Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8376. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 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=1,25=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.56966 1.03715 0. C -1.76507 1.10563 -1.11168 C -0.92213 2.30435 -1.35978 C -1.42156 3.57849 -0.77569 C -2.61906 3.46322 0.07899 C -3.01035 2.25648 0.60022 H 0.57833 1.27278 -2.47492 H -2.98919 0.09564 0.34092 H -1.55795 0.22299 -1.71939 C 0.22348 2.20003 -2.0481 H -3.03149 4.39555 0.46754 H -3.74889 2.2048 1.40262 H 0.88885 3.03171 -2.23141 C -0.83078 4.76497 -0.98695 H 0.0511 4.89416 -1.59586 H -1.1824 5.68942 -0.55494 S -3.8909 3.03289 -1.95211 O -3.16128 1.84011 -2.34096 O -5.24002 3.20433 -1.53281 Add virtual bond connecting atoms O18 and C2 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.374 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4287 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0857 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4863 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.0 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3406 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4757 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3422 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3715 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.091 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.0918 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0807 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0807 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0794 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4513 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4231 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.5542 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5719 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 119.2755 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4885 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4203 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 96.1308 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 116.8495 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 89.8364 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.0043 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.7683 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.5057 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 123.7127 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.647 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.1918 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 121.1579 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3553 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 116.5043 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 120.5771 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.2159 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 118.4911 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.9276 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.3783 calculate D2E/DX2 analytically ! ! A23 A(3,10,13) 123.596 calculate D2E/DX2 analytically ! ! A24 A(7,10,13) 113.0254 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 123.6561 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 123.4206 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.9196 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.8844 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.2161 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 25.0407 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -168.0901 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -68.3939 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -163.8952 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.974 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) 102.6702 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.7798 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 172.3454 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -172.0535 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) 1.0717 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -26.9049 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 151.8169 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.6449 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.6333 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) 70.1173 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) -111.1608 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 52.9927 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) -67.6698 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) 175.3856 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 5.5254 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -175.1237 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -173.1507 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,14) 6.2002 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.7475 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,13) -178.0647 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.6363 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,13) 0.5515 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 17.6201 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,11) -176.5643 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,6) -161.745 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,11) 4.0705 calculate D2E/DX2 analytically ! ! D32 D(3,4,14,15) 0.06 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,16) -179.1851 calculate D2E/DX2 analytically ! ! D34 D(5,4,14,15) 179.3761 calculate D2E/DX2 analytically ! ! D35 D(5,4,14,16) 0.131 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -21.024 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) 166.0205 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 173.7323 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 0.7768 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) -108.1422 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 -2.569659 1.037152 0.000000 2 6 0 -1.765071 1.105631 -1.111676 3 6 0 -0.922125 2.304348 -1.359775 4 6 0 -1.421562 3.578493 -0.775685 5 6 0 -2.619059 3.463221 0.078988 6 6 0 -3.010348 2.256479 0.600215 7 1 0 0.578328 1.272781 -2.474924 8 1 0 -2.989188 0.095638 0.340918 9 1 0 -1.557949 0.222991 -1.719394 10 6 0 0.223481 2.200032 -2.048098 11 1 0 -3.031490 4.395549 0.467542 12 1 0 -3.748885 2.204804 1.402618 13 1 0 0.888846 3.031712 -2.231411 14 6 0 -0.830784 4.764971 -0.986950 15 1 0 0.051103 4.894159 -1.595858 16 1 0 -1.182396 5.689423 -0.554941 17 16 0 -3.890900 3.032888 -1.952107 18 8 0 -3.161282 1.840114 -2.340956 19 8 0 -5.240020 3.204327 -1.532808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.374000 0.000000 3 C 2.483776 1.486282 0.000000 4 C 2.894517 2.519114 1.487966 0.000000 5 C 2.427857 2.775825 2.508508 1.475721 0.000000 6 C 1.428714 2.409510 2.864355 2.482954 1.371500 7 H 4.011308 2.716230 2.135192 3.493319 4.641527 8 H 1.085670 2.151413 3.470375 3.979263 3.397973 9 H 2.154700 1.091455 2.205821 3.488349 3.854766 10 C 3.653577 2.455390 1.340553 2.495066 3.768312 11 H 3.422092 3.862811 3.487353 2.192045 1.091013 12 H 2.172860 3.386056 3.953643 3.471089 2.147584 13 H 4.573699 3.465093 2.137387 2.784976 4.222504 14 C 4.230176 3.778785 2.490383 1.342156 2.455342 15 H 4.928657 4.229168 2.776694 2.138318 3.461569 16 H 4.886316 4.654096 3.489159 2.135873 2.724306 17 S 3.088586 2.989949 3.113720 2.789137 2.434772 18 O 2.544571 2.000000 2.488384 2.915246 2.963884 19 O 3.765232 4.081317 4.414082 3.910736 3.087774 6 7 8 9 10 6 C 0.000000 7 H 4.827291 0.000000 8 H 2.176446 4.694870 0.000000 9 H 3.409563 2.497311 2.511882 0.000000 10 C 4.180239 1.080690 4.522954 2.681460 0.000000 11 H 2.143285 5.607189 4.301983 4.936016 4.663001 12 H 1.091768 5.884622 2.480510 4.298225 5.261859 13 H 4.880861 1.802653 5.502414 3.760037 1.080743 14 C 3.682679 4.049081 5.312684 4.657770 2.969246 15 H 4.599193 3.763655 6.001689 4.942076 2.737253 16 H 4.057203 5.127691 5.946217 5.601685 4.047451 17 S 2.809365 4.831699 3.833860 3.659554 4.198928 18 O 2.974328 3.784772 3.203945 2.360530 3.416420 19 O 3.227947 6.202550 4.270953 4.741395 5.578887 11 12 13 14 15 11 H 0.000000 12 H 2.487647 0.000000 13 H 4.951104 5.949663 0.000000 14 C 2.663668 4.558487 2.740437 0.000000 15 H 3.742808 5.537454 2.138796 1.079437 0.000000 16 H 2.477646 4.749892 3.763512 1.079293 1.799298 17 S 2.906911 3.458334 4.787900 3.646361 4.373858 18 O 3.799310 3.806918 4.223203 3.977354 4.494639 19 O 3.209052 3.440822 6.170968 4.709027 5.554772 16 17 18 19 16 H 0.000000 17 S 4.042925 0.000000 18 O 4.682202 1.451295 0.000000 19 O 4.857596 1.423140 2.614447 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 -0.092986 -1.632743 1.161445 2 6 0 0.711602 -1.564264 0.049769 3 6 0 1.554548 -0.365547 -0.198330 4 6 0 1.055111 0.908598 0.385760 5 6 0 -0.142386 0.793326 1.240433 6 6 0 -0.533675 -0.413416 1.761660 7 1 0 3.055001 -1.397114 -1.313479 8 1 0 -0.512515 -2.574257 1.502363 9 1 0 0.918724 -2.446904 -0.557949 10 6 0 2.700154 -0.469863 -0.886653 11 1 0 -0.554817 1.725654 1.628987 12 1 0 -1.272212 -0.465091 2.564063 13 1 0 3.365519 0.361817 -1.069966 14 6 0 1.645889 2.095076 0.174495 15 1 0 2.527776 2.224264 -0.434413 16 1 0 1.294277 3.019528 0.606504 17 16 0 -1.414227 0.362993 -0.790662 18 8 0 -0.684609 -0.829781 -1.179511 19 8 0 -2.763347 0.534432 -0.371363 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5190126 0.9338906 0.8597474 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 346.8037611379 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.543002217688E-02 A.U. after 20 cycles NFock= 19 Conv=0.63D-08 -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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.67D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.93D-03 Max=9.73D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.21D-03 Max=1.24D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=2.84D-04 Max=3.72D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.35D-05 Max=8.86D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.48D-05 Max=4.14D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=8.63D-06 Max=8.93D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.85D-06 Max=1.79D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=4.80D-07 Max=4.97D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 42 RMS=9.90D-08 Max=9.34D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 17 RMS=2.18D-08 Max=2.36D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.87D-09 Max=4.16D-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 -- -1.17594 -1.11032 -1.07981 -1.01676 -0.99362 Alpha occ. eigenvalues -- -0.90279 -0.84607 -0.77264 -0.74578 -0.71972 Alpha occ. eigenvalues -- -0.63389 -0.60960 -0.60073 -0.58243 -0.54735 Alpha occ. eigenvalues -- -0.54333 -0.52760 -0.52400 -0.51289 -0.49242 Alpha occ. eigenvalues -- -0.47669 -0.45507 -0.44345 -0.43625 -0.42871 Alpha occ. eigenvalues -- -0.40361 -0.37706 -0.34978 -0.31565 Alpha virt. eigenvalues -- -0.03090 -0.01596 0.01448 0.02765 0.04639 Alpha virt. eigenvalues -- 0.08310 0.10052 0.13450 0.13628 0.15016 Alpha virt. eigenvalues -- 0.16446 0.17620 0.18883 0.19548 0.20483 Alpha virt. eigenvalues -- 0.21035 0.21196 0.21374 0.21796 0.22170 Alpha virt. eigenvalues -- 0.22308 0.22802 0.23473 0.27922 0.28914 Alpha virt. eigenvalues -- 0.29399 0.30057 0.33118 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.325631 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.925304 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.993457 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.910419 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.313372 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.023304 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.841688 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831736 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853368 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.335624 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.832338 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853412 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840742 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.396178 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838500 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839562 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.823886 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610747 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.610730 Mulliken charges: 1 1 C -0.325631 2 C 0.074696 3 C 0.006543 4 C 0.089581 5 C -0.313372 6 C -0.023304 7 H 0.158312 8 H 0.168264 9 H 0.146632 10 C -0.335624 11 H 0.167662 12 H 0.146588 13 H 0.159258 14 C -0.396178 15 H 0.161500 16 H 0.160438 17 S 1.176114 18 O -0.610747 19 O -0.610730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.157367 2 C 0.221328 3 C 0.006543 4 C 0.089581 5 C -0.145710 6 C 0.123285 10 C -0.018055 14 C -0.074241 17 S 1.176114 18 O -0.610747 19 O -0.610730 APT charges: 1 1 C -0.325631 2 C 0.074696 3 C 0.006543 4 C 0.089581 5 C -0.313372 6 C -0.023304 7 H 0.158312 8 H 0.168264 9 H 0.146632 10 C -0.335624 11 H 0.167662 12 H 0.146588 13 H 0.159258 14 C -0.396178 15 H 0.161500 16 H 0.160438 17 S 1.176114 18 O -0.610747 19 O -0.610730 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.157367 2 C 0.221328 3 C 0.006543 4 C 0.089581 5 C -0.145710 6 C 0.123285 10 C -0.018055 14 C -0.074241 17 S 1.176114 18 O -0.610747 19 O -0.610730 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0549 Y= 0.4075 Z= -0.0673 Tot= 2.0960 N-N= 3.468037611379D+02 E-N=-6.218496473320D+02 KE=-3.449910410818D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 90.853 -12.941 97.623 -27.652 3.612 63.303 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 -0.000001604 0.000045888 0.000054412 2 6 0.007265736 -0.003817270 0.006413131 3 6 -0.000006635 -0.000002707 -0.000004170 4 6 -0.000006429 0.000038235 0.000027752 5 6 0.001313228 0.000465203 0.002073741 6 6 0.000005723 -0.000062771 -0.000049498 7 1 -0.000003819 0.000003154 -0.000004658 8 1 0.000011883 -0.000013285 -0.000003643 9 1 -0.000008008 -0.000012791 -0.000010505 10 6 0.000012048 -0.000018021 -0.000017303 11 1 -0.000005450 -0.000005367 0.000006218 12 1 -0.000006769 0.000013913 0.000004954 13 1 0.000009907 0.000005818 0.000008407 14 6 0.000011447 -0.000025419 -0.000004095 15 1 -0.000009942 -0.000002630 0.000002923 16 1 -0.000009639 -0.000001231 -0.000004277 17 16 -0.001234370 -0.000473002 -0.002099744 18 8 -0.007253462 0.003833154 -0.006424184 19 8 -0.000083845 0.000029129 0.000030541 ------------------------------------------------------------------- Cartesian Forces: Max 0.007265736 RMS 0.002006525 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012448994 RMS 0.001665290 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 --- -0.02497 0.00191 0.00797 0.01056 0.01150 Eigenvalues --- 0.01705 0.01835 0.01940 0.01974 0.02081 Eigenvalues --- 0.02373 0.02852 0.03907 0.04377 0.04449 Eigenvalues --- 0.04569 0.06525 0.07776 0.08389 0.08528 Eigenvalues --- 0.08607 0.10184 0.10517 0.10694 0.10805 Eigenvalues --- 0.10982 0.13747 0.13863 0.14858 0.15485 Eigenvalues --- 0.17824 0.18531 0.26006 