00000 -0.00002 -0.00002 -2.88149 D4 0.27736 0.00000 0.00000 -0.00002 -0.00002 0.27734 D5 -1.19433 0.00000 0.00000 0.00001 0.00001 -1.19432 D6 1.96449 0.00000 0.00000 0.00001 0.00001 1.96450 D7 -0.51187 0.00000 0.00000 -0.00002 -0.00002 -0.51189 D8 2.78783 0.00000 0.00000 -0.00005 -0.00005 2.78777 D9 2.91555 0.00000 0.00000 -0.00001 -0.00001 2.91553 D10 -0.06794 0.00000 0.00000 -0.00004 -0.00004 -0.06798 D11 1.15152 0.00000 0.00000 -0.00002 -0.00002 1.15151 D12 -1.83196 0.00000 0.00000 -0.00005 -0.00005 -1.83201 D13 1.19690 0.00000 0.00000 -0.00007 -0.00007 1.19683 D14 -0.89806 0.00000 0.00000 -0.00008 -0.00008 -0.89814 D15 -3.03641 0.00000 0.00000 -0.00007 -0.00007 -3.03648 D16 -0.07312 0.00000 0.00000 0.00003 0.00003 -0.07309 D17 3.07355 0.00000 0.00000 0.00002 0.00002 3.07357 D18 3.05058 0.00000 0.00000 0.00003 0.00003 3.05061 D19 -0.08594 0.00000 0.00000 0.00002 0.00002 -0.08592 D20 -0.02708 0.00000 0.00000 -0.00001 -0.00001 -0.02709 D21 3.11140 0.00000 0.00000 -0.00002 -0.00002 3.11138 D22 3.13331 0.00000 0.00000 -0.00001 -0.00001 3.13331 D23 -0.01139 0.00000 0.00000 -0.00001 -0.00001 -0.01140 D24 -0.41273 0.00000 0.00000 -0.00001 -0.00001 -0.41275 D25 3.09142 0.00000 0.00000 -0.00001 -0.00001 3.09140 D26 2.72389 0.00000 0.00000 -0.00001 -0.00001 2.72388 D27 -0.05514 0.00000 0.00000 -0.00001 -0.00001 -0.05515 D28 0.00052 0.00000 0.00000 0.00000 0.00000 0.00051 D29 3.12882 0.00000 0.00000 0.00000 0.00000 3.12882 D30 -3.13569 0.00000 0.00000 -0.00001 -0.00001 -3.13571 D31 -0.00739 0.00000 0.00000 -0.00001 -0.00001 -0.00740 D32 0.46926 0.00000 0.00000 -0.00002 -0.00002 0.46924 D33 -2.80835 0.00000 0.00000 -0.00004 -0.00004 -2.80839 D34 -3.04724 0.00000 0.00000 -0.00002 -0.00002 -3.04726 D35 -0.04167 0.00000 0.00000 -0.00004 -0.00004 -0.04170 D36 0.00402 0.00000 0.00000 0.00004 0.00004 0.00406 D37 2.98913 0.00000 0.00000 0.00007 0.00007 2.98920 D38 -3.00301 0.00000 0.00000 0.00005 0.00005 -3.00296 D39 -0.01790 0.00000 0.00000 0.00008 0.00008 -0.01782 D40 1.85580 0.00000 0.00000 0.00007 0.00007 1.85587 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-5.748499D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3885 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,19) 1.9437 -DE/DX = 0.0 ! ! R5 R(2,3) 1.488 -DE/DX = 0.0 ! ! R6 R(2,13) 1.3399 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4778 -DE/DX = 0.0 ! ! R8 R(3,11) 1.3414 -DE/DX = 0.0 ! ! R9 R(4,5) 1.388 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0917 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4121 -DE/DX = 0.0 ! ! R12 R(5,9) 1.092 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0854 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0793 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0793 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0808 -DE/DX = 0.0 ! ! R17 R(13,15) 1.0812 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4297 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4715 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.6159 -DE/DX = 0.0 ! ! A2 A(2,1,7) 117.2099 -DE/DX = 0.0 ! ! A3 A(2,1,19) 90.9116 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.2132 -DE/DX = 0.0 ! ! A5 A(6,1,19) 97.4184 -DE/DX = 0.0 ! ! A6 A(7,1,19) 95.5056 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3009 -DE/DX = 0.0 ! ! A8 A(1,2,13) 120.6514 -DE/DX = 0.0 ! ! A9 A(3,2,13) 124.0397 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.206 -DE/DX = 0.0 ! ! A11 A(2,3,11) 123.3316 -DE/DX = 0.0 ! ! A12 A(4,3,11) 121.4618 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2279 -DE/DX = 0.0 ! ! A14 A(3,4,8) 116.4878 -DE/DX = 