0.26251 0.26853 Eigenvalues --- 0.26933 0.27189 0.27897 0.27947 0.28092 Eigenvalues --- 0.28700 0.36935 0.37877 0.38990 0.45709 Eigenvalues --- 0.49563 0.57032 0.59348 0.70447 0.75552 Eigenvalues --- 0.76982 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 D11 1 0.76020 0.21831 -0.21523 -0.19939 0.18668 D37 D30 D4 D12 R18 1 0.17701 -0.17551 -0.15719 0.14881 -0.14549 RFO step: Lambda0=3.765944729D-03 Lambda=-1.12852541D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05887617 RMS(Int)= 0.00189621 Iteration 2 RMS(Cart)= 0.00263789 RMS(Int)= 0.00080100 Iteration 3 RMS(Cart)= 0.00000511 RMS(Int)= 0.00080099 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00080099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59648 0.00036 0.00000 0.03181 0.03178 2.62827 R2 2.69988 0.00037 0.00000 -0.03625 -0.03617 2.66371 R3 2.05162 0.00001 0.00000 -0.00104 -0.00104 2.05057 R4 2.80867 0.00028 0.00000 0.00718 0.00702 2.81569 R5 2.06255 0.00001 0.00000 0.00029 0.00029 2.06284 R6 3.77945 0.01245 0.00000 -0.17812 -0.17812 3.60133 R7 2.81185 0.00041 0.00000 0.00004 -0.00004 2.81181 R8 2.53328 0.00002 0.00000 -0.00190 -0.00190 2.53138 R9 2.78871 0.00015 0.00000 0.00341 0.00350 2.79221 R10 2.53631 -0.00003 0.00000 -0.00163 -0.00163 2.53468 R11 2.59176 0.00007 0.00000 0.03289 0.03298 2.62474 R12 2.06172 0.00000 0.00000 0.00068 0.00068 2.06240 R13 2.06314 0.00001 0.00000 0.00088 0.00088 2.06403 R14 2.04221 0.00000 0.00000 0.00026 0.00026 2.04247 R15 2.04231 0.00001 0.00000 0.00099 0.00099 2.04330 R16 2.03984 -0.00001 0.00000 -0.00044 -0.00044 2.03940 R17 2.03957 0.00000 0.00000 -0.00014 -0.00014 2.03943 R18 2.74255 -0.00026 0.00000 0.04268 0.04268 2.78523 R19 2.68935 0.00009 0.00000 0.01356 0.01356 2.70291 A1 2.06916 0.00053 0.00000 -0.01198 -0.01389 2.05527 A2 2.12183 -0.00037 0.00000 -0.00868 -0.00778 2.11405 A3 2.08175 -0.00007 0.00000 0.01840 0.01926 2.10101 A4 2.10292 -0.00094 0.00000 -0.02145 -0.02415 2.07878 A5 2.11918 0.00040 0.00000 -0.00333 -0.00374 2.11544 A6 1.67780 0.00169 0.00000 0.03603 0.03648 1.71428 A7 2.03941 0.00035 0.00000 0.00760 0.00716 2.04657 A8 1.56794 0.00153 0.00000 0.02830 0.02889 1.59683 A9 1.65814 -0.00242 0.00000 0.01243 0.01219 1.67032 A10 2.02054 0.00048 0.00000 -0.01055 -0.01240 2.00814 A11 2.10322 -0.00023 0.00000 0.00300 0.00392 2.10714 A12 2.15919 -0.00026 0.00000 0.00764 0.00856 2.16776 A13 2.01842 0.00013 0.00000 -0.01007 -0.01176 2.00666 A14 2.15010 -0.00008 0.00000 0.00298 0.00382 2.15392 A15 2.11461 -0.00006 0.00000 0.00716 0.00799 2.12259 A16 2.11805 -0.00034 0.00000 -0.02022 -0.02428 2.09377 A17 2.03338 0.00019 0.00000 0.00158 -0.00066 2.03272 A18 2.10447 0.00020 0.00000 -0.01064 -0.01250 2.09197 A19 2.09816 0.00019 0.00000 -0.00779 -0.00962 2.08854 A20 2.06806 -0.00007 0.00000 0.01605 0.01681 2.08487 A21 2.11058 -0.00006 0.00000 -0.01074 -0.00995 2.10064 A22 2.15336 0.00000 0.00000 0.00163 0.00163 2.15499 A23 2.15716 0.00000 0.00000 -0.00188 -0.00188 2.15528 A24 1.97267 0.00000 0.00000 0.00024 0.00024 1.97291 A25 2.15821 0.00000 0.00000 0.00028 0.00028 2.15849 A26 2.15409 -0.00001 0.00000 -0.00025 -0.00025 2.15384 A27 1.97082 0.00001 0.00000 -0.00004 -0.00004 1.97078 A28 2.28436 0.00005 0.00000 -0.04553 -0.04553 2.23884 A29 2.08071 0.00675 0.00000 0.00959 0.00959 2.09030 D1 0.43704 0.00007 0.00000 0.11300 0.11250 0.54954 D2 -2.93373 -0.00088 0.00000 0.02440 0.02455 -2.90918 D3 -1.19370 -0.00260 0.00000 0.06149 0.06168 -1.13202 D4 -2.86051 0.00074 0.00000 0.09787 0.09745 -2.76306 D5 0.05191 -0.00020 0.00000 0.00927 0.00951 0.06141 D6 1.79193 -0.00193 0.00000 0.04636 0.04664 1.83857 D7 -0.01361 -0.00036 0.00000 0.00365 0.00374 -0.00987 D8 3.00799 0.00015 0.00000 -0.02041 -0.02064 2.98736 D9 -3.00290 -0.00099 0.00000 0.02083 0.02110 -2.98180 D10 0.01871 -0.00048 0.00000 -0.00324 -0.00327 0.01543 D11 -0.46958 -0.00010 0.00000 -0.10262 -0.10210 -0.57168 D12 2.64971 -0.00056 0.00000 -0.09790 -0.09763 2.55208 D13 2.89105 0.00078 0.00000 -0.01677 -0.01640 2.87465 D14 -0.27285 0.00033 0.00000 -0.01205 -0.01193 -0.28478 D15 1.22378 0.00271 0.00000 -0.04545 -0.04549 1.17829 D16 -1.94012 0.00225 0.00000 -0.04073 -0.04102 -1.98114 D17 0.92490 -0.00048 0.00000 -0.04138 -0.04190 0.88300 D18 -1.18106 0.00017 0.00000 -0.02543 -0.02502 -1.20608 D19 3.06106 -0.00023 0.00000 -0.03631 -0.03620 3.02486 D20 0.09644 0.00047 0.00000 -0.01766 -0.01789 0.07855 D21 -3.05649 0.00003 0.00000 -0.01094 -0.01134 -3.06782 D22 -3.02205 0.00094 0.00000 -0.02247 -0.02246 -3.04451 D23 0.10821 0.00050 0.00000 -0.01575 -0.01590 0.09231 D24 0.03050 0.00025 0.00000 -0.00289 -0.00276 0.02774 D25 -3.10782 0.00025 0.00000 -0.00206 -0.00194 -3.10975 D26 -3.13524 -0.00024 0.00000 0.00197 0.00185 -3.13339 D27 0.00962 -0.00023 0.00000 0.00280 0.00268 0.01230 D28 0.30753 -0.00055 0.00000 0.13161 0.13097 0.43850 D29 -3.08163 -0.00027 0.00000 -0.00016 -0.00050 -3.08213 D30 -2.82298 -0.00012 0.00000 0.12507 0.12457 -2.69842 D31 0.07104 0.00015 0.00000 -0.00671 -0.00690 0.06414 D32 0.00105 0.00023 0.00000 -0.00219 -0.00213 -0.00108 D33 -3.12737 0.00022 0.00000 -0.00115 -0.00109 -3.12846 D34 3.13070 -0.00023 0.00000 0.00478 0.00472 3.13543 D35 0.00229 -0.00024 0.00000 0.00582 0.00576 0.00804 D36 -0.36694 0.00050 0.00000 -0.13021 -0.12969 -0.49662 D37 2.89760 -0.00002 0.00000 -0.10741 -0.10695 2.79066 D38 3.03220 0.00023 0.00000 0.00525 0.00468 3.03688 D39 0.01356 -0.00030 0.00000 0.02805 0.02742 0.04097 D40 -1.88744 0.00000 0.00000 0.03944 0.03944 -1.84800 Item Value Threshold Converged? Maximum Force 0.012449 0.000450 NO RMS Force 0.001665 0.000300 NO Maximum Displacement 0.202310 0.001800 NO RMS Displacement 0.059285 0.001200 NO Predicted change in Energy= 1.545011D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560927 1.050514 -0.001261 2 6 0 -1.807323 1.128862 -1.167588 3 6 0 -0.925182 2.310275 -1.382498 4 6 0 -1.429648 3.586407 -0.807183 5 6 0 -2.675573 3.467219 -0.021892 6 6 0 -3.006467 2.257394 0.574788 7 1 0 0.591067 1.253929 -2.452420 8 1 0 -2.931310 0.098346 0.364349 9 1 0 -1.615523 0.244108 -1.777532 10 6 0 0.239377 2.185751 -2.032645 11 1 0 -3.098647 4.396667 0.363119 12 1 0 -3.717670 2.226729 1.403177 13 1 0 0.926322 3.006083 -2.188535 14 6 0 -0.812493 4.765823 -0.971997 15 1 0 0.100718 4.889977 -1.533526 16 1 0 -1.172085 5.689408 -0.544909 17 16 0 -3.901587 3.051279 -1.882759 18 8 0 -3.147200 1.859081 -2.309241 19 8 0 -5.254819 3.126855 -1.425750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390818 0.000000 3 C 2.484044 1.489999 0.000000 4 C 2.891376 2.512381 1.487948 0.000000 5 C 2.419510 2.744885 2.500728 1.477572 0.000000 6 C 1.409574 2.397375 2.857536 2.482434 1.388954 7 H 3.998077 2.723731 2.135324 3.497220 4.634334 8 H 1.085117 2.161513 3.459574 3.974173 3.400572 9 H 2.167768 1.091608 2.213970 3.485267 3.820264 10 C 3.641014 2.460553 1.339550 2.499847 3.765929 11 H 3.408614 3.832640 3.481977 2.193555 1.091374 12 H 2.166560 3.385789 3.945245 3.459691 2.157684 13 H 4.557338 3.469742 2.135863 2.792043 4.228551 14 C 4.219345 3.775637 2.492174 1.341293 2.461735 15 H 4.916672 4.233263 2.780314 2.137496 3.466565 16 H 4.872758 4.646487 3.490138 2.134886 2.733523 17 S 3.056218 2.931399 3.107786 2.748401 2.266924 18 O 2.514809 1.905744 2.449447 2.861786 2.835579 19 O 3.687467 3.992976 4.406181 3.902018 2.956210 6 7 8 9 10 6 C 0.000000 7 H 4.807617 0.000000 8 H 2.170581 4.655824 0.000000 9 H 3.394326 2.518780 2.517974 0.000000 10 C 4.164054 1.080828 4.489554 2.697353 0.000000 11 H 2.151694 5.605180 4.301577 4.901610 4.665858 12 H 1.092235 5.863205 2.495504 4.297291 5.240684 13 H 4.864496 1.803351 5.463834 3.776030 1.081268 14 C 3.674001 4.061408 5.297221 4.662580 2.981304 15 H 4.585856 3.782281 5.979536 4.958741 2.753395 16 H 4.049370 5.140114 5.931408 5.600650 4.059704 17 S 2.733318 4.872260 3.835459 3.621791 4.233106 18 O 2.914803 3.789637 3.208563 2.288424 3.413520 19 O 3.132602 6.223848 4.216043 4.656012 5.607155 11 12 13 14 15 11 H 0.000000 12 H 2.484661 0.000000 13 H 4.964377 5.922369 0.000000 14 C 2.673071 4.530839 2.756834 0.000000 15 H 3.751873 5.504289 2.158638 1.079205 0.000000 16 H 2.491452 4.718600 3.782203 1.079222 1.799022 17 S 2.738384 3.392799 4.837794 3.648513 4.418282 18 O 3.685540 3.773943 4.233647 3.960837 4.509660 19 O 3.075964 3.343035 6.229200 4.756718 5.639325 16 17 18 19 16 H 0.000000 17 S 4.024891 0.000000 18 O 4.656753 1.473881 0.000000 19 O 4.900130 1.430317 2.613401 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 -0.125792 -1.587543 1.189839 2 6 0 0.661681 -1.547044 0.044142 3 6 0 1.559812 -0.378916 -0.177068 4 6 0 1.050062 0.916396 0.348582 5 6 0 -0.218908 0.828519 1.100387 6 6 0 -0.577263 -0.361898 1.719807 7 1 0 3.097008 -1.476005 -1.173578 8 1 0 -0.514747 -2.526418 1.570243 9 1 0 0.863283 -2.449626 -0.535779 10 6 0 2.741461 -0.530318 -0.789585 11 1 0 -0.644828 1.771443 1.447639 12 1 0 -1.312225 -0.364310 2.527769 13 1 0 3.439668 0.280022 -0.947688 14 6 0 1.681869 2.085979 0.169806 15 1 0 2.611885 2.187552 -0.368187 16 1 0 1.318142 3.023695 0.561100 17 16 0 -1.394466 0.371489 -0.783262 18 8 0 -0.638460 -0.837816 -1.155230 19 8 0 -2.759573 0.470163 -0.367869 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5763789 0.9465329 0.8594456 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 348.3185687394 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.011753 0.008478 0.002593 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.627757525729E-02 A.U. after 16 cycles NFock= 15 Conv=0.84D-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 -0.003929719 0.001981026 0.004340017 2 6 -0.000348055 0.001581369 -0.005686399 3 6 0.001064044 0.000221747 -0.000129518 4 6 0.001488562 0.000398901 -0.000057493 5 6 -0.001404842 0.004256219 -0.003765912 6 6 -0.000603916 -0.007007795 0.001658524 7 1 0.000000413 -0.000001519 0.000018567 8 1 0.000281971 -0.000044761 0.000338202 9 1 0.000171845 -0.000261930 -0.000046446 10 6 -0.000129815 0.000116175 0.000106404 11 1 0.000401088 0.000548241 0.001014877 12 1 0.000367857 -0.000030853 0.000260390 13 1 -0.000028448 0.000007947 -0.000054582 14 6 -0.000091577 -0.000296056 0.000026059 15 1 -0.000018801 0.000008517 -0.000086354 16 1 -0.000007491 0.000017353 0.000018713 17 16 -0.001001298 0.004190728 0.001188698 18 8 0.004669588 -0.005741363 0.000220672 19 8 -0.000881409 0.000056054 0.000635581 ------------------------------------------------------------------- Cartesian Forces: Max 0.007007795 RMS 0.002057735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005476126 RMS 0.001137494 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 --- -0.04672 0.00191 0.00826 0.01066 0.01304 Eigenvalues --- 0.01714 0.01830 0.01939 0.01982 0.02071 Eigenvalues --- 0.02369 0.02849 0.04167 0.04374 0.04446 Eigenvalues --- 0.04614 0.06527 0.07751 0.08386 0.08528 Eigenvalues --- 0.08607 0.10161 0.10486 0.10690 0.10802 Eigenvalues --- 0.10936 0.13715 0.13852 0.14856 0.15460 Eigenvalues --- 0.17815 0.18509 0.26006 0.26236 0.26853 Eigenvalues --- 0.26932 0.27178 0.27864 0.27946 0.28089 Eigenvalues --- 0.28511 0.36902 0.37835 0.38986 0.45704 Eigenvalues --- 0.49552 0.56986 0.59315 0.70185 0.75551 Eigenvalues --- 0.76972 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D37 D1 1 -0.76307 -0.20964 0.20443 -0.17821 0.17610 R18 D30 D11 D4 R2 1 0.17579 0.16823 -0.16510 0.15022 -0.13577 RFO step: Lambda0=7.551684877D-04 Lambda=-3.46603018D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02030239 RMS(Int)= 0.00019323 Iteration 2 RMS(Cart)= 0.00028594 RMS(Int)= 0.00007926 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62827 0.00480 0.00000 -0.00560 -0.00561 2.62265 R2 2.66371 -0.00263 0.00000 0.00633 0.00633 2.67004 R3 2.05057 0.00006 0.00000 0.00067 0.00067 2.05124 R4 2.81569 0.00079 0.00000 -0.00290 -0.00292 2.81277 R5 2.06284 0.00027 0.00000 -0.00010 -0.00010 2.06274 R6 3.60133 -0.00376 0.00000 0.08434 0.08434 3.68568 R7 2.81181 0.00042 0.00000 0.00017 0.00016 2.81198 R8 2.53138 -0.00018 0.00000 0.00063 0.00063 2.53201 R9 2.79221 0.00158 0.00000 0.00033 0.00034 2.79255 R10 2.53468 -0.00029 0.00000 0.00030 0.00030 2.53497 R11 2.62474 0.00548 0.00000 -0.00370 -0.00368 2.62106 R12 2.06240 0.00067 0.00000 0.00059 0.00059 2.06298 R13 2.06403 -0.00004 0.00000 -0.00060 -0.00060 2.06343 R14 2.04247 -0.00001 0.00000 -0.00001 -0.00001 2.04246 R15 2.04330 0.00000 0.00000 -0.00024 -0.00024 2.04306 R16 2.03940 0.00003 0.00000 0.00021 0.00021 2.03961 R17 2.03943 0.00002 0.00000 0.00014 0.00014 2.03957 R18 2.78523 0.00493 0.00000 -0.00661 -0.00661 2.77862 R19 2.70291 0.00104 0.00000 -0.00204 -0.00204 2.70087 A1 2.05527 0.00019 0.00000 0.00685 0.00658 2.06184 A2 2.11405 0.00008 0.00000 0.00058 0.00065 2.11470 A3 2.10101 -0.00023 0.00000 -0.00485 -0.00479 2.09622 A4 2.07878 0.00007 0.00000 0.00970 0.00934 2.08812 A5 2.11544 -0.00019 0.00000 0.00046 0.00037 2.11581 A6 1.71428 -0.00009 0.00000 -0.01532 -0.01526 1.69903 A7 2.04657 0.00010 0.00000 -0.00093 -0.00100 2.04557 A8 1.59683 -0.00023 0.00000 -0.00969 -0.00960 1.58723 A9 1.67032 0.00039 0.00000 -0.00458 -0.00461 1.66571 A10 2.00814 -0.00007 0.00000 0.00516 0.00492 2.01306 A11 2.10714 0.00015 0.00000 -0.00167 -0.00156 2.10559 A12 2.16776 -0.00008 0.00000 -0.00350 -0.00338 2.16437 A13 2.00666 0.00036 0.00000 0.00548 0.00527 2.01193 A14 2.15392 -0.00026 0.00000 -0.00202 -0.00191 2.15201 A15 2.12259 -0.00010 0.00000 -0.00347 -0.00336 2.11923 A16 2.09377 -0.00046 0.00000 0.00595 0.00568 2.09945 A17 2.03272 0.00011 0.00000 0.00037 0.00037 2.03310 A18 2.09197 0.00006 0.00000 0.00152 0.00152 2.09349 A19 2.08854 -0.00026 0.00000 0.00362 0.00339 2.09193 A20 2.08487 0.00011 0.00000 -0.00296 -0.00288 2.08198 A21 2.10064 0.00017 0.00000 0.00097 0.00104 2.10168 A22 2.15499 -0.00001 0.00000 -0.00060 -0.00060 2.15439 A23 2.15528 0.00001 0.00000 0.00064 0.00064 2.15592 A24 1.97291 0.00000 0.00000 -0.00004 -0.00004 1.97287 A25 2.15849 -0.00001 0.00000 0.00004 0.00004 2.15852 A26 2.15384 0.00000 0.00000 0.00005 0.00005 2.15390 A27 1.97078 0.00001 0.00000 -0.00008 -0.00008 1.97070 A28 2.23884 0.00012 0.00000 0.00826 0.00826 2.24710 A29 2.09030 -0.00243 0.00000 -0.01166 -0.01166 2.07865 D1 0.54954 0.00001 0.00000 -0.04389 -0.04398 0.50556 D2 -2.90918 -0.00004 0.00000 -0.01048 -0.01049 -2.91967 D3 -1.13202 0.00032 0.00000 -0.02580 -0.02578 -1.15780 D4 -2.76306 0.00026 0.00000 -0.02740 -0.02746 -2.79052 D5 0.06141 0.00021 0.00000 0.00601 0.00602 0.06744 D6 1.83857 0.00057 0.00000 -0.00931 -0.00926 1.82931 D7 -0.00987 0.00033 0.00000 0.00647 0.00645 -0.00342 D8 2.98736 0.00049 0.00000 0.01932 0.01930 3.00665 D9 -2.98180 0.00006 0.00000 -0.01043 -0.01042 -2.99222 D10 0.01543 0.00021 0.00000 0.00242 0.00242 0.01785 D11 -0.57168 -0.00007 0.00000 0.04061 0.04068 -0.53099 D12 2.55208 -0.00003 0.00000 0.03977 0.03982 2.59190 D13 2.87465 0.00003 0.00000 0.00836 0.00837 2.88302 D14 -0.28478 0.00007 0.00000 0.00751 0.00751 -0.27727 D15 1.17829 -0.00030 0.00000 0.01868 0.01866 1.19695 D16 -1.98114 -0.00026 0.00000 0.01783 0.01780 -1.96334 D17 0.88300 0.00049 0.00000 0.01974 0.01968 0.90268 D18 -1.20608 0.00047 0.00000 0.01336 0.01340 -1.19268 D19 3.02486 0.00037 0.00000 0.01590 0.01592 3.04078 D20 0.07855 -0.00012 0.00000 -0.00114 -0.00115 0.07740 D21 -3.06782 -0.00006 0.00000 -0.00276 -0.00278 -3.07060 D22 -3.04451 -0.00017 0.00000 -0.00029 -0.00028 -3.04479 D23 0.09231 -0.00011 0.00000 -0.00191 -0.00191 0.09040 D24 0.02774 -0.00004 0.00000 0.00032 0.00033 0.02807 D25 -3.10975 -0.00008 0.00000 -0.00076 -0.00076 -3.11051 D26 -3.13339 0.00001 0.00000 -0.00051 -0.00052 -3.13392 D27 0.01230 -0.00003 0.00000 -0.00160 -0.00160 0.01070 D28 0.43850 0.00031 0.00000 -0.03560 -0.03564 0.40286 D29 -3.08213 -0.00049 0.00000 -0.01337 -0.01339 -3.09552 D30 -2.69842 0.00025 0.00000 -0.03402 -0.03405 -2.73246 D31 0.06414 -0.00055 0.00000 -0.01179 -0.01180 0.05235 D32 -0.00108 0.00004 0.00000 0.00128 0.00129 0.00020 D33 -3.12846 -0.00003 0.00000 0.00008 0.00008 -3.12838 D34 3.13543 0.00010 0.00000 -0.00041 -0.00042 3.13501 D35 0.00804 0.00004 0.00000 -0.00162 -0.00162 0.00642 D36 -0.49662 -0.00031 0.00000 0.03503 0.03507 -0.46156 D37 2.79066 -0.00046 0.00000 0.02239 0.02241 2.81306 D38 3.03688 0.00051 0.00000 0.01225 0.01225 3.04913 D39 0.04097 0.00037 0.00000 -0.00039 -0.00041 0.04057 D40 -1.84800 0.00067 0.00000 -0.00589 -0.00589 -1.85388 Item Value Threshold Converged? Maximum Force 0.005476 0.000450 NO RMS Force 0.001137 0.000300 NO Maximum Displacement 0.072151 0.001800 NO RMS Displacement 0.020357 0.001200 NO Predicted change in Energy= 2.092623D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567982 1.046831 -0.000176 2 6 0 -1.790021 1.119391 -1.147186 3 6 0 -0.923680 2.308095 -1.375076 4 6 0 -1.427758 3.583598 -0.797806 5 6 0 -2.662790 3.468090 0.005378 6 6 0 -3.011831 2.255597 0.581410 7 1 0 0.588079 1.261953 -2.461172 8 1 0 -2.949093 0.096759 0.360881 9 1 0 -1.591122 0.233463 -1.753041 10 6 0 0.234007 2.192048 -2.039589 11 1 0 -3.074891 4.398247 0.401300 12 1 0 -3.726829 2.220741 1.405941 13 1 0 0.911604 3.017642 -2.207275 14 6 0 -0.816430 4.764477 -0.974702 15 1 0 0.089136 4.889547 -1.548485 16 1 0 -1.173951 5.688701 -0.547076 17 16 0 -3.898885 3.048591 -1.912748 18 8 0 -3.157841 1.849285 -2.330523 19 8 0 -5.248691 3.151652 -1.454358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387848 0.000000 3 C 2.486939 1.488454 0.000000 4 C 2.893357 2.515078 1.488034 0.000000 5 C 2.423121 2.757991 2.505144 1.477752 0.000000 6 C 1.412925 2.402463 2.861987 2.484978 1.387005 7 H 4.007930 2.720706 2.135282 3.495772 4.638863 8 H 1.085470 2.159512 3.464947 3.976817 3.402091 9 H 2.165262 1.091554 2.211885 3.487488 3.834490 10 C 3.649913 2.458386 1.339881 2.497978 3.768501 11 H 3.413228 3.847024 3.485966 2.194210 1.091684 12 H 2.167523 3.388606 3.949599 3.464045 2.156301 13 H 4.567592 3.467841 2.136417 2.789179 4.227886 14 C 4.223568 3.776809 2.491108 1.341450 2.459720 15 H 4.921789 4.231589 2.778446 2.137753 3.465274 16 H 4.877436 4.649545 3.489516 2.135121 2.730011 17 S 3.071853 2.958920 3.112760 2.763295 2.320154 18 O 2.534243 1.950376 2.472824 2.889680 2.884794 19 O 3.705553 4.023287 4.407221 3.900919 2.986277 6 7 8 9 10 6 C 0.000000 7 H 4.817051 0.000000 8 H 2.170979 4.672607 0.000000 9 H 3.399573 2.511605 2.516236 0.000000 10 C 4.172425 1.080822 4.503845 2.692445 0.000000 11 H 2.151131 5.607801 4.303517 4.918148 4.666268 12 H 1.091919 5.873011 2.491651 4.299963 5.249830 13 H 4.873481 1.803213 5.480143 3.771156 1.081139 14 C 3.679097 4.055849 5.302795 4.662194 2.975700 15 H 4.592401 3.773775 5.987265 4.954213 2.745664 16 H 4.054317 5.134648 5.936778 5.602500 4.054198 17 S 2.763426 4.860627 3.845102 3.643655 4.222624 18 O 2.943766 3.793935 3.218475 2.323569 3.421514 19 O 3.154490 6.217115 4.232685 4.688587 5.596723 11 12 13 14 15 11 H 0.000000 12 H 2.485127 0.000000 13 H 4.960128 5.933417 0.000000 14 C 2.669860 4.539655 2.748958 0.000000 15 H 3.748881 5.514775 2.148135 1.079314 0.000000 16 H 2.485611 4.728446 3.773639 1.079294 1.799127 17 S 2.802740 3.424709 4.819597 3.650442 4.407507 18 O 3.737237 3.797748 4.235638 3.977286 4.516374 19 O 3.118152 3.371049 6.207582 4.740909 5.614405 16 17 18 19 16 H 0.000000 17 S 4.032432 0.000000 18 O 4.675213 1.470380 0.000000 19 O 4.885006 1.429237 2.614475 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 -0.119081 -1.599913 1.185833 2 6 0 0.681572 -1.554736 0.053122 3 6 0 1.559434 -0.375789 -0.181272 4 6 0 1.051960 0.913855 0.360514 5 6 0 -0.199213 0.821475 1.141401 6 6 0 -0.566831 -0.377249 1.734443 7 1 0 3.085719 -1.452043 -1.216434 8 1 0 -0.512962 -2.540387 1.558138 9 1 0 0.886865 -2.453719 -0.530979 10 6 0 2.729155 -0.511701 -0.820460 11 1 0 -0.613292 1.761697 1.510582 12 1 0 -1.298003 -0.391534 2.545289 13 1 0 3.414921 0.306495 -0.991168 14 6 0 1.673817 2.087454 0.172237 15 1 0 2.591168 2.195858 -0.386005 16 1 0 1.313651 3.022066 0.574301 17 16 0 -1.400126 0.370781 -0.791937 18 8 0 -0.658387 -0.840847 -1.171147 19 8 0 -2.757978 0.490686 -0.362310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5538450 0.9410803 0.8589861 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 347.6186789902 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003132 -0.002463 -0.000556 Ang= -0.46 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.643497239270E-02 A.U. after 15 cycles NFock= 14 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 0.000752394 -0.000500258 -0.000912196 2 6 0.000500269 -0.000414632 0.001449134 3 6 -0.000381971 -0.000036793 -0.000022792 4 6 -0.000264662 -0.000066523 -0.000002901 5 6 0.000525262 -0.000672939 0.000559049 6 6 -0.000024400 0.001239376 -0.000231805 7 1 0.000001753 -0.000002702 -0.000010213 8 1 -0.000100600 0.000008298 -0.000094359 9 1 -0.000081716 0.000091486 -0.000026834 10 6 0.000014006 -0.000034115 -0.000055087 11 1 -0.000158903 -0.000114773 -0.000276835 12 1 -0.000110552 -0.000013471 -0.000064820 13 1 0.000010087 0.000003455 0.000015379 14 6 0.000019521 0.000062738 -0.000040208 15 1 -0.000003514 0.000002629 0.000013620 16 1 0.000002378 -0.000004822 -0.000005257 17 16 0.000215773 -0.000743337 0.000131562 18 8 -0.000960169 0.001182687 -0.000202889 19 8 0.000045043 0.000013696 -0.000222548 ------------------------------------------------------------------- Cartesian Forces: Max 0.001449134 RMS 0.000423688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012538 RMS 0.000227831 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.05871 0.00187 0.00827 0.01067 0.01365 Eigenvalues --- 0.01707 0.01838 0.01938 0.01977 0.02077 Eigenvalues --- 0.02418 0.02850 0.04263 0.04406 0.04502 Eigenvalues --- 0.04623 0.06558 0.07779 0.08383 0.08528 Eigenvalues --- 0.08607 0.10174 0.10498 0.10692 0.10805 Eigenvalues --- 0.10949 0.13745 0.13856 0.14857 0.15484 Eigenvalues --- 0.17824 0.18516 0.26006 0.26252 0.26853 Eigenvalues --- 0.26933 0.27185 0.27891 0.27947 0.28092 Eigenvalues --- 0.28670 0.36920 0.37855 0.38988 0.45707 Eigenvalues --- 0.49558 0.57011 0.59332 0.70243 0.75551 Eigenvalues --- 0.76974 Eigenvectors required to have negative eigenvalues: R6 D36 D28 R18 D1 1 -0.76979 -0.20172 0.19493 0.18144 0.17760 D37 D11 D30 D4 R2 1 -0.17285 -0.16785 0.16504 0.15204 -0.14142 RFO step: Lambda0=2.718462288D-05 Lambda=-1.70358151D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00536722 RMS(Int)= 0.00001280 Iteration 2 RMS(Cart)= 0.00002212 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62265 -0.00101 0.00000 0.00138 0.00138 2.62403 R2 2.67004 0.00056 0.00000 -0.00169 -0.00169 2.66835 R3 2.05124 0.00000 0.00000 -0.00008 -0.00008 2.05116 R4 2.81277 -0.00023 0.00000 0.00020 0.00020 2.81297 R5 2.06274 -0.00007 0.00000 0.00002 0.00002 2.06276 R6 3.68568 0.00084 0.00000 -0.01267 -0.01267 3.67301 R7 2.81198 -0.00020 0.00000 -0.00014 -0.00014 2.81183 R8 2.53201 0.00005 0.00000 -0.00002 -0.00002 2.53199 R9 2.79255 -0.00039 0.00000 0.00012 0.00012 2.79266 R10 2.53497 0.00007 0.00000 -0.00010 -0.00010 2.53487 R11 2.62106 -0.00078 0.00000 0.00190 0.00190 2.62296 R12 2.06298 -0.00014 0.00000 0.00004 0.00004 2.06302 R13 2.06343 0.00002 0.00000 0.00009 0.00009 2.06352 R14 2.04246 0.00001 0.00000 0.00002 0.00002 2.04248 R15 2.04306 0.00001 0.00000 0.00007 0.00007 2.04313 R16 2.03961 -0.00001 0.00000 -0.00002 -0.00002 2.03959 R17 2.03957 -0.00001 0.00000 -0.00002 -0.00002 2.03955 R18 2.77862 -0.00075 0.00000 0.00223 0.00223 2.78085 R19 2.70087 -0.00011 0.00000 0.00088 0.00088 2.70174 A1 2.06184 -0.00020 0.00000 -0.00139 -0.00139 2.06045 A2 2.11470 0.00007 0.00000 -0.00020 -0.00020 2.11450 A3 2.09622 0.00011 0.00000 0.00112 0.00112 2.09734 A4 2.08812 0.00020 0.00000 -0.00020 -0.00020 2.08792 A5 2.11581 0.00001 0.00000 -0.00039 -0.00039 2.11542 A6 1.69903 -0.00024 0.00000 0.00080 0.00080 1.69983 A7 2.04557 -0.00016 0.00000 0.00002 0.00002 2.04559 A8 1.58723 -0.00007 0.00000 -0.00084 -0.00084 1.58639 A9 1.66571 0.00013 0.00000 0.00203 0.00203 1.66774 A10 2.01306 0.00006 0.00000 -0.00076 -0.00077 2.01229 A11 2.10559 -0.00007 0.00000 0.00021 0.00021 2.10580 A12 2.16437 0.00001 0.00000 0.00058 0.00059 2.16496 A13 2.01193 -0.00018 0.00000 -0.00121 -0.00122 2.01071 A14 2.15201 0.00009 0.00000 0.00058 0.00058 2.15259 A15 2.11923 0.00009 0.00000 0.00063 0.00064 2.11987 A16 2.09945 0.00020 0.00000 -0.00109 -0.00111 2.09835 A17 2.03310 -0.00005 0.00000 -0.00002 -0.00002 2.03308 A18 2.09349 -0.00006 0.00000 -0.00084 -0.00084 2.09266 A19 2.09193 0.00000 0.00000 -0.00098 -0.00099 2.09094 A20 2.08198 -0.00002 0.00000 0.00088 0.00088 2.08286 A21 2.10168 0.00001 0.00000 -0.00025 -0.00024 2.10143 A22 2.15439 0.00001 0.00000 0.00014 0.00014 2.15453 A23 2.15592 -0.00001 0.00000 -0.00014 -0.00014 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15852 0.00001 0.00000 0.00000 0.00000 2.15853 A26 2.15390 0.00000 0.00000 0.00002 0.00002 2.15392 A27 1.97070 0.00000 0.00000 -0.00003 -0.00003 1.97067 A28 2.24710 -0.00001 0.00000 -0.00238 -0.00238 2.24472 A29 2.07865 0.00021 0.00000 0.00198 0.00198 2.08063 D1 0.50556 -0.00008 0.00000 0.00626 0.00626 0.51182 D2 -2.91967 0.00010 0.00000 0.00395 0.00395 -2.91572 D3 -1.15780 0.00010 0.00000 0.00680 0.00680 -1.15100 D4 -2.79052 -0.00019 0.00000 0.00289 0.00289 -2.78762 D5 0.06744 -0.00001 0.00000 0.00059 0.00059 0.06803 D6 1.82931 -0.00001 0.00000 0.00344 0.00344 1.83275 D7 -0.00342 -0.00006 0.00000 -0.00076 -0.00076 -0.00418 D8 3.00665 -0.00013 0.00000 -0.00379 -0.00379 3.00286 D9 -2.99222 0.00005 0.00000 0.00268 0.00268 -2.98954 D10 0.01785 -0.00002 0.00000 -0.00035 -0.00035 0.01751 D11 -0.53099 0.00007 0.00000 -0.00280 -0.00280 -0.53379 D12 2.59190 0.00011 0.00000 -0.00109 -0.00109 2.59081 D13 2.88302 -0.00013 0.00000 -0.00052 -0.00052 2.88250 D14 -0.27727 -0.00009 0.00000 0.00118 0.00118 -0.27609 D15 1.19695 -0.00022 0.00000 -0.00238 -0.00238 1.19457 D16 -1.96334 -0.00018 0.00000 -0.00067 -0.00067 -1.96401 D17 0.90268 -0.00015 0.00000 -0.00495 -0.00495 0.89773 D18 -1.19268 -0.00032 0.00000 -0.00469 -0.00469 -1.19737 D19 3.04078 -0.00016 0.00000 -0.00476 -0.00476 3.03603 D20 0.07740 -0.00007 0.00000 -0.00572 -0.00572 0.07168 D21 -3.07060 0.00000 0.00000 -0.00437 -0.00437 -3.07497 D22 -3.04479 -0.00011 0.00000 -0.00749 -0.00748 -3.05227 D23 0.09040 -0.00004 0.00000 -0.00613 -0.00613 0.08427 D24 0.02807 -0.00002 0.00000 -0.00119 -0.00119 0.02688 D25 -3.11051 -0.00001 0.00000 -0.00113 -0.00113 -3.11164 D26 -3.13392 0.00003 0.00000 0.00065 0.00065 -3.13326 D27 0.01070 0.00004 0.00000 0.00071 0.00071 0.01141 D28 0.40286 -0.00006 0.00000 0.01115 0.01115 0.41400 D29 -3.09552 0.00019 0.00000 0.00514 0.00514 -3.09038 D30 -2.73246 -0.00013 0.00000 0.00983 0.00982 -2.72264 D31 0.05235 0.00013 0.00000 0.00382 0.00382 0.05617 D32 0.00020 -0.00004 0.00000 -0.00083 -0.00083 -0.00063 D33 -3.12838 -0.00004 0.00000 -0.00052 -0.00052 -3.12890 D34 3.13501 0.00003 0.00000 0.00060 0.00060 3.13560 D35 0.00642 0.00003 0.00000 0.00091 0.00091 0.00733 D36 -0.46156 0.00010 0.00000 -0.00814 -0.00813 -0.46969 D37 2.81306 0.00018 0.00000 -0.00516 -0.00516 2.80790 D38 3.04913 -0.00017 0.00000 -0.00209 -0.00209 3.04705 D39 0.04057 -0.00010 0.00000 0.00089 0.00089 0.04145 D40 -1.85388 -0.00042 0.00000 -0.00382 -0.00382 -1.85771 Item Value Threshold Converged? Maximum Force 0.001013 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.022676 0.001800 NO RMS Displacement 0.005364 0.001200 NO Predicted change in Energy= 5.080799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566543 1.047478 0.001343 2 6 0 -1.790633 1.120309 -1.147923 3 6 0 -0.923196 2.308277 -1.376159 4 6 0 -1.427139 3.583796 -0.799000 5 6 0 -2.666654 3.467921 -0.002691 6 6 0 -3.012677 2.256180 0.579133 7 1 0 0.586874 1.261379 -2.464022 8 1 0 -2.945827 0.097130 0.363473 9 1 0 -1.592773 0.234149 -1.753799 10 6 0 0.233555 2.191651 -2.042173 11 1 0 -3.082285 4.398198 0.389300 12 1 0 -3.728795 2.223160 1.402832 13 1 0 0.911160 3.017079 -2.210877 14 6 0 -0.813462 4.764084 -0.971229 15 1 0 0.095007 4.888803 -1.540460 16 1 0 -1.171661 5.688112 -0.543770 17 16 0 -3.898534 3.049392 -1.903252 18 8 0 -3.154062 1.851886 -2.324240 19 8 0 -5.251323 3.145723 -1.450789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388579 0.000000 3 C 2.487511 1.488558 0.000000 4 C 2.893388 2.514487 1.487958 0.000000 5 C 2.422515 2.755042 2.504164 1.477813 0.000000 6 C 1.412032 2.401315 2.862133 2.485104 1.388008 7 H 4.008468 2.721132 2.135358 3.496022 4.638149 8 H 1.085429 2.160020 3.465043 3.976756 3.402094 9 H 2.165699 1.091564 2.212001 3.487005 3.831042 10 C 3.650429 2.458616 1.339869 2.498289 3.768231 11 H 3.412305 3.843954 3.485152 2.194269 1.091706 12 H 2.167309 3.388083 3.949863 3.463670 2.157097 13 H 4.568113 3.468039 2.136356 2.789661 4.228487 14 C 4.222836 3.776663 2.491385 1.341396 2.460168 15 H 4.921055 4.232171 2.779002 2.137695 3.465604 16 H 4.876302 4.648974 3.489684 2.135078 2.730755 17 S 3.067465 2.955525 3.111224 2.759121 2.303221 18 O 2.529938 1.943673 2.466559 2.882383 2.870318 19 O 3.703966 4.021245 4.409033 3.903988 2.980153 6 7 8 9 10 6 C 0.000000 7 H 4.817384 0.000000 8 H 2.170823 4.672278 0.000000 9 H 3.398132 2.512067 2.516420 0.000000 10 C 4.172939 1.080832 4.503623 2.692665 0.000000 11 H 2.151540 5.607478 4.303309 4.914349 4.666444 12 H 1.091969 5.873890 2.492651 4.299194 5.250644 13 H 4.874383 1.803254 5.479938 3.771379 1.081175 14 C 3.678281 4.056885 5.301780 4.662623 2.976672 15 H 4.591413 3.775329 5.985964 4.955796 2.746914 16 H 4.053197 5.135736 5.935472 5.602430 4.055253 17 S 2.752483 4.861105 3.842075 3.642041 4.222461 18 O 2.934794 3.789834 3.216571 2.319504 3.416277 19 O 3.150144 6.217873 4.230931 4.685517 5.598560 11 12 13 14 15 11 H 0.000000 12 H 2.485158 0.000000 13 H 4.961453 5.934507 0.000000 14 C 2.670669 4.537800 2.750104 0.000000 15 H 3.749647 5.512720 2.149166 1.079303 0.000000 16 H 2.486963 4.725895 3.775156 1.079285 1.799092 17 S 2.782325 3.411988 4.819629 3.650549 4.411736 18 O 3.721849 3.789357 4.230432 3.973657 4.515930 19 O 3.107950 3.363386 6.210514 4.748019 5.624021 16 17 18 19 16 H 0.000000 17 S 4.030741 0.000000 18 O 4.670827 1.471561 0.000000 19 O 4.891838 1.429700 2.614467 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 -0.121894 -1.597882 1.186995 2 6 0 0.679821 -1.554171 0.054081 3 6 0 1.560104 -0.376745 -0.179539 4 6 0 1.052079 0.913796 0.359378 5 6 0 -0.205568 0.822518 1.130042 6 6 0 -0.572590 -0.374491 1.729234 7 1 0 3.086869 -1.455803 -1.211227 8 1 0 -0.515528 -2.537985 1.560380 9 1 0 0.885109 -2.454132 -0.528533 10 6 0 2.730549 -0.514644 -0.816950 11 1 0 -0.623520 1.763443 1.493082 12 1 0 -1.307032 -0.385641 2.537236 13 1 0 3.417283 0.302775 -0.987719 14 6 0 1.677376 2.086317 0.176228 15 1 0 2.599082 2.193303 -0.375048 16 1 0 1.316010 3.021382 