0.0 ! ! A15 A(5,4,8) 119.9022 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.8061 -DE/DX = 0.0 ! ! A17 A(4,5,9) 120.4023 -DE/DX = 0.0 ! ! A18 A(6,5,9) 119.3363 -DE/DX = 0.0 ! ! A19 A(1,6,5) 118.0597 -DE/DX = 0.0 ! ! A20 A(1,6,10) 121.1506 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.1635 -DE/DX = 0.0 ! ! A22 A(3,11,12) 123.6749 -DE/DX = 0.0 ! ! A23 A(3,11,16) 123.4099 -DE/DX = 0.0 ! ! A24 A(12,11,16) 112.9114 -DE/DX = 0.0 ! ! A25 A(2,13,14) 123.4457 -DE/DX = 0.0 ! ! A26 A(2,13,15) 123.5169 -DE/DX = 0.0 ! ! A27 A(14,13,15) 113.0372 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6212 -DE/DX = 0.0 ! ! A29 A(1,19,17) 119.2202 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 30.6363 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) -148.3764 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -165.0958 -DE/DX = 0.0 ! ! D4 D(7,1,2,13) 15.8915 -DE/DX = 0.0 ! ! D5 D(19,1,2,3) -68.4301 -DE/DX = 0.0 ! ! D6 D(19,1,2,13) 112.5572 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -29.3281 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 159.7307 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 167.0484 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -3.8928 -DE/DX = 0.0 ! ! D11 D(19,1,6,5) 65.9775 -DE/DX = 0.0 ! ! D12 D(19,1,6,10) -104.9637 -DE/DX = 0.0 ! ! D13 D(2,1,19,17) 68.5775 -DE/DX = 0.0 ! ! D14 D(6,1,19,17) -51.4549 -DE/DX = 0.0 ! ! D15 D(7,1,19,17) -173.9733 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -4.1894 -DE/DX = 0.0 ! ! D17 D(1,2,3,11) 176.1012 -DE/DX = 0.0 ! ! D18 D(13,2,3,4) 174.7856 -DE/DX = 0.0 ! ! D19 D(13,2,3,11) -4.9238 -DE/DX = 0.0 ! ! D20 D(1,2,13,14) -1.5515 -DE/DX = 0.0 ! ! D21 D(1,2,13,15) 178.2701 -DE/DX = 0.0 ! ! D22 D(3,2,13,14) 179.5257 -DE/DX = 0.0 ! ! D23 D(3,2,13,15) -0.6527 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -23.6479 -DE/DX = 0.0 ! ! D25 D(2,3,4,8) 177.1251 -DE/DX = 0.0 ! ! D26 D(11,3,4,5) 156.0674 -DE/DX = 0.0 ! ! D27 D(11,3,4,8) -3.1596 -DE/DX = 0.0 ! ! D28 D(2,3,11,12) 0.0296 -DE/DX = 0.0 ! ! D29 D(2,3,11,16) 179.2684 -DE/DX = 0.0 ! ! D30 D(4,3,11,12) -179.6621 -DE/DX = 0.0 ! ! D31 D(4,3,11,16) -0.4233 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 26.8864 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -160.9068 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) -174.5941 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -2.3873 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 0.2305 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) 171.2645 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -172.0597 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.0257 -DE/DX = 0.0 ! ! D40 D(18,17,19,1) 106.3297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-263|Freq|RPM6|ZDO|C8H8O2S1|JEF15|05-Dec-201 7|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||ex 3extendoTS||0,1|C,-0.7241696255,-1.5377514991,-0.0405580702|C,-1.56317 3419,-0.3211783917,-0.218709734|C,-1.0225276289,0.9201229717,0.3984719 813|C,0.2191855804,0.7449410224,1.180425239|C,0.5387987797,-0.49519106 44,1.7157240226|C,0.0581708974,-1.6709430319,1.0988310377|H,-0.9486181 411,-2.3962931215,-0.6761526279|H,0.6608225842,1.6499212623,1.60209229 75|H,1.2598599417,-0.575608031,2.5318077762|H,0.4164017391,-2.64276246 15,1.4235159153|C,-1.6068886447,2.1209287389,0.2722695871|H,-2.5157870 702,2.2885563405,-0.2851292098|C,-2.728098082,-0.3852635938,-0.8775715 518|H,-3.1082735482,-1.2908734504,-1.3287200827|H,-3.386143832,0.46221 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EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 05 11:42:18 2017.