0.576133 17 16 0 -1.397728 0.371747 -0.788391 18 8 0 -0.652182 -0.839018 -1.167470 19 8 0 -2.759553 0.486083 -0.368387 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5593384 0.9422564 0.8589592 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 347.7726068075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000426 0.000883 0.000155 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644095836310E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-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 0.000007948 0.000042800 0.000060032 2 6 -0.000034096 0.000025323 -0.000077869 3 6 -0.000012837 -0.000021358 0.000025700 4 6 0.000062683 0.000019966 -0.000026732 5 6 -0.000067434 0.000123372 -0.000047660 6 6 -0.000002116 -0.000190520 0.000091330 7 1 0.000000200 -0.000000299 -0.000000397 8 1 -0.000004160 -0.000002293 -0.000001759 9 1 -0.000017385 0.000016331 -0.000006465 10 6 0.000001697 0.000001466 0.000003890 11 1 0.000018998 0.000029182 0.000044770 12 1 0.000001722 -0.000002701 0.000004241 13 1 -0.000000072 -0.000000061 -0.000000375 14 6 -0.000002851 -0.000011431 0.000001591 15 1 0.000000269 0.000000100 -0.000001900 16 1 -0.000000019 0.000001329 0.000000823 17 16 -0.000033384 0.000056587 -0.000159583 18 8 0.000080703 -0.000086456 0.000028560 19 8 0.000000132 -0.000001339 0.000061803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190520 RMS 0.000049352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000177684 RMS 0.000045086 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 --- -0.06082 0.00152 0.00818 0.01067 0.01342 Eigenvalues --- 0.01692 0.01833 0.01934 0.01963 0.02080 Eigenvalues --- 0.02414 0.02849 0.04233 0.04416 0.04591 Eigenvalues --- 0.04787 0.06727 0.07791 0.08420 0.08528 Eigenvalues --- 0.08613 0.10177 0.10496 0.10693 0.10805 Eigenvalues --- 0.10946 0.13806 0.13917 0.14858 0.15525 Eigenvalues --- 0.17877 0.18625 0.26006 0.26258 0.26853 Eigenvalues --- 0.26933 0.27187 0.27899 0.27947 0.28095 Eigenvalues --- 0.28754 0.36922 0.37877 0.39003 0.45732 Eigenvalues --- 0.49591 0.57022 0.59326 0.70645 0.75553 Eigenvalues --- 0.76990 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 -0.77549 -0.19857 0.19482 0.18204 0.17848 D11 D30 D37 D4 D12 1 -0.16911 0.16723 -0.16634 0.14881 -0.14248 RFO step: Lambda0=3.128227985D-08 Lambda=-9.15796148D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067586 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62403 0.00006 0.00000 -0.00015 -0.00015 2.62388 R2 2.66835 -0.00004 0.00000 0.00015 0.00015 2.66850 R3 2.05116 0.00000 0.00000 0.00003 0.00003 2.05119 R4 2.81297 -0.00001 0.00000 -0.00007 -0.00007 2.81290 R5 2.06276 -0.00001 0.00000 -0.00005 -0.00005 2.06271 R6 3.67301 0.00000 0.00000 0.00029 0.00029 3.67330 R7 2.81183 0.00004 0.00000 0.00003 0.00003 2.81186 R8 2.53199 0.00000 0.00000 0.00001 0.00001 2.53200 R9 2.79266 0.00008 0.00000 0.00004 0.00004 2.79270 R10 2.53487 -0.00001 0.00000 0.00000 0.00000 2.53487 R11 2.62296 0.00015 0.00000 -0.00004 -0.00004 2.62292 R12 2.06302 0.00003 0.00000 0.00001 0.00001 2.06304 R13 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06351 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04247 R15 2.04313 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03959 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03956 R18 2.78085 0.00003 0.00000 -0.00023 -0.00023 2.78062 R19 2.70174 0.00002 0.00000 -0.00007 -0.00007 2.70167 A1 2.06045 0.00006 0.00000 0.00014 0.00014 2.06059 A2 2.11450 -0.00003 0.00000 -0.00004 -0.00004 2.11446 A3 2.09734 -0.00003 0.00000 -0.00014 -0.00014 2.09720 A4 2.08792 -0.00004 0.00000 -0.00016 -0.00016 2.08776 A5 2.11542 -0.00001 0.00000 0.00011 0.00011 2.11553 A6 1.69983 0.00013 0.00000 0.00064 0.00064 1.70047 A7 2.04559 0.00004 0.00000 0.00013 0.00013 2.04572 A8 1.58639 0.00000 0.00000 0.00008 0.00008 1.58648 A9 1.66774 -0.00009 0.00000 -0.00103 -0.00103 1.66672 A10 2.01229 0.00002 0.00000 0.00012 0.00012 2.01241 A11 2.10580 -0.00001 0.00000 -0.00004 -0.00004 2.10576 A12 2.16496 -0.00001 0.00000 -0.00007 -0.00007 2.16489 A13 2.01071 0.00002 0.00000 0.00006 0.00006 2.01077 A14 2.15259 -0.00001 0.00000 -0.00004 -0.00004 2.15255 A15 2.11987 0.00000 0.00000 -0.00002 -0.00002 2.11985 A16 2.09835 -0.00005 0.00000 -0.00008 -0.00008 2.09827 A17 2.03308 0.00002 0.00000 0.00005 0.00005 2.03312 A18 2.09266 0.00002 0.00000 0.00011 0.00011 2.09277 A19 2.09094 -0.00002 0.00000 0.00004 0.00004 2.09098 A20 2.08286 0.00001 0.00000 -0.00007 -0.00007 2.08279 A21 2.10143 0.00001 0.00000 0.00002 0.00002 2.10146 A22 2.15453 0.00000 0.00000 -0.00001 -0.00001 2.15452 A23 2.15578 0.00000 0.00000 0.00001 0.00001 2.15579 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00002 0.00002 2.15854 A26 2.15392 0.00000 0.00000 -0.00002 -0.00002 2.15390 A27 1.97067 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24472 0.00002 0.00000 0.00027 0.00027 2.24499 A29 2.08063 0.00018 0.00000 0.00025 0.00025 2.08088 D1 0.51182 0.00001 0.00000 -0.00001 -0.00001 0.51180 D2 -2.91572 -0.00002 0.00000 0.00033 0.00033 -2.91539 D3 -1.15100 -0.00005 0.00000 -0.00046 -0.00046 -1.15146 D4 -2.78762 0.00003 0.00000 -0.00031 -0.00031 -2.78793 D5 0.06803 0.00000 0.00000 0.00003 0.00003 0.06806 D6 1.83275 -0.00004 0.00000 -0.00075 -0.00075 1.83199 D7 -0.00418 0.00001 0.00000 -0.00016 -0.00016 -0.00434 D8 3.00286 0.00002 0.00000 -0.00022 -0.00022 3.00264 D9 -2.98954 -0.00001 0.00000 0.00012 0.00012 -2.98941 D10 0.01751 0.00000 0.00000 0.00006 0.00006 0.01757 D11 -0.53379 -0.00002 0.00000 -0.00002 -0.00002 -0.53381 D12 2.59081 -0.00004 0.00000 -0.00005 -0.00005 2.59076 D13 2.88250 0.00002 0.00000 -0.00034 -0.00034 2.88216 D14 -0.27609 0.00000 0.00000 -0.00038 -0.00038 -0.27646 D15 1.19457 0.00012 0.00000 0.00076 0.00076 1.19533 D16 -1.96401 0.00011 0.00000 0.00072 0.00072 -1.96329 D17 0.89773 0.00005 0.00000 0.00065 0.00065 0.89838 D18 -1.19737 0.00008 0.00000 0.00074 0.00074 -1.19663 D19 3.03603 0.00004 0.00000 0.00067 0.00067 3.03670 D20 0.07168 0.00003 0.00000 0.00021 0.00021 0.07189 D21 -3.07497 0.00000 0.00000 -0.00013 -0.00013 -3.07510 D22 -3.05227 0.00004 0.00000 0.00024 0.00024 -3.05203 D23 0.08427 0.00002 0.00000 -0.00009 -0.00009 0.08417 D24 0.02688 0.00001 0.00000 0.00001 0.00001 0.02689 D25 -3.11164 0.00001 0.00000 0.00006 0.00006 -3.11158 D26 -3.13326 -0.00001 0.00000 -0.00002 -0.00002 -3.13328 D27 0.01141 -0.00001 0.00000 0.00002 0.00002 0.01143 D28 0.41400 -0.00001 0.00000 -0.00037 -0.00037 0.41364 D29 -3.09038 -0.00004 0.00000 -0.00011 -0.00011 -3.09049 D30 -2.72264 0.00001 0.00000 -0.00003 -0.00003 -2.72267 D31 0.05617 -0.00001 0.00000 0.00022 0.00022 0.05639 D32 -0.00063 0.00001 0.00000 0.00019 0.00019 -0.00043 D33 -3.12890 0.00001 0.00000 0.00016 0.00016 -3.12874 D34 3.13560 -0.00001 0.00000 -0.00016 -0.00016 3.13544 D35 0.00733 -0.00001 0.00000 -0.00020 -0.00020 0.00713 D36 -0.46969 -0.00001 0.00000 0.00035 0.00035 -0.46934 D37 2.80790 -0.00001 0.00000 0.00042 0.00042 2.80832 D38 3.04705 0.00002 0.00000 0.00010 0.00010 3.04714 D39 0.04145 0.00002 0.00000 0.00017 0.00017 0.04162 D40 -1.85771 0.00012 0.00000 0.00247 0.00247 -1.85524 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.004541 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-4.422570D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566346 1.047546 0.001627 2 6 0 -1.790749 1.120303 -1.147758 3 6 0 -0.923467 2.308327 -1.376061 4 6 0 -1.427299 3.583872 -0.798827 5 6 0 -2.666543 3.468065 -0.002048 6 6 0 -3.012457 2.256246 0.579628 7 1 0 0.586512 1.261515 -2.464136 8 1 0 -2.945765 0.097221 0.363724 9 1 0 -1.593224 0.234255 -1.753856 10 6 0 0.233211 2.191767 -2.042228 11 1 0 -3.082032 4.398347 0.390099 12 1 0 -3.728530 2.223050 1.403350 13 1 0 0.910778 3.017214 -2.210973 14 6 0 -0.813516 4.764098 -0.971089 15 1 0 0.094831 4.888774 -1.540521 16 1 0 -1.171530 5.688127 -0.543473 17 16 0 -3.898431 3.048997 -1.905655 18 8 0 -3.153989 1.851065 -2.325055 19 8 0 -5.250420 3.145919 -1.451050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388500 0.000000 3 C 2.487297 1.488523 0.000000 4 C 2.893286 2.514562 1.487972 0.000000 5 C 2.422595 2.755296 2.504240 1.477833 0.000000 6 C 1.412109 2.401416 2.862046 2.485046 1.387988 7 H 4.008277 2.721059 2.135359 3.496002 4.638222 8 H 1.085445 2.159939 3.464900 3.976681 3.402109 9 H 2.165671 1.091537 2.212031 3.487054 3.831237 10 C 3.650220 2.458562 1.339877 2.498259 3.768268 11 H 3.412434 3.844215 3.485242 2.194324 1.091712 12 H 2.167327 3.388096 3.949782 3.463680 2.157087 13 H 4.567886 3.467989 2.136365 2.789599 4.228456 14 C 4.222719 3.776697 2.491366 1.341394 2.460173 15 H 4.920886 4.232145 2.778972 2.137700 3.465616 16 H 4.876232 4.649044 3.489669 2.135068 2.730728 17 S 3.068873 2.955773 3.111185 2.760009 2.305838 18 O 2.530695 1.943827 2.466760 2.883306 2.872048 19 O 3.703741 4.020502 4.407914 3.903006 2.979901 6 7 8 9 10 6 C 0.000000 7 H 4.817319 0.000000 8 H 2.170817 4.672189 0.000000 9 H 3.398207 2.512173 2.516404 0.000000 10 C 4.172846 1.080831 4.503511 2.692746 0.000000 11 H 2.151595 5.607548 4.303364 4.914546 4.666482 12 H 1.091962 5.873805 2.492527 4.299161 5.250560 13 H 4.874248 1.803252 5.479813 3.771452 1.081173 14 C 3.678232 4.056767 5.301694 4.662634 2.976553 15 H 4.591347 3.775159 5.985846 4.955764 2.746764 16 H 4.053168 5.135616 5.935414 5.602462 4.055133 17 S 2.755002 4.860217 3.843258 3.641400 4.221843 18 O 2.936220 3.789229 3.216964 2.318691 3.416020 19 O 3.150183 6.216679 4.230768 4.684503 5.597331 11 12 13 14 15 11 H 0.000000 12 H 2.485267 0.000000 13 H 4.961416 5.934409 0.000000 14 C 2.670726 4.537863 2.749929 0.000000 15 H 3.749703 5.512762 2.148957 1.079300 0.000000 16 H 2.486988 4.726005 3.774963 1.079286 1.799094 17 S 2.785272 3.414758 4.818996 3.651258 4.411830 18 O 3.723693 3.790709 4.230278 3.974519 4.516415 19 O 3.108104 3.363843 6.209220 4.747103 5.622922 16 17 18 19 16 H 0.000000 17 S 4.031939 0.000000 18 O 4.671962 1.471439 0.000000 19 O 4.891202 1.429663 2.614490 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 -0.121525 -1.597454 1.188040 2 6 0 0.679374 -1.554185 0.054630 3 6 0 1.559604 -0.376906 -0.179700 4 6 0 1.052160 0.913860 0.359266 5 6 0 -0.204892 0.823034 1.130993 6 6 0 -0.571741 -0.373872 1.730449 7 1 0 3.085625 -1.456358 -1.212077 8 1 0 -0.515287 -2.537389 1.561756 9 1 0 0.883909 -2.454191 -0.528128 10 6 0 2.729666 -0.515076 -0.817770 11 1 0 -0.622376 1.764113 1.494192 12 1 0 -1.305774 -0.384907 2.538814 13 1 0 3.416430 0.302207 -0.989056 14 6 0 1.677685 2.086171 0.175566 15 1 0 2.599043 2.192838 -0.376350 16 1 0 1.316847 3.021383 0.575609 17 16 0 -1.397947 0.371483 -0.789842 18 8 0 -0.652853 -0.839881 -1.167420 19 8 0 -2.758804 0.486774 -0.367097 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5583265 0.9421515 0.8591341 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 347.7577593762 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000161 -0.000126 0.000074 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644068678935E-02 A.U. after 13 cycles NFock= 12 Conv=0.65D-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 0.000005770 -0.000018489 -0.000038273 2 6 0.000027089 -0.000010326 0.000056303 3 6 -0.000006292 0.000002290 -0.000005756 4 6 -0.000014822 -0.000004535 0.000001000 5 6 0.000027314 -0.000013484 0.000014680 6 6 -0.000009850 0.000043647 -0.000033445 7 1 -0.000000165 0.000000009 -0.000000417 8 1 -0.000001942 0.000001200 -0.000001210 9 1 0.000005334 -0.000000253 0.000000349 10 6 0.000002283 -0.000001515 0.000004581 11 1 -0.000002243 -0.000008089 -0.000007844 12 1 -0.000001120 -0.000000340 -0.000000625 13 1 0.000000135 0.000000113 0.000000507 14 6 -0.000002459 0.000003283 -0.000008458 15 1 -0.000000618 0.000000060 0.000000285 16 1 -0.000000081 -0.000000506 -0.000000304 17 16 0.000030178 -0.000027887 0.000066661 18 8 -0.000048893 0.000033299 -0.000025367 19 8 -0.000009620 0.000001522 -0.000022667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066661 RMS 0.000019469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091132 RMS 0.000018304 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 --- -0.06158 0.00137 0.00796 0.01063 0.01275 Eigenvalues --- 0.01679 0.01739 0.01912 0.01938 0.02023 Eigenvalues --- 0.02393 0.02854 0.04205 0.04416 0.04581 Eigenvalues --- 0.04980 0.06754 0.07800 0.08528 0.08574 Eigenvalues --- 0.08781 0.10178 0.10496 0.10697 0.10806 Eigenvalues --- 0.10947 0.13813 0.14390 0.14858 0.15561 Eigenvalues --- 0.17921 0.19779 0.26009 0.26267 0.26853 Eigenvalues --- 0.26934 0.27210 0.27923 0.27947 0.28097 Eigenvalues --- 0.28921 0.36969 0.37938 0.39082 0.45822 Eigenvalues --- 0.49739 0.57077 0.59394 0.71605 0.75561 Eigenvalues --- 0.77041 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 -0.77765 -0.19764 0.19415 0.17755 0.17735 D37 D11 D30 D4 R2 1 -0.16855 -0.16400 0.15848 0.15364 -0.14103 RFO step: Lambda0=1.153156323D-08 Lambda=-1.85014106D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00166993 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62388 -0.00004 0.00000 0.00006 0.00006 2.62394 R2 2.66850 0.00002 0.00000 -0.00008 -0.00008 2.66843 R3 2.05119 0.00000 0.00000 -0.00002 -0.00002 2.05118 R4 2.81290 0.00000 0.00000 0.00003 0.00003 2.81293 R5 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R6 3.67330 0.00001 0.00000 -0.00047 -0.00047 3.67283 R7 2.81186 -0.00001 0.00000 -0.00002 -0.00002 2.81184 R8 2.53200 0.00000 0.00000 -0.00002 -0.00002 2.53198 R9 2.79270 -0.00003 0.00000 -0.00001 -0.00001 2.79269 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62292 -0.00002 0.00000 0.00006 0.00006 2.62297 R12 2.06304 -0.00001 0.00000 -0.00001 -0.00001 2.06303 R13 2.06351 0.00000 0.00000 0.00001 0.00001 2.06352 R14 2.04247 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78062 -0.00002 0.00000 0.00015 0.00015 2.78076 R19 2.70167 0.00000 0.00000 0.00005 0.00005 2.70172 A1 2.06059 -0.00002 0.00000 -0.00011 -0.00011 2.06048 A2 2.11446 0.00001 0.00000 0.00005 0.00005 2.11451 A3 2.09720 0.00001 0.00000 0.00006 0.00006 2.09726 A4 2.08776 0.00002 0.00000 -0.00012 -0.00012 2.08764 A5 2.11553 0.00001 0.00000 0.00010 0.00010 2.11564 A6 1.70047 -0.00006 0.00000 -0.00024 -0.00024 1.70023 A7 2.04572 -0.00002 0.00000 -0.00005 -0.00005 2.04567 A8 1.58648 0.00001 0.00000 0.00046 0.00046 1.58694 A9 1.66672 0.00003 0.00000 0.00003 0.00003 1.66675 A10 2.01241 0.00000 0.00000 -0.00005 -0.00005 2.01235 A11 2.10576 0.00000 0.00000 0.00002 0.00002 2.10578 A12 2.16489 0.00000 0.00000 0.00003 0.00003 2.16491 A13 2.01077 -0.00001 0.00000 -0.00006 -0.00006 2.01071 A14 2.15255 0.00000 0.00000 -0.00002 -0.00002 2.15253 A15 2.11985 0.00001 0.00000 0.00008 0.00008 2.11994 A16 2.09827 0.00001 0.00000 0.00020 0.00020 2.09847 A17 2.03312 0.00000 0.00000 -0.00005 -0.00005 2.03308 A18 2.09277 0.00000 0.00000 -0.00009 -0.00009 2.09267 A19 2.09098 0.00001 0.00000 0.00007 0.00007 2.09106 A20 2.08279 0.00000 0.00000 0.00000 0.00000 2.08279 A21 2.10146 0.00000 0.00000 -0.00006 -0.00006 2.10139 A22 2.15452 0.00000 0.00000 0.00001 0.00001 2.15454 A23 2.15579 0.00000 0.00000 -0.00001 -0.00001 2.15577 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24499 -0.00001 0.00000 -0.00018 -0.00018 2.24481 A29 2.08088 -0.00009 0.00000 -0.00018 -0.00018 2.08070 D1 0.51180 -0.00001 0.00000 0.00017 0.00017 0.51197 D2 -2.91539 0.00001 0.00000 -0.00012 -0.00012 -2.91551 D3 -1.15146 0.00001 0.00000 -0.00021 -0.00021 -1.15166 D4 -2.78793 -0.00001 0.00000 0.00015 0.00015 -2.78778 D5 0.06806 0.00000 0.00000 -0.00013 -0.00013 0.06793 D6 1.83199 0.00001 0.00000 -0.00022 -0.00022 1.83177 D7 -0.00434 0.00000 0.00000 0.00041 0.00041 -0.00393 D8 3.00264 0.00000 0.00000 0.00045 0.00045 3.00310 D9 -2.98941 0.00000 0.00000 0.00043 0.00043 -2.98898 D10 0.01757 0.00000 0.00000 0.00047 0.00047 0.01804 D11 -0.53381 0.00001 0.00000 -0.00153 -0.00153 -0.53534 D12 2.59076 0.00001 0.00000 -0.00185 -0.00185 2.58891 D13 2.88216 -0.00001 0.00000 -0.00128 -0.00128 2.88087 D14 -0.27646 -0.00001 0.00000 -0.00160 -0.00160 -0.27807 D15 1.19533 -0.00005 0.00000 -0.00156 -0.00156 1.19378 D16 -1.96329 -0.00005 0.00000 -0.00187 -0.00187 -1.96516 D17 0.89838 -0.00002 0.00000 -0.00043 -0.00043 0.89795 D18 -1.19663 -0.00003 0.00000 -0.00036 -0.00036 -1.19699 D19 3.03670 -0.00002 0.00000 -0.00037 -0.00037 3.03633 D20 0.07189 -0.00001 0.00000 0.00213 0.00213 0.07402 D21 -3.07510 0.00000 0.00000 0.00243 0.00243 -3.07267 D22 -3.05203 -0.00001 0.00000 0.00246 0.00246 -3.04956 D23 0.08417 -0.00001 0.00000 0.00276 0.00276 0.08693 D24 0.02689 0.00000 0.00000 0.00029 0.00029 0.02718 D25 -3.11158 0.00000 0.00000 0.00032 0.00032 -3.11127 D26 -3.13328 0.00000 0.00000 -0.00006 -0.00006 -3.13334 D27 0.01143 0.00000 0.00000 -0.00003 -0.00003 0.01140 D28 0.41364 -0.00001 0.00000 -0.00165 -0.00165 0.41198 D29 -3.09049 0.00001 0.00000 -0.00150 -0.00150 -3.09199 D30 -2.72267 -0.00001 0.00000 -0.00194 -0.00194 -2.72461 D31 0.05639 0.00000 0.00000 -0.00179 -0.00179 0.05459 D32 -0.00043 0.00000 0.00000 0.00002 0.00002 -0.00041 D33 -3.12874 0.00000 0.00000 -0.00002 -0.00002 -3.12876 D34 3.13544 0.00000 0.00000 0.00033 0.00033 3.13577 D35 0.00713 0.00000 0.00000 0.00029 0.00029 0.00742 D36 -0.46934 0.00001 0.00000 0.00031 0.00031 -0.46903 D37 2.80832 0.00001 0.00000 0.00026 0.00026 2.80859 D38 3.04714 0.00000 0.00000 0.00014 0.00014 3.04728 D39 0.04162 -0.00001 0.00000 0.00010 0.00010 0.04172 D40 -1.85524 -0.00005 0.00000 -0.00027 -0.00027 -1.85550 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005562 0.001800 NO RMS Displacement 0.001670 0.001200 NO Predicted change in Energy=-8.674202D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566732 1.047231 0.000684 2 6 0 -1.791168 1.120485 -1.148730 3 6 0 -0.923213 2.308247 -1.375943 4 6 0 -1.427371 3.583884 -0.799225 5 6 0 -2.666049 3.467832 -0.001614 6 6 0 -3.012129 2.255756 0.579502 7 1 0 0.587944 1.260957 -2.461916 8 1 0 -2.946613 0.096848 0.362119 9 1 0 -1.593964 0.234837 -1.755529 10 6 0 0.234389 2.191296 -2.040412 11 1 0 -3.081008 4.397974 0.391416 12 1 0 -3.727841 2.222384 1.403540 13 1 0 0.912545 3.016492 -2.208030 14 6 0 -0.814495 4.764372 -0.972925 15 1 0 0.093259 4.889189 -1.543267 16 1 0 -1.172729 5.688502 -0.545714 17 16 0 -3.898691 3.049899 -1.904008 18 8 0 -3.154387 1.852331 -2.324963 19 8 0 -5.250713 3.146191 -1.449286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388531 0.000000 3 C 2.487251 1.488539 0.000000 4 C 2.893546 2.514525 1.487961 0.000000 5 C 2.422639 2.755236 2.504175 1.477827 0.000000 6 C 1.412070 2.401327 2.861833 2.485210 1.388018 7 H 4.007749 2.721095 2.135357 3.496001 4.638087 8 H 1.085436 2.159988 3.464865 3.976963 3.402139 9 H 2.165767 1.091544 2.212018 3.486888 3.831167 10 C 3.649827 2.458579 1.339865 2.498258 3.768127 11 H 3.412423 3.844174 3.485197 2.194284 1.091709 12 H 2.167294 3.388062 3.949536 3.463815 2.157081 13 H 4.567469 3.467999 2.136349 2.789601 4.228275 14 C 4.223197 3.776600 2.491344 1.341395 2.460226 15 H 4.921380 4.232003 2.778934 2.137694 3.465650 16 H 4.876802 4.648965 3.489651 2.135071 2.730829 17 S 3.068004 2.955459 3.111651 2.759186 2.305033 18 O 2.530249 1.943577 2.467111 2.882488 2.871631 19 O 3.702945 4.020232 4.408489 3.902831 2.979881 6 7 8 9 10 6 C 0.000000 7 H 4.816676 0.000000 8 H 2.170814 4.671553 0.000000 9 H 3.398187 2.512494 2.516572 0.000000 10 C 4.172287 1.080832 4.503070 2.692910 0.000000 11 H 2.151562 5.607458 4.303325 4.914508 4.666377 12 H 1.091969 5.872996 2.492545 4.299243 5.249860 13 H 4.873614 1.803255 5.479332 3.771598 1.081175 14 C 3.678692 4.056827 5.302268 4.662267 2.976644 15 H 4.591791 3.775275 5.986472 4.955277 2.746943 16 H 4.053794 5.135655 5.936111 5.602103 4.055188 17 S 2.753993 4.862249 3.842173 3.641208 4.223524 18 O 2.935797 3.791243 3.216411 2.318505 3.417553 19 O 3.149621 6.218475 4.229486 4.684184 5.598892 11 12 13 14 15 11 H 0.000000 12 H 2.485151 0.000000 13 H 4.961258 5.933567 0.000000 14 C 2.670722 4.538377 2.750134 0.000000 15 H 3.749702 5.513285 2.149450 1.079299 0.000000 16 H 2.487007 4.726749 3.775089 1.079285 1.799094 17 S 2.784759 3.413772 4.820948 3.649465 4.410078 18 O 3.723492 3.790451 4.231889 3.972793 4.514506 19 O 3.108498 3.363208 6.211140 4.746099 5.621824 16 17 18 19 16 H 0.000000 17 S 4.029647 0.000000 18 O 4.670000 1.471517 0.000000 19 O 4.889759 1.429687 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 -0.121580 -1.599181 1.185223 2 6 0 0.679746 -1.553981 0.052150 3 6 0 1.560184 -0.376325 -0.179588 4 6 0 1.051612 0.913785 0.359856 5 6 0 -0.205177 0.821426 1.131818 6 6 0 -0.571887 -0.376478 1.729432 7 1 0 3.088258 -1.454549 -1.210206 8 1 0 -0.515519 -2.539716 1.557215 9 1 0 0.884633 -2.452956 -0.532087 10 6 0 2.731460 -0.513722 -0.815571 11 1 0 -0.622732 1.761847 1.496626 12 1 0 -1.305902 -0.388781 2.537805 13 1 0 3.418486 0.303803 -0.984652 14 6 0 1.675807 2.086791 0.176063 15 1 0 2.596776 2.194523 -0.376291 16 1 0 1.314165 3.021554 0.576424 17 16 0 -1.397993 0.372309 -0.788770 18 8 0 -0.652290 -0.838025 -1.168742 19 8 0 -2.759118 0.485954 -0.366359 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5590564 0.9422914 0.8589712 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 347.7669402034 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000562 0.000094 -0.000186 Ang= -0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644063097906E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-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 -0.000002914 0.000007085 0.000003655 2 6 -0.000001446 -0.000000696 -0.000019724 3 6 -0.000006104 -0.000001229 -0.000003856 4 6 0.000013022 -0.000001779 0.000015445 5 6 -0.000002630 0.000010810 -0.000020622 6 6 0.000000950 -0.000022711 0.000019799 7 1 0.000000140 -0.000000062 -0.000000209 8 1 0.000003422 -0.000001176 0.000002508 9 1 0.000001957 -0.000002222 0.000007397 10 6 -0.000000109 -0.000001032 -0.000002183 11 1 -0.000002262 0.000002258 -0.000000034 12 1 -0.000000329 0.000000220 0.000001424 13 1 0.000000112 0.000000253 -0.000000361 14 6 -0.000002046 0.000000831 -0.000000984 15 1 0.000000359 0.000000208 -0.000000089 16 1 0.000000304 0.000000310 0.000000096 17 16 -0.000005655 0.000009886 -0.000006289 18 8 0.000008373 -0.000001826 0.000007067 19 8 -0.000005143 0.000000871 -0.000003039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022711 RMS 0.000007038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044470 RMS 0.000006489 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 --- -0.05743 0.00193 0.00773 0.01066 0.01183 Eigenvalues --- 0.01660 0.01761 0.01912 0.01940 0.02042 Eigenvalues --- 0.02411 0.02859 0.04152 0.04415 0.04559 Eigenvalues --- 0.05032 0.06783 0.07805 0.08528 0.08574 Eigenvalues --- 0.08780 0.10179 0.10496 0.10697 0.10806 Eigenvalues --- 0.10947 0.13818 0.14384 0.14859 0.15577 Eigenvalues --- 0.17930 0.19775 0.26009 0.26270 0.26853 Eigenvalues --- 0.26934 0.27211 0.27925 0.27947 0.28098 Eigenvalues --- 0.28959 0.36961 0.37949 0.39090 0.45834 Eigenvalues --- 0.49767 0.57089 0.59374 0.71916 0.75563 Eigenvalues --- 0.77064 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 -0.78312 -0.19097 0.18885 0.18131 0.17920 D11 D37 D30 D4 D12 1 -0.16749 -0.15830 0.15667 0.14489 -0.14007 RFO step: Lambda0=4.741593264D-10 Lambda=-3.44393068D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00059645 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00001 0.00000 -0.00001 -0.00001 2.62394 R2 2.66843 -0.00001 0.00000 0.00001 0.00001 2.66843 R3 2.05118 0.00000 0.00000 0.00001 0.00001 2.05118 R4 2.81293 0.00000 0.00000 -0.00002 -0.00002 2.81291 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67283 0.00001 0.00000 0.00019 0.00019 3.67302 R7 2.81184 0.00000 0.00000 0.00001 0.00001 2.81185 R8 2.53198 0.00000 0.00000 0.00001 0.00001 2.53199 R9 2.79269 0.00000 0.00000 0.00001 0.00001 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62297 0.00002 0.00000 0.00001 0.00001 2.62299 R12 2.06303 0.00000 0.00000 0.00001 0.00001 2.06304 R13 2.06352 0.00000 0.00000 -0.00001 -0.00001 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78076 0.00001 0.00000 -0.00004 -0.00004 2.78072 R19 2.70172 0.00000 0.00000 -0.00001 -0.00001 2.70170 A1 2.06048 0.00001 0.00000 0.00005 0.00005 2.06053 A2 2.11451 0.00000 0.00000 -0.00002 -0.00002 2.11448 A3 2.09726 0.00000 0.00000 -0.00001 -0.00001 2.09725 A4 2.08764 0.00000 0.00000 0.00004 0.00004 2.08768 A5 2.11564 0.00000 0.00000 -0.00007 -0.00007 2.11556 A6 1.70023 0.00002 0.00000 0.00003 0.00003 1.70026 A7 2.04567 0.00000 0.00000 0.00003 0.00003 2.04570 A8 1.58694 -0.00001 0.00000 -0.00020 -0.00020 1.58674 A9 1.66675 0.00000 0.00000 0.00017 0.00017 1.66692 A10 2.01235 0.00000 0.00000 0.00002 0.00002 2.01237 A11 2.10578 0.00000 0.00000 -0.00001 -0.00001 2.10577 A12 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16491 A13 2.01071 0.00000 0.00000 0.00002 0.00002 2.01073 A14 2.15253 0.00000 0.00000 0.00001 0.00001 2.15254 A15 2.11994 0.00000 0.00000 -0.00003 -0.00003 2.11991 A16 2.09847 0.00000 0.00000 -0.00008 -0.00008 2.09839 A17 2.03308 0.00000 0.00000 0.00002 0.00002 2.03309 A18 2.09267 0.00000 0.00000 0.00002 0.00002 2.09269 A19 2.09106 -0.00001 0.00000 -0.00005 -0.00005 2.09101 A20 2.08279 0.00000 0.00000 0.00002 0.00002 2.08281 A21 2.10139 0.00000 0.00000 0.00002 0.00002 2.10142 A22 2.15454 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15577 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24481 0.00000 0.00000 0.00007 0.00007 2.24489 A29 2.08070 0.00004 0.00000 0.00012 0.00012 2.08081 D1 0.51197 0.00000 0.00000 -0.00006 -0.00006 0.51191 D2 -2.91551 0.00000 0.00000 -0.00006 -0.00006 -2.91557 D3 -1.15166 0.00000 0.00000 0.00015 0.00015 -1.15151 D4 -2.78778 0.00000 0.00000 0.00004 0.00004 -2.78774 D5 0.06793 0.00000 0.00000 0.00004 0.00004 0.06796 D6 1.83177 0.00000 0.00000 0.00024 0.00024 1.83202 D7 -0.00393 0.00000 0.00000 -0.00012 -0.00012 -0.00405 D8 3.00310 0.00000 0.00000 -0.00012 -0.00012 3.00297 D9 -2.98898 0.00000 0.00000 -0.00021 -0.00021 -2.98920 D10 0.01804 0.00000 0.00000 -0.00022 -0.00022 0.01782 D11 -0.53534 0.00000 0.00000 0.00057 0.00057 -0.53477 D12 2.58891 0.00000 0.00000 0.00065 0.00065 2.58956 D13 2.88087 0.00000 0.00000 0.00059 0.00059 2.88146 D14 -0.27807 0.00000 0.00000 0.00067 0.00067 -0.27740 D15 1.19378 0.00001 0.00000 0.00049 0.00049 1.19427 D16 -1.96516 0.00001 0.00000 0.00057 0.00057 -1.96459 D17 0.89795 0.00000 0.00000 0.00022 0.00022 0.89817 D18 -1.19699 0.00000 0.00000 0.00020 0.00021 -1.19679 D19 3.03633 0.00000 0.00000 0.00019 0.00019 3.03652 D20 0.07402 0.00000 0.00000 -0.00082 -0.00082 0.07320 D21 -3.07267 0.00000 0.00000 -0.00076 -0.00076 -3.07343 D22 -3.04956 0.00000 0.00000 -0.00091 -0.00091 -3.05047 D23 0.08693 0.00000 0.00000 -0.00084 -0.00084 0.08609 D24 0.02718 0.00000 0.00000 -0.00006 -0.00006 0.02712 D25 -3.11127 0.00000 0.00000 -0.00009 -0.00009 -3.11136 D26 -3.13334 0.00000 0.00000 0.00003 0.00003 -3.13331 D27 0.01140 0.00000 0.00000 0.00000 0.00000 0.01140 D28 0.41198 0.00001 0.00000 0.00068 0.00068 0.41267 D29 -3.09199 0.00000 0.00000 0.00055 0.00055 -3.09145 D30 -2.72461 0.00000 0.00000 0.00062 0.00062 -2.72399 D31 0.05459 0.00000 0.00000 0.00049 0.00049 0.05508 D32 -0.00041 0.00000 0.00000 -0.00011 -0.00011 -0.00052 D33 -3.12876 0.00000 0.00000 -0.00006 -0.00006 -3.12882 D34 3.13577 0.00000 0.00000 -0.00004 -0.00004 3.13573 D35 0.00742 0.00000 0.00000 0.00000 0.00000 0.00743 D36 -0.46903 -0.00001 0.00000 -0.00018 -0.00018 -0.46922 D37 2.80859 0.00000 0.00000 -0.00018 -0.00018 2.80840 D38 3.04728 0.00000 0.00000 -0.00004 -0.00004 3.04724 D39 0.04172 0.00000 0.00000 -0.00004 -0.00004 0.04168 D40 -1.85550 -0.00001 0.00000 -0.00048 -0.00048 -1.85598 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001953 0.001800 NO RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.698261D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566564 1.047295 0.001033 2 6 0 -1.790996 1.120388 -1.148383 3 6 0 -0.923297 2.308249 -1.375985 4 6 0 -1.427333 3.583840 -0.799044 5 6 0 -2.666238 3.467856 -0.001768 6 6 0 -3.012227 2.255857 0.579579 7 1 0 0.587436 1.261152 -2.462739 8 1 0 -2.946195 0.096911 0.362741 9 1 0 -1.593619 0.234565 -1.754861 10 6 0 0.233978 2.191448 -2.041060 11 1 0 -3.081392 4.398038 0.390969 12 1 0 -3.728031 2.222545 1.403534 13 1 0 0.911925 3.016737 -2.209064 14 6 0 -0.814213 4.764264 -0.972318 15 1 0 0.093731 4.889054 -1.542365 16 1 0 -1.172397 5.688357 -0.544986 17 16 0 -3.898542 3.049733 -1.904439 18 8 0 -3.154278 1.851980 -2.324865 19 8 0 -5.250715 3.146439 -1.450281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388527 0.000000 3 C 2.487271 1.488529 0.000000 4 C 2.893447 2.514534 1.487966 0.000000 5 C 2.422614 2.755245 2.504197 1.477832 0.000000 6 C 1.412074 2.401363 2.861923 2.485162 1.388025 7 H 4.007946 2.721082 2.135360 3.496005 4.638137 8 H 1.085440 2.159973 3.464867 3.976853 3.402133 9 H 2.165714 1.091538 2.212023 3.486958 3.831190 10 C 3.649969 2.458569 1.339870 2.498262 3.768180 11 H 3.412416 3.844180 3.485215 2.194303 1.091712 12 H 2.167309 3.388088 3.949634 3.463768 2.157099 13 H 4.567617 3.467992 2.136355 2.789604 4.228347 14 C 4.223033 3.776630 2.491356 1.341395 2.460211 15 H 4.921216 4.232051 2.778953 2.137696 3.465642 16 H 4.876608 4.648988 3.489662 2.135072 2.730801 17 S 3.068346 2.955629 3.111454 2.759355 2.305115 18 O 2.530362 1.943676 2.466948 2.882674 2.871588 19 O 3.703699 4.020657 4.408473 3.903035 2.980104 6 7 8 9 10 6 C 0.000000 7 H 4.816919 0.000000 8 H 2.170812 4.671760 0.000000 9 H 3.398187 2.512364 2.516475 0.000000 10 C 4.172498 1.080832 4.503204 2.692845 0.000000 11 H 2.151581 5.607496 4.303344 4.914526 4.666421 12 H 1.091965 5.873296 2.492557 4.299214 5.250116 13 H 4.873852 1.803254 5.479476 3.771542 1.081175 14 C 3.678553 4.056818 5.302067 4.662405 2.976625 15 H 4.591661 3.775249 5.986252 4.955458 2.746897 16 H 4.053601 5.135654 5.935874 5.602238 4.055182 17 S 2.754294 4.861555 3.842684 3.641457 4.222918 18 O 2.935829 3.790582 3.216643 2.318748 3.417025 19 O 3.150286 6.217989 4.230541 4.684670 5.598472 11 12 13 14 15 11 H 0.000000 12 H 2.485196 0.000000 13 H 4.961325 5.933869 0.000000 14 C 2.670725 4.538210 2.750080 0.000000 15 H 3.749705 5.513117 2.149302 1.079300 0.000000 16 H 2.487006 4.726505 3.775064 1.079285 1.799092 17 S 2.784701 3.414088 4.820216 3.649870 4.410492 18 O 3.723369 3.790445 4.231321 3.973246 4.515051 19 O 3.108483 3.363987 6.210532 4.746405 5.622125 16 17 18 19 16 H 0.000000 17 S 4.030176 0.000000 18 O 4.670504 1.471495 0.000000 19 O 4.890152 1.429680 2.614492 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 -0.121285 -1.598968 1.185841 2 6 0 0.679846 -1.554052 0.052625 3 6 0 1.560031 -0.376348 -0.179771 4 6 0 1.051707 0.913781 0.359875 5 6 0 -0.205169 0.821588 1.131725 6 6 0 -0.571721 -0.376172 1.729742 7 1 0 3.087487 -1.454529 -1.211355 8 1 0 -0.514940 -2.539455 1.558265 9 1 0 0.884770 -2.453254 -0.531240 10 6 0 2.730878 -0.513696 -0.816564 11 1 0 -0.622822 1.762089 1.496225 12 1 0 -1.305684 -0.388323 2.538160 13 1 0 3.417697 0.303881 -0.986231 14 6 0 1.676135 2.086696 0.176300 15 1 0 2.597193 2.194331 -0.375928 16 1 0 1.314636 3.021471 0.576763 17 16 0 -1.397993 0.372135 -0.788878 18 8 0 -0.652444 -0.838427 -1.168342 19 8 0 -2.759177 0.486260 -0.366814 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5587929 0.9422462 0.8590119 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 347.7630963960 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000068 -0.000042 0.000014 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061568840E-02 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 0.000000774 -0.000001484 -0.000002102 2 6 0.000001347 -0.000000303 0.000005914 3 6 -0.000000054 0.000000110 0.000000762 4 6 -0.000000735 0.000000241 -0.000001371 5 6 0.000000424 0.000001928 -0.000000688 6 6 -0.000001966 0.000000901 -0.000001799 7 1 -0.000000001 -0.000000010 0.000000004 8 1 -0.000000414 0.000000086 -0.000000270 9 1 -0.000000623 0.000000850 -0.000001241 10 6 -0.000000373 0.000000078 -0.000000601 11 1 -0.000000014 -0.000000263 0.000000001 12 1 -0.000000187 -0.000000054 -0.000000251 13 1 0.000000012 0.000000006 0.000000022 14 6 0.000000681 -0.000000098 0.000000735 15 1 -0.000000041 0.000000023 -0.000000007 16 1 -0.000000042 -0.000000018 -0.000000049 17 16 0.000001476 -0.000002360 0.000001777 18 8 -0.000002025 0.000000668 -0.000002703 19 8 0.000001760 -0.000000300 0.000001865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005914 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017011 RMS 0.000002264 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 --- -0.05684 0.00033 0.00813 0.01067 0.01172 Eigenvalues --- 0.01652 0.01763 0.01911 0.01941 0.02036 Eigenvalues --- 0.02406 0.02857 0.04128 0.04414 0.04552 Eigenvalues --- 0.05031 0.06785 0.07813 0.08528 0.08575 Eigenvalues --- 0.08774 0.10181 0.10495 0.10697 0.10807 Eigenvalues --- 0.10947 0.13825 0.14399 0.14859 0.15585 Eigenvalues --- 0.17934 0.19864 0.26008 0.26277 0.26853 Eigenvalues --- 0.26934 0.27215 0.27936 0.27947 0.28098 Eigenvalues --- 0.29124 0.36959 0.37948 0.39099 0.45840 Eigenvalues --- 0.49781 0.57082 0.59379 0.72029 0.75564 Eigenvalues --- 0.77071 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 -0.78422 -0.19080 0.18913 0.18260 0.17756 D11 D37 D30 D4 D12 1 -0.16829 -0.15688 0.15580 0.14495 -0.14134 RFO step: Lambda0=8.048992028D-12 Lambda=-1.64559792D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143889 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62394 0.00000 0.00000 -0.00002 -0.00002 2.62391 R2 2.66843 0.00000 0.00000 -0.00001 -0.00001 2.66842 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 -0.00002 -0.00002 2.81290 R5 2.06271 0.00000 0.00000 0.00001 0.00001 2.06272 R6 3.67302 0.00000 0.00000 0.00025 0.00025 3.67326 R7 2.81185 0.00000 0.00000 -0.00002 -0.00002 2.81183 R8 2.53199 0.00000 0.00000 0.00002 0.00002 2.53200 R9 2.79270 0.00000 0.00000 0.00001 0.00001 2.79271 R10 2.53487 0.00000 0.00000 -0.00001 -0.00001 2.53486 R11 2.62299 0.00000 0.00000 0.00006 0.00006 2.62304 R12 2.06304 0.00000 0.00000 0.00001 0.00001 2.06304 R13 2.06352 0.00000 0.00000 0.00001 0.00001 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03956 R18 2.78072 0.00000 0.00000 0.00004 0.00004 2.78076 R19 2.70170 0.00000 0.00000 0.00006 0.00006 2.70177 A1 2.06053 0.00000 0.00000 -0.00004 -0.00004 2.06049 A2 2.11448 0.00000 0.00000 0.00001 0.00001 2.11449 A3 2.09725 0.00000 0.00000 0.00001 0.00001 2.09726 A4 2.08768 0.00000 0.00000 0.00019 0.00019 2.08788 A5 2.11556 0.00000 0.00000 0.00000 0.00000 2.11556 A6 1.70026 -0.00001 0.00000 -0.00003 -0.00003 1.70022 A7 2.04570 0.00000 0.00000 -0.00008 -0.00008 2.04562 A8 1.58674 0.00000 0.00000 -0.00025 -0.00025 1.58649 A9 1.66692 0.00000 0.00000 -0.00013 -0.00013 1.66679 A10 2.01237 0.00000 0.00000 0.00003 0.00003 2.01241 A11 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10575 A12 2.16491 0.00000 0.00000 -0.00001 -0.00001 2.16489 A13 2.01073 0.00000 0.00000 -0.00001 -0.00002 2.01071 A14 2.15254 0.00000 0.00000 0.00005 0.00005 2.15259 A15 2.11991 0.00000 0.00000 -0.00004 -0.00004 2.11987 A16 2.09839 0.00000 0.00000 -0.00017 -0.00017 2.09822 A17 2.03309 0.00000 0.00000 0.00002 0.00002 2.03311 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A19 2.09101 0.00000 0.00000 -0.00002 -0.00002 2.09099 A20 2.08281 0.00000 0.00000 0.00001 0.00001 2.08282 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 -0.00001 -0.00001 2.15453 A23 2.15578 0.00000 0.00000 0.00001 0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00001 0.00001 2.15854 A26 2.15391 0.00000 0.00000 -0.00001 -0.00001 2.15390 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24489 0.00000 0.00000 -0.00018 -0.00018 2.24471 A29 2.08081 -0.00002 0.00000 -0.00036 -0.00036 2.08046 D1 0.51191 0.00000 0.00000 -0.00007 -0.00007 0.51184 D2 -2.91557 0.00000 0.00000 0.00038 0.00038 -2.91519 D3 -1.15151 0.00000 0.00000 0.00020 0.00020 -1.15131 D4 -2.78774 0.00000 0.00000 -0.00023 -0.00023 -2.78797 D5 0.06796 0.00000 0.00000 0.00022 0.00022 0.06819 D6 1.83202 0.00000 0.00000 0.00004 0.00004 1.83206 D7 -0.00405 0.00000 0.00000 -0.00032 -0.00032 -0.00437 D8 3.00297 0.00000 0.00000 -0.00041 -0.00041 3.00256 D9 -2.98920 0.00000 0.00000 -0.00016 -0.00016 -2.98936 D10 0.01782 0.00000 0.00000 -0.00025 -0.00025 0.01757 D11 -0.53477 0.00000 0.00000 0.00122 0.00122 -0.53355 D12 2.58956 0.00000 0.00000 0.00162 0.00162 2.59118 D13 2.88146 0.00000 0.00000 0.00078 0.00078 2.88223 D14 -0.27740 0.00000 0.00000 0.00118 0.00118 -0.27622 D15 1.19427 0.00000 0.00000 0.00106 0.00106 1.19532 D16 -1.96459 0.00000 0.00000 0.00146 0.00146 -1.96313 D17 0.89817 0.00000 0.00000 -0.00009 -0.00009 0.89808 D18 -1.19679 0.00000 0.00000 -0.00024 -0.00024 -1.19702 D19 3.03652 0.00000 0.00000 -0.00012 -0.00012 3.03640 D20 0.07320 0.00000 0.00000 -0.00187 -0.00187 0.07133 D21 -3.07343 0.00000 0.00000 -0.00229 -0.00229 -3.07572 D22 -3.05047 0.00000 0.00000 -0.00229 -0.00229 -3.05276 D23 0.08609 0.00000 0.00000 -0.00271 -0.00271 0.08338 D24 0.02712 0.00000 0.00000 -0.00035 -0.00035 0.02677 D25 -3.11136 0.00000 0.00000 -0.00035 -0.00035 -3.11171 D26 -3.13331 0.00000 0.00000 0.00010 0.00010 -3.13322 D27 0.01140 0.00000 0.00000 0.00009 0.00009 0.01149 D28 0.41267 0.00000 0.00000 0.00153 0.00153 0.41419 D29 -3.09145 0.00000 0.00000 0.00108 0.00108 -3.09037 D30 -2.72399 0.00000 0.00000 0.00194 0.00194 -2.72205 D31 0.05508 0.00000 0.00000 0.00148 0.00148 0.05657 D32 -0.00052 0.00000 0.00000 0.00012 0.00012 -0.00040 D33 -3.12882 0.00000 0.00000 0.00008 0.00008 -3.12875 D34 3.13573 0.00000 0.00000 -0.00032 -0.00032 3.13540 D35 0.00743 0.00000 0.00000 -0.00036 -0.00036 0.00706 D36 -0.46922 0.00000 0.00000 -0.00039 -0.00039 -0.46961 D37 2.80840 0.00000 0.00000 -0.00030 -0.00030 2.80810 D38 3.04724 0.00000 0.00000 0.00007 0.00007 3.04732 D39 0.04168 0.00000 0.00000 0.00016 0.00016 0.04184 D40 -1.85598 0.00000 0.00000 0.00060 0.00060 -1.85539 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.004972 0.001800 NO RMS Displacement 0.001439 0.001200 NO Predicted change in Energy=-8.223121D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566447 1.047669 0.001593 2 6 0 -1.790626 1.120357 -1.147665 3 6 0 -0.923381 2.308378 -1.376112 4 6 0 -1.427194 3.583944 -0.798947 5 6 0 -2.666798 3.468204 -0.002708 6 6 0 -3.012764 2.256432 0.579196 7 1 0 0.586429 1.261548 -2.464416 8 1 0 -2.945873 0.097372 0.363748 9 1 0 -1.592993 0.234288 -1.753713 10 6 0 0.233166 2.191817 -2.042510 11 1 0 -3.082369 4.398512 0.389298 12 1 0 -3.729059 2.223409 1.402740 13 1 0 0.910655 3.017288 -2.211466 14 6 0 -0.813108 4.764079 -0.970731 15 1 0 0.095519 4.888678 -1.539734 16 1 0 -1.171154 5.688109 -0.543142 17 16 0 -3.898472 3.048710 -1.904765 18 8 0 -3.153962 1.850984 -2.324901 19 8 0 -5.250534 3.144931 -1.450068 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388515 0.000000 3 C 2.487393 1.488521 0.000000 4 C 2.893346 2.514548 1.487958 0.000000 5 C 2.422618 2.755174 2.504183 1.477839 0.000000 6 C 1.412067 2.401319 2.862071 2.485075 1.388055 7 H 4.008437 2.721059 2.135365 3.495996 4.638191 8 H 1.085442 2.159969 3.464987 3.976736 3.402158 9 H 2.165710 1.091546 2.211970 3.487014 3.831095 10 C 3.650379 2.458559 1.339878 2.498252 3.768254 11 H 3.412424 3.844106 3.485192 2.194322 1.091715 12 H 2.167313 3.388040 3.949819 3.463678 2.157127 13 H 4.568070 3.467988 2.136366 2.789596 4.228487 14 C 4.222714 3.776712 2.491377 1.341391 2.460188 15 H 4.920884 4.232198 2.779006 2.137697 3.465629 16 H 4.876193 4.649038 3.489672 2.135065 2.730751 17 S 3.068006 2.955463 3.111066 2.759805 2.304521 18 O 2.530428 1.943807 2.466760 2.883300 2.871465 19 O 3.702723 4.020113 4.407896 3.903155 2.979102 6 7 8 9 10 6 C 0.000000 7 H 4.817422 0.000000 8 H 2.170814 4.672363 0.000000 9 H 3.398129 2.512020 2.516480 0.000000 10 C 4.172958 1.080833 4.503673 2.692616 0.000000 11 H 2.151607 5.607522 4.303381 4.914418 4.666472 12 H 1.091968 5.873969 2.492573 4.299137 5.250712 13 H 4.874414 1.803255 5.480004 3.771324 1.081175 14 C 3.678186 4.056787 5.301667 4.662648 2.976563 15 H 4.591296 3.775195 5.985810 4.955825 2.746777 16 H 4.053095 5.135643 5.935353 5.602463 4.055154 17 S 2.753588 4.860194 3.842395 3.641294 4.221809 18 O 2.935661 3.789119 3.216721 2.318747 3.415926 19 O 3.148803 6.216605 4.229541 4.684192 5.597355 11 12 13 14 15 11 H 0.000000 12 H 2.485225 0.000000 13 H 4.961450 5.934617 0.000000 14 C 2.670742 4.537746 2.749919 0.000000 15 H 3.749719 5.512641 2.148899 1.079301 0.000000 16 H 2.487016 4.725831 3.774985 1.079287 1.799095 17 S 2.784011 3.413124 4.818999 3.651627 4.412560 18 O 3.723158 3.790086 4.230159 3.974858 4.516990 19 O 3.107358 3.361935 6.209369 4.747858 5.623964 16 17 18 19 16 H 0.000000 17 S 4.032209 0.000000 18 O 4.672229 1.471515 0.000000 19 O 4.891995 1.429714 2.614431 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 -0.122505 -1.596390 1.188869 2 6 0 0.679001 -1.554215 0.055827 3 6 0 1.559649 -0.377381 -0.179158 4 6 0 1.052458 0.913933 0.358692 5 6 0 -0.205225 0.824087 1.129516 6 6 0 -0.572708 -0.372241 1.729892 7 1 0 3.085503 -1.458041 -1.210530 8 1 0 -0.516697 -2.535916 1.563153 9 1 0 0.883550 -2.454703 -0.526197 10 6 0 2.729751 -0.516361 -0.816982 11 1 0 -0.622607 1.765569 1.491794 12 1 0 -1.307229 -0.382321 2.537836 13 1 0 3.416758 0.300606 -0.988811 14 6 0 1.678707 2.085836 0.174887 15 1 0 2.600550 2.191765 -0.376362 16 1 0 1.318003 3.021435 0.574145 17 16 0 -1.397614 0.371214 -0.789841 18 8 0 -0.652695 -0.840454 -1.167086 19 8 0 -2.758653 0.486527 -0.367517 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588633 0.9422366 0.8591157 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 347.7686876595 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000834 0.000051 0.000297 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644068713513E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-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 -0.000016005 0.000015690 0.000019124 2 6 -0.000003618 0.000002778 -0.000045632 3 6 0.000000336 0.000000110 -0.000007389 4 6 0.000012254 -0.000001270 0.000008140 5 6 -0.000000873 0.000007556 -0.000004568 6 6 0.000006322 -0.000034330 0.000016965 7 1 -0.000000019 0.000000012 -0.000000050 8 1 0.000001998 -0.000000477 0.000001842 9 1 0.000004821 -0.000005929 0.000008525 10 6 0.000004063 -0.000001195 0.000007664 11 1 0.000002045 0.000003835 0.000005682 12 1 0.000002739 -0.000000020 0.000003266 13 1 -0.000000113 0.000000001 -0.000000326 14 6 -0.000008048 0.000000836 -0.000009491 15 1 0.000000125 -0.000000040 -0.000000545 16 1 0.000000298 0.000000278 0.000000396 17 16 -0.000014060 0.000026334 -0.000010804 18 8 0.000022815 -0.000015904 0.000017329 19 8 -0.000015080 0.000001735 -0.000010128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045632 RMS 0.000011611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114065 RMS 0.000015659 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 --- -0.05723 0.00177 0.00793 0.01059 0.01217 Eigenvalues --- 0.01618 0.01738 0.01915 0.01951 0.02068 Eigenvalues --- 0.02461 0.02859 0.04157 0.04414 0.04567 Eigenvalues --- 0.05114 0.06994 0.07839 0.08528 0.08574 Eigenvalues --- 0.08786 0.10184 0.10495 0.10696 0.10807 Eigenvalues --- 0.10947 0.13850 0.14413 0.14860 0.15616 Eigenvalues --- 0.17949 0.20063 0.26009 0.26284 0.26853 Eigenvalues --- 0.26934 0.27221 0.27944 0.27954 0.28099 Eigenvalues --- 0.29331 0.36954 0.37951 0.39121 0.45853 Eigenvalues --- 0.49898 0.57240 0.59467 0.72535 0.75569 Eigenvalues --- 0.77107 Eigenvectors required to have negative eigenvalues: R6 D36 D28 D1 R18 1 -0.78122 -0.19452 0.19186 0.18206 0.17812 D11 D30 D37 D4 R2 1 -0.16850 0.16271 -0.15730 0.14042 -0.13837 RFO step: Lambda0=3.125176749D-10 Lambda=-1.45221615D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00137229 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62391 0.00002 0.00000 0.00002 0.00002 2.62393 R2 2.66842 -0.00002 0.00000 0.00001 0.00001 2.66843 R3 2.05119 0.00000 0.00000 0.00000 0.00000 2.05118 R4 2.81290 0.00000 0.00000 0.00001 0.00001 2.81291 R5 2.06272 0.00000 0.00000 -0.00001 -0.00001 2.06271 R6 3.67326 0.00001 0.00000 -0.00022 -0.00022 3.67304 R7 2.81183 0.00000 0.00000 0.00001 0.00001 2.81185 R8 2.53200 0.00000 0.00000 -0.00001 -0.00001 2.53199 R9 2.79271 0.00001 0.00000 -0.00001 -0.00001 2.79270 R10 2.53486 0.00000 0.00000 0.00001 0.00001 2.53487 R11 2.62304 0.00002 0.00000 -0.00005 -0.00005 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03956 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78076 0.00003 0.00000 -0.00003 -0.00003 2.78073 R19 2.70177 0.00001 0.00000 -0.00006 -0.00006 2.70171 A1 2.06049 0.00001 0.00000 0.00003 0.00003 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09726 -0.00001 0.00000 -0.00001 -0.00001 2.09725 A4 2.08788 -0.00001 0.00000 -0.00018 -0.00018 2.08770 A5 2.11556 0.00000 0.00000 0.00001 0.00001 2.11557 A6 1.70022 0.00004 0.00000 0.00002 0.00002 1.70024 A7 2.04562 0.00001 0.00000 0.00007 0.00007 2.04569 A8 1.58649 -0.00001 0.00000 0.00024 0.00024 1.58673 A9 1.66679 -0.00001 0.00000 0.00011 0.00011 1.66690 A10 2.01241 0.00000 0.00000 -0.00003 -0.00003 2.01237 A11 2.10575 0.00000 0.00000 0.00001 0.00001 2.10576 A12 2.16489 0.00000 0.00000 0.00001 0.00001 2.16491 A13 2.01071 0.00000 0.00000 0.00001 0.00001 2.01072 A14 2.15259 0.00000 0.00000 -0.00005 -0.00005 2.15254 A15 2.11987 0.00000 0.00000 0.00004 0.00004 2.11991 A16 2.09822 0.00000 0.00000 0.00016 0.00016 2.09838 A17 2.03311 0.00000 0.00000 -0.00001 -0.00001 2.03309 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A19 2.09099 -0.00001 0.00000 0.00002 0.00002 2.09101 A20 2.08282 0.00000 0.00000 -0.00001 -0.00001 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00001 0.00001 2.15453 A23 2.15578 0.00000 0.00000 -0.00001 -0.00001 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15854 0.00000 0.00000 -0.00001 -0.00001 2.15853 A26 2.15390 0.00000 0.00000 0.00001 0.00001 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24471 0.00000 0.00000 0.00015 0.00015 2.24486 A29 2.08046 0.00011 0.00000 0.00031 0.00031 2.08077 D1 0.51184 0.00000 0.00000 0.00006 0.00006 0.51190 D2 -2.91519 -0.00001 0.00000 -0.00035 -0.00035 -2.91553 D3 -1.15131 -0.00001 0.00000 -0.00020 -0.00020 -1.15151 D4 -2.78797 0.00001 0.00000 0.00021 0.00021 -2.78776 D5 0.06819 -0.00001 0.00000 -0.00020 -0.00020 0.06798 D6 1.83206 0.00000 0.00000 -0.00005 -0.00005 1.83201 D7 -0.00437 0.00001 0.00000 0.00031 0.00031 -0.00406 D8 3.00256 0.00001 0.00000 0.00039 0.00039 3.00296 D9 -2.98936 0.00000 0.00000 0.00016 0.00016 -2.98920 D10 0.01757 0.00000 0.00000 0.00025 0.00025 0.01782 D11 -0.53355 -0.00001 0.00000 -0.00116 -0.00116 -0.53472 D12 2.59118 -0.00001 0.00000 -0.00155 -0.00155 2.58963 D13 2.88223 0.00001 0.00000 -0.00076 -0.00076 2.88147 D14 -0.27622 0.00000 0.00000 -0.00115 -0.00115 -0.27737 D15 1.19532 0.00003 0.00000 -0.00102 -0.00102 1.19430 D16 -1.96313 0.00002 0.00000 -0.00140 -0.00140 -1.96453 D17 0.89808 0.00000 0.00000 0.00005 0.00005 0.89813 D18 -1.19702 0.00000 0.00000 0.00019 0.00019 -1.19683 D19 3.03640 0.00000 0.00000 0.00008 0.00008 3.03648 D20 0.07133 0.00001 0.00000 0.00179 0.00179 0.07312 D21 -3.07572 0.00001 0.00000 0.00219 0.00219 -3.07353 D22 -3.05276 0.00002 0.00000 0.00219 0.00219 -3.05057 D23 0.08338 0.00001 0.00000 0.00259 0.00259 0.08596 D24 0.02677 0.00000 0.00000 0.00033 0.00033 0.02710 D25 -3.11171 0.00000 0.00000 0.00033 0.00033 -3.11138 D26 -3.13322 0.00000 0.00000 -0.00009 -0.00009 -3.13331 D27 0.01149 0.00000 0.00000 -0.00009 -0.00009 0.01140 D28 0.41419 0.00000 0.00000 -0.00147 -0.00147 0.41273 D29 -3.09037 -0.00001 0.00000 -0.00104 -0.00104 -3.09141 D30 -2.72205 0.00000 0.00000 -0.00186 -0.00186 -2.72391 D31 0.05657 0.00000 0.00000 -0.00143 -0.00143 0.05513 D32 -0.00040 0.00000 0.00000 -0.00011 -0.00011 -0.00051 D33 -3.12875 0.00000 0.00000 -0.00007 -0.00007 -3.12882 D34 3.13540 0.00000 0.00000 0.00031 0.00031 3.13571 D35 0.00706 0.00000 0.00000 0.00035 0.00035 0.00741 D36 -0.46961 0.00000 0.00000 0.00038 0.00038 -0.46923 D37 2.80810 0.00000 0.00000 0.00030 0.00030 2.80840 D38 3.04732 0.00000 0.00000 -0.00006 -0.00006 3.04726 D39 0.04184 0.00000 0.00000 -0.00014 -0.00014 0.04170 D40 -1.85539 -0.00003 0.00000 -0.00047 -0.00047 -1.85585 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.004749 0.001800 NO RMS Displacement 0.001372 0.001200 NO Predicted change in Energy=-7.245453D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566578 1.047318 0.001037 2 6 0 -1.790978 1.120394 -1.148358 3 6 0 -0.923292 2.308259 -1.375990 4 6 0 -1.427319 3.583852 -0.799051 5 6 0 -2.666265 3.467883 -0.001835 6 6 0 -3.012270 2.255892 0.579532 7 1 0 0.587408 1.261163 -2.462792 8 1 0 -2.946216 0.096941 0.362754 9 1 0 -1.593592 0.234568 -1.754830 10 6 0 0.233957 2.191461 -2.041110 11 1 0 -3.081435 4.398071 0.390874 12 1 0 -3.728110 2.222600 1.403458 13 1 0 0.911889 3.016755 -2.209151 14 6 0 -0.814151 4.764261 -0.972254 15 1 0 0.093829 4.889038 -1.542247 16 1 0 -1.172331 5.688354 -0.544918 17 16 0 -3.898554 3.049672 -1.904414 18 8 0 -3.154265 1.851946 -2.324884 19 8 0 -5.250695 3.146280 -1.450124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388526 0.000000 3 C 2.487280 1.488529 0.000000 4 C 2.893450 2.514535 1.487965 0.000000 5 C 2.422618 2.755240 2.504193 1.477833 0.000000 6 C 1.412072 2.401356 2.861928 2.485163 1.388030 7 H 4.007968 2.721079 2.135361 3.496004 4.638136 8 H 1.085440 2.159974 3.464877 3.976856 3.402139 9 H 2.165717 1.091539 2.212016 3.486956 3.831180 10 C 3.649990 2.458567 1.339871 2.498260 3.768181 11 H 3.412418 3.844175 3.485212 2.194304 1.091713 12 H 2.167309 3.388082 3.949641 3.463768 2.157103 13 H 4.567641 3.467990 2.136356 2.789602 4.228351 14 C 4.223027 3.776634 2.491357 1.341395 2.460211 15 H 4.921210 4.232059 2.778956 2.137696 3.465642 16 H 4.876597 4.648991 3.489662 2.135071 2.730800 17 S 3.068277 2.955607 3.111448 2.759380 2.305047 18 O 2.530358 1.943690 2.466953 2.882708 2.871577 19 O 3.703511 4.020562 4.408422 3.903020 2.979974 6 7 8 9 10 6 C 0.000000 7 H 4.816939 0.000000 8 H 2.170812 4.671789 0.000000 9 H 3.398182 2.512343 2.516484 0.000000 10 C 4.172518 1.080832 4.503229 2.692828 0.000000 11 H 2.151583 5.607496 4.303347 4.914517 4.666422 12 H 1.091966 5.873324 2.492559 4.299211 5.250142 13 H 4.873878 1.803254 5.479505 3.771526 1.081175 14 C 3.678543 4.056817 5.302058 4.662410 2.976622 15 H 4.591651 3.775249 5.986242 4.955469 2.746893 16 H 4.053585 5.135654 5.935860 5.602243 4.055181 17 S 2.754192 4.861523 3.842606 3.641433 4.222897 18 O 2.935808 3.790535 3.216633 2.318744 3.416993 19 O 3.150054 6.217926 4.230322 4.684583 5.598424 11 12 13 14 15 11 H 0.000000 12 H 2.485194 0.000000 13 H 4.961331 5.933904 0.000000 14 C 2.670728 4.538194 2.750074 0.000000 15 H 3.749707 5.513102 2.149286 1.079300 0.000000 16 H 2.487009 4.726481 3.775061 1.079286 1.799092 17 S 2.784639 3.413959 4.820199 3.649970 4.410619 18 O 3.723359 3.790411 4.231286 3.973326 4.515148 19 O 3.108367 3.363685 6.210503 4.746488 5.622244 16 17 18 19 16 H 0.000000 17 S 4.030281 0.000000 18 O 4.670585 1.471499 0.000000 19 O 4.890254 1.429684 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 -0.121430 -1.598780 1.186017 2 6 0 0.679771 -1.554061 0.052844 3 6 0 1.560019 -0.376432 -0.179692 4 6 0 1.051762 0.913792 0.359784 5 6 0 -0.205183 0.821778 1.131543 6 6 0 -0.571840 -0.375882 1.729708 7 1 0 3.087415 -1.454822 -1.211149 8 1 0 -0.515158 -2.539194 1.558548 9 1 0 0.884671 -2.453347 -0.530902 10 6 0 2.730855 -0.513920 -0.816476 11 1 0 -0.622808 1.762351 1.495890 12 1 0 -1.305865 -0.387877 2.538073 13 1 0 3.417713 0.303601 -0.986255 14 6 0 1.676312 2.086635 0.176163 15 1 0 2.597429 2.194141 -0.375991 16 1 0 1.314858 3.021478 0.576510 17 16 0 -1.397960 0.372082 -0.788952 18 8 0 -0.652441 -0.838543 -1.168294 19 8 0 -2.759121 0.486240 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588318 0.9422512 0.8590156 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 347.7640267435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000773 -0.000041 -0.000274 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061478903E-02 A.U. after 11 cycles NFock= 10 Conv=0.80D-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 -0.000000337 0.000000671 0.000000869 2 6 0.000000047 0.000000075 -0.000000984 3 6 0.000000229 -0.000000127 0.000000250 4 6 0.000000223 0.000000138 -0.000000177 5 6 -0.000000492 0.000000718 -0.000000973 6 6 0.000000331 -0.000001598 0.000000973 7 1 0.000000012 -0.000000007 0.000000013 8 1 -0.000000069 -0.000000006 -0.000000045 9 1 -0.000000145 -0.000000073 0.000000045 10 6 -0.000000134 0.000000042 -0.000000236 11 1 0.000000202 0.000000179 0.000000361 12 1 0.000000012 0.000000002 0.000000058 13 1 -0.000000005 0.000000008 -0.000000020 14 6 0.000000079 -0.000000080 0.000000211 15 1 -0.000000005 0.000000006 -0.000000027 16 1 -0.000000006 0.000000011 -0.000000008 17 16 -0.000000272 0.000000738 -0.000000194 18 8 0.000000992 -0.000000712 0.000000118 19 8 -0.000000663 0.000000015 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001598 RMS 0.000000437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003073 RMS 0.000000475 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 1 2 3 4 5 6 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05597 0.00181 0.00806 0.01058 0.01188 Eigenvalues --- 0.01619 0.01736 0.01914 0.01951 0.02057 Eigenvalues --- 0.02451 0.02858 0.04099 0.04413 0.04552 Eigenvalues --- 0.05135 0.07003 0.07847 0.08528 0.08575 Eigenvalues --- 0.08782 0.10184 0.10494 0.10696 0.10807 Eigenvalues --- 0.10947 0.13857 0.14417 0.14860 0.15624 Eigenvalues --- 0.17952 0.20104 0.26009 0.26287 0.26853 Eigenvalues --- 0.26935 0.27222 0.27945 0.27957 0.28099 Eigenvalues --- 0.29435 0.36955 0.37951 0.39130 0.45860 Eigenvalues --- 0.49926 0.57243 0.59541 0.72860 0.75574 Eigenvalues --- 0.77134 Eigenvectors required to have negative eigenvalues: R6 D28 D36 D1 R18 1 -0.78577 0.18909 -0.18875 0.18638 0.17552 D11 D30 D37 D12 D4 1 -0.17027 0.15653 -0.15269 -0.14275 0.14227 RFO step: Lambda0=2.157864165D-12 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00004124 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 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67304 0.00000 0.00000 0.00001 0.00001 3.67305 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11448 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A5 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A6 1.70024 0.00000 0.00000 0.00001 0.00001 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58673 0.00000 0.00000 -0.00002 -0.00002 1.58671 A9 1.66690 0.00000 0.00000 0.00000 0.00000 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A12 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09838 0.00000 0.00000 -0.00001 -0.00001 2.09837 A17 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08077 0.00000 0.00000 0.00001 0.00001 2.08078 D1 0.51190 0.00000 0.00000 -0.00001 -0.00001 0.51189 D2 -2.91553 0.00000 0.00000 0.00000 0.00000 -2.91553 D3 -1.15151 0.00000 0.00000 0.00000 0.00000 -1.15151 D4 -2.78776 0.00000 0.00000 -0.00001 -0.00001 -2.78778 D5 0.06798 0.00000 0.00000 0.00000 0.00000 0.06798 D6 1.83201 0.00000 0.00000 0.00000 0.00000 1.83201 D7 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D8 3.00296 0.00000 0.00000 0.00000 0.00000 3.00296 D9 -2.98920 0.00000 0.00000 0.00001 0.00001 -2.98919 D10 0.01782 0.00000 0.00000 0.00000 0.00000 0.01782 D11 -0.53472 0.00000 0.00000 0.00004 0.00004 -0.53468 D12 2.58963 0.00000 0.00000 0.00005 0.00005 2.58969 D13 2.88147 0.00000 0.00000 0.00002 0.00002 2.88149 D14 -0.27737 0.00000 0.00000 0.00004 0.00004 -0.27733 D15 1.19430 0.00000 0.00000 0.00003 0.00003 1.19434 D16 -1.96453 0.00000 0.00000 0.00005 0.00005 -1.96448 D17 0.89813 0.00000 0.00000 -0.00001 -0.00001 0.89813 D18 -1.19683 0.00000 0.00000 -0.00001 -0.00001 -1.19685 D19 3.03648 0.00000 0.00000 -0.00001 -0.00001 3.03647 D20 0.07312 0.00000 0.00000 -0.00005 -0.00005 0.07307 D21 -3.07353 0.00000 0.00000 -0.00006 -0.00006 -3.07359 D22 -3.05057 0.00000 0.00000 -0.00006 -0.00006 -3.05064 D23 0.08596 0.00000 0.00000 -0.00008 -0.00008 0.08589 D24 0.02710 0.00000 0.00000 -0.00002 -0.00002 0.02708 D25 -3.11138 0.00000 0.00000 -0.00001 -0.00001 -3.11139 D26 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13330 D27 0.01140 0.00000 0.00000 0.00001 0.00001 0.01141 D28 0.41273 0.00000 0.00000 0.00004 0.00004 0.41276 D29 -3.09141 0.00000 0.00000 0.00002 0.00002 -3.09140 D30 -2.72391 0.00000 0.00000 0.00005 0.00005 -2.72386 D31 0.05513 0.00000 0.00000 0.00003 0.00003 0.05516 D32 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D33 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D34 3.13571 0.00000 0.00000 -0.00001 -0.00001 3.13570 D35 0.00741 0.00000 0.00000 -0.00001 -0.00001 0.00740 D36 -0.46923 0.00000 0.00000 -0.00001 -0.00001 -0.46924 D37 2.80840 0.00000 0.00000 -0.00001 -0.00001 2.80838 D38 3.04726 0.00000 0.00000 0.00001 0.00001 3.04727 D39 0.04170 0.00000 0.00000 0.00001 0.00001 0.04171 D40 -1.85585 0.00000 0.00000 -0.00002 -0.00002 -1.85587 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-6.432552D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,12) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0812 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0592 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1512 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1637 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6163 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2132 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.4168 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2093 -DE/DX = 0.0 ! ! A8 A(3,2,18) 90.9131 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.5066 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3006 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6514 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.04 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2059 -DE/DX = 0.0 ! ! A14 A(3,4,14) 123.3316 -DE/DX = 0.0 ! ! A15 A(5,4,14) 121.4619 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2283 -DE/DX = 0.0 ! ! A17 A(4,5,11) 116.4878 -DE/DX = 0.0 ! ! A18 A(6,5,11) 119.9021 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8062 -DE/DX = 0.0 ! ! A20 A(1,6,12) 119.3362 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.4022 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4457 -DE/DX = 0.0 ! ! A23 A(3,10,13) 123.5169 -DE/DX = 0.0 ! ! A24 A(7,10,13) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,14,15) 123.6749 -DE/DX = 0.0 ! ! A26 A(4,14,16) 123.4099 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6211 -DE/DX = 0.0 ! ! A29 A(2,18,17) 119.2192 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3298 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.0478 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -65.9767 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.7272 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.8952 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 104.9663 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2326 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 172.0567 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.2684 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) 1.0209 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6369 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 148.3749 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.0962 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.8919 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) 68.4286 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -112.5595 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 51.4593 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) -68.5736 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) 173.9776 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.1893 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -176.1004 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -174.7848 -DE/DX = 0.0 ! ! D23 D(10,3,4,14) 4.9254 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.5527 -DE/DX = 0.0 ! ! D25 D(2,3,10,13) -178.2687 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5254 -DE/DX = 0.0 ! ! D27 D(4,3,10,13) 0.6532 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6475 -DE/DX = 0.0 ! ! D29 D(3,4,5,11) -177.1249 -DE/DX = 0.0 ! ! D30 D(14,4,5,6) -156.0687 -DE/DX = 0.0 ! ! D31 D(14,4,5,11) 3.1589 -DE/DX = 0.0 ! ! D32 D(3,4,14,15) -0.0295 -DE/DX = 0.0 ! ! D33 D(3,4,14,16) -179.2682 -DE/DX = 0.0 ! ! D34 D(5,4,14,15) 179.6632 -DE/DX = 0.0 ! ! D35 D(5,4,14,16) 0.4245 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.8849 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 160.9092 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 174.595 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 2.3891 -DE/DX = 0.0 ! ! D40 D(19,17,18,2) -106.3326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566578 1.047318 0.001037 2 6 0 -1.790978 1.120394 -1.148358 3 6 0 -0.923292 2.308259 -1.375990 4 6 0 -1.427319 3.583852 -0.799051 5 6 0 -2.666265 3.467883 -0.001835 6 6 0 -3.012270 2.255892 0.579532 7 1 0 0.587408 1.261163 -2.462792 8 1 0 -2.946216 0.096941 0.362754 9 1 0 -1.593592 0.234568 -1.754830 10 6 0 0.233957 2.191461 -2.041110 11 1 0 -3.081435 4.398071 0.390874 12 1 0 -3.728110 2.222600 1.403458 13 1 0 0.911889 3.016755 -2.209151 14 6 0 -0.814151 4.764261 -0.972254 15 1 0 0.093829 4.889038 -1.542247 16 1 0 -1.172331 5.688354 -0.544918 17 16 0 -3.898554 3.049672 -1.904414 18 8 0 -3.154265 1.851946 -2.324884 19 8 0 -5.250695 3.146280 -1.450124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388526 0.000000 3 C 2.487280 1.488529 0.000000 4 C 2.893450 2.514535 1.487965 0.000000 5 C 2.422618 2.755240 2.504193 1.477833 0.000000 6 C 1.412072 2.401356 2.861928 2.485163 1.388030 7 H 4.007968 2.721079 2.135361 3.496004 4.638136 8 H 1.085440 2.159974 3.464877 3.976856 3.402139 9 H 2.165717 1.091539 2.212016 3.486956 3.831180 10 C 3.649990 2.458567 1.339871 2.498260 3.768181 11 H 3.412418 3.844175 3.485212 2.194304 1.091713 12 H 2.167309 3.388082 3.949641 3.463768 2.157103 13 H 4.567641 3.467990 2.136356 2.789602 4.228351 14 C 4.223027 3.776634 2.491357 1.341395 2.460211 15 H 4.921210 4.232059 2.778956 2.137696 3.465642 16 H 4.876597 4.648991 3.489662 2.135071 2.730800 17 S 3.068277 2.955607 3.111448 2.759380 2.305047 18 O 2.530358 1.943690 2.466953 2.882708 2.871577 19 O 3.703511 4.020562 4.408422 3.903020 2.979974 6 7 8 9 10 6 C 0.000000 7 H 4.816939 0.000000 8 H 2.170812 4.671789 0.000000 9 H 3.398182 2.512343 2.516484 0.000000 10 C 4.172518 1.080832 4.503229 2.692828 0.000000 11 H 2.151583 5.607496 4.303347 4.914517 4.666422 12 H 1.091966 5.873324 2.492559 4.299211 5.250142 13 H 4.873878 1.803254 5.479505 3.771526 1.081175 14 C 3.678543 4.056817 5.302058 4.662410 2.976622 15 H 4.591651 3.775249 5.986242 4.955469 2.746893 16 H 4.053585 5.135654 5.935860 5.602243 4.055181 17 S 2.754192 4.861523 3.842606 3.641433 4.222897 18 O 2.935808 3.790535 3.216633 2.318744 3.416993 19 O 3.150054 6.217926 4.230322 4.684583 5.598424 11 12 13 14 15 11 H 0.000000 12 H 2.485194 0.000000 13 H 4.961331 5.933904 0.000000 14 C 2.670728 4.538194 2.750074 0.000000 15 H 3.749707 5.513102 2.149286 1.079300 0.000000 16 H 2.487009 4.726481 3.775061 1.079286 1.799092 17 S 2.784639 3.413959 4.820199 3.649970 4.410619 18 O 3.723359 3.790411 4.231286 3.973326 4.515148 19 O 3.108367 3.363685 6.210503 4.746488 5.622244 16 17 18 19 16 H 0.000000 17 S 4.030281 0.000000 18 O 4.670585 1.471499 0.000000 19 O 4.890254 1.429684 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 -0.121430 -1.598780 1.186017 2 6 0 0.679771 -1.554061 0.052844 3 6 0 1.560019 -0.376432 -0.179692 4 6 0 1.051762 0.913792 0.359784 5 6 0 -0.205183 0.821778 1.131543 6 6 0 -0.571840 -0.375882 1.729708 7 1 0 3.087415 -1.454822 -1.211149 8 1 0 -0.515158 -2.539194 1.558548 9 1 0 0.884671 -2.453347 -0.530902 10 6 0 2.730855 -0.513920 -0.816476 11 1 0 -0.622808 1.762351 1.495890 12 1 0 -1.305865 -0.387877 2.538073 13 1 0 3.417713 0.303601 -0.986255 14 6 0 1.676312 2.086635 0.176163 15 1 0 2.597429 2.194141 -0.375991 16 1 0 1.314858 3.021478 0.576510 17 16 0 -1.397960 0.372082 -0.788952 18 8 0 -0.652441 -0.838543 -1.168294 19 8 0 -2.759121 0.486240 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588318 0.9422512 0.8590156 ********************************************************************** 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 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353766 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877123 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008096 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349686 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996847 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827418 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854865 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327580 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.828589 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853438 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839669 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400780 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 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 4.810145 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624161 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628690 Mulliken charges: 1 1 C -0.353766 2 C 0.122877 3 C -0.008096 4 C 0.099438 5 C -0.349686 6 C 0.003153 7 H 0.158192 8 H 0.172582 9 H 0.145135 10 C -0.327580 11 H 0.171411 12 H 0.146562 13 H 0.160331 14 C -0.400780 15 H 0.161896 16 H 0.161327 17 S 1.189855 18 O -0.624161 19 O -0.628690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181184 2 C 0.268011 3 C -0.008096 4 C 0.099438 5 C -0.178275 6 C 0.149715 10 C -0.009057 14 C -0.077557 17 S 1.189855 18 O -0.624161 19 O -0.628690 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4729 Y= 0.3391 Z= 0.0814 Tot= 2.4973 N-N= 3.477640267435D+02 E-N=-6.237557267048D+02 KE=-3.449011858342D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FTS|RPM6|ZDO|C8H8O2S1|GCF14|09-Mar-2017 |0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid =ultrafine||Title Card Required||0,1|C,-2.5665780281,1.0473181604,0.00 10369618|C,-1.7909782035,1.1203943657,-1.14835789|C,-0.9232924728,2.30 82590825,-1.3759895461|C,-1.4273193616,3.5838520211,-0.7990507284|C,-2 .6662653505,3.4678829006,-0.0018349662|C,-3.0122699203,2.2558919174,0. 5795317064|H,0.5874076459,1.2611627634,-2.4627917677|H,-2.9462156574,0 .096940832,0.3627535718|H,-1.59359231,0.2345679785,-1.7548295232|C,0.2 339570564,2.1914610986,-2.0411101122|H,-3.0814345319,4.3980712683,0.39 08741731|H,-3.7281100631,2.2225995751,1.4034576611|H,0.9118894742,3.01 67545813,-2.2091508333|C,-0.814150703,4.7642606653,-0.9722542326|H,0.0 938294639,4.8890380106,-1.5422466852|H,-1.1723309936,5.6883536066,-0.5 449177225|S,-3.8985544818,3.0496719103,-1.9044139051|O,-3.1542645504,1 .8519459255,-2.3248843744|O,-5.2506949925,3.146280447,-1.4501237873||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0064406|RMSD=8.032e-009|RMSF=4. 368e-007|Dipole=0.9725411,0.1390869,0.0132975|PG=C01 [X(C8H8O2S1)]||@ ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 14:40:01 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5665780281,1.0473181604,0.0010369618 C,0,-1.7909782035,1.1203943657,-1.14835789 C,0,-0.9232924728,2.3082590825,-1.3759895461 C,0,-1.4273193616,3.5838520211,-0.7990507284 C,0,-2.6662653505,3.4678829006,-0.0018349662 C,0,-3.0122699203,2.2558919174,0.5795317064 H,0,0.5874076459,1.2611627634,-2.4627917677 H,0,-2.9462156574,0.096940832,0.3627535718 H,0,-1.59359231,0.2345679785,-1.7548295232 C,0,0.2339570564,2.1914610986,-2.0411101122 H,0,-3.0814345319,4.3980712683,0.3908741731 H,0,-3.7281100631,2.2225995751,1.4034576611 H,0,0.9118894742,3.0167545813,-2.2091508333 C,0,-0.814150703,4.7642606653,-0.9722542326 H,0,0.0938294639,4.8890380106,-1.5422466852 H,0,-1.1723309936,5.6883536066,-0.5449177225 S,0,-3.8985544818,3.0496719103,-1.9044139051 O,0,-3.1542645504,1.8519459255,-2.3248843744 O,0,-5.2506949925,3.146280447,-1.4501237873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4121 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4885 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0915 calculate D2E/DX2 analytically ! ! R6 R(2,18) 1.9437 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.488 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3399 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4778 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.3414 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0917 calculate D2E/DX2 analytically ! ! R13 R(6,12) 1.092 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.0812 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0793 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.0793 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4297 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.0592 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.1512 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 120.1637 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.6163 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.2132 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 97.4168 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 117.2093 calculate D2E/DX2 analytically ! ! A8 A(3,2,18) 90.9131 calculate D2E/DX2 analytically ! ! A9 A(9,2,18) 95.5066 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 115.3006 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 120.6514 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.04 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.2059 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 123.3316 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 121.4619 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.2283 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 116.4878 calculate D2E/DX2 analytically ! ! A18 A(6,5,11) 119.9021 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.8062 calculate D2E/DX2 analytically ! ! A20 A(1,6,12) 119.3362 calculate D2E/DX2 analytically ! ! A21 A(5,6,12) 120.4022 calculate D2E/DX2 analytically ! ! A22 A(3,10,7) 123.4457 calculate D2E/DX2 analytically ! ! A23 A(3,10,13) 123.5169 calculate D2E/DX2 analytically ! ! A24 A(7,10,13) 113.0372 calculate D2E/DX2 analytically ! ! A25 A(4,14,15) 123.6749 calculate D2E/DX2 analytically ! ! A26 A(4,14,16) 123.4099 calculate D2E/DX2 analytically ! ! A27 A(15,14,16) 112.9114 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 128.6211 calculate D2E/DX2 analytically ! ! A29 A(2,18,17) 119.2192 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 29.3298 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -167.0478 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) -65.9767 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) -159.7272 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 3.8952 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,18) 104.9663 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.2326 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 172.0567 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) -171.2684 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,12) 1.0209 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -30.6369 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 148.3749 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 165.0962 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -15.8919 calculate D2E/DX2 analytically ! ! D15 D(18,2,3,4) 68.4286 calculate D2E/DX2 analytically ! ! D16 D(18,2,3,10) -112.5595 calculate D2E/DX2 analytically ! ! D17 D(1,2,18,17) 51.4593 calculate D2E/DX2 analytically ! ! D18 D(3,2,18,17) -68.5736 calculate D2E/DX2 analytically ! ! D19 D(9,2,18,17) 173.9776 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 4.1893 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,14) -176.1004 calculate D2E/DX2 analytically ! ! D22 D(10,3,4,5) -174.7848 calculate D2E/DX2 analytically ! ! D23 D(10,3,4,14) 4.9254 calculate D2E/DX2 analytically ! ! D24 D(2,3,10,7) 1.5527 calculate D2E/DX2 analytically ! ! D25 D(2,3,10,13) -178.2687 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -179.5254 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,13) 0.6532 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,6) 23.6475 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,11) -177.1249 calculate D2E/DX2 analytically ! ! D30 D(14,4,5,6) -156.0687 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,11) 3.1589 calculate D2E/DX2 analytically ! ! D32 D(3,4,14,15) -0.0295 calculate D2E/DX2 analytically ! ! D33 D(3,4,14,16) -179.2682 calculate D2E/DX2 analytically ! ! D34 D(5,4,14,15) 179.6632 calculate D2E/DX2 analytically ! ! D35 D(5,4,14,16) 0.4245 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) -26.8849 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,12) 160.9092 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 174.595 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) 2.3891 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,2) -106.3326 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566578 1.047318 0.001037 2 6 0 -1.790978 1.120394 -1.148358 3 6 0 -0.923292 2.308259 -1.375990 4 6 0 -1.427319 3.583852 -0.799051 5 6 0 -2.666265 3.467883 -0.001835 6 6 0 -3.012270 2.255892 0.579532 7 1 0 0.587408 1.261163 -2.462792 8 1 0 -2.946216 0.096941 0.362754 9 1 0 -1.593592 0.234568 -1.754830 10 6 0 0.233957 2.191461 -2.041110 11 1 0 -3.081435 4.398071 0.390874 12 1 0 -3.728110 2.222600 1.403458 13 1 0 0.911889 3.016755 -2.209151 14 6 0 -0.814151 4.764261 -0.972254 15 1 0 0.093829 4.889038 -1.542247 16 1 0 -1.172331 5.688354 -0.544918 17 16 0 -3.898554 3.049672 -1.904414 18 8 0 -3.154265 1.851946 -2.324884 19 8 0 -5.250695 3.146280 -1.450124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388526 0.000000 3 C 2.487280 1.488529 0.000000 4 C 2.893450 2.514535 1.487965 0.000000 5 C 2.422618 2.755240 2.504193 1.477833 0.000000 6 C 1.412072 2.401356 2.861928 2.485163 1.388030 7 H 4.007968 2.721079 2.135361 3.496004 4.638136 8 H 1.085440 2.159974 3.464877 3.976856 3.402139 9 H 2.165717 1.091539 2.212016 3.486956 3.831180 10 C 3.649990 2.458567 1.339871 2.498260 3.768181 11 H 3.412418 3.844175 3.485212 2.194304 1.091713 12 H 2.167309 3.388082 3.949641 3.463768 2.157103 13 H 4.567641 3.467990 2.136356 2.789602 4.228351 14 C 4.223027 3.776634 2.491357 1.341395 2.460211 15 H 4.921210 4.232059 2.778956 2.137696 3.465642 16 H 4.876597 4.648991 3.489662 2.135071 2.730800 17 S 3.068277 2.955607 3.111448 2.759380 2.305047 18 O 2.530358 1.943690 2.466953 2.882708 2.871577 19 O 3.703511 4.020562 4.408422 3.903020 2.979974 6 7 8 9 10 6 C 0.000000 7 H 4.816939 0.000000 8 H 2.170812 4.671789 0.000000 9 H 3.398182 2.512343 2.516484 0.000000 10 C 4.172518 1.080832 4.503229 2.692828 0.000000 11 H 2.151583 5.607496 4.303347 4.914517 4.666422 12 H 1.091966 5.873324 2.492559 4.299211 5.250142 13 H 4.873878 1.803254 5.479505 3.771526 1.081175 14 C 3.678543 4.056817 5.302058 4.662410 2.976622 15 H 4.591651 3.775249 5.986242 4.955469 2.746893 16 H 4.053585 5.135654 5.935860 5.602243 4.055181 17 S 2.754192 4.861523 3.842606 3.641433 4.222897 18 O 2.935808 3.790535 3.216633 2.318744 3.416993 19 O 3.150054 6.217926 4.230322 4.684583 5.598424 11 12 13 14 15 11 H 0.000000 12 H 2.485194 0.000000 13 H 4.961331 5.933904 0.000000 14 C 2.670728 4.538194 2.750074 0.000000 15 H 3.749707 5.513102 2.149286 1.079300 0.000000 16 H 2.487009 4.726481 3.775061 1.079286 1.799092 17 S 2.784639 3.413959 4.820199 3.649970 4.410619 18 O 3.723359 3.790411 4.231286 3.973326 4.515148 19 O 3.108367 3.363685 6.210503 4.746488 5.622244 16 17 18 19 16 H 0.000000 17 S 4.030281 0.000000 18 O 4.670585 1.471499 0.000000 19 O 4.890254 1.429684 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 -0.121430 -1.598780 1.186017 2 6 0 0.679771 -1.554061 0.052844 3 6 0 1.560019 -0.376432 -0.179692 4 6 0 1.051762 0.913792 0.359784 5 6 0 -0.205183 0.821778 1.131543 6 6 0 -0.571840 -0.375882 1.729708 7 1 0 3.087415 -1.454822 -1.211149 8 1 0 -0.515158 -2.539194 1.558548 9 1 0 0.884671 -2.453347 -0.530902 10 6 0 2.730855 -0.513920 -0.816476 11 1 0 -0.622808 1.762351 1.495890 12 1 0 -1.305865 -0.387877 2.538073 13 1 0 3.417713 0.303601 -0.986255 14 6 0 1.676312 2.086635 0.176163 15 1 0 2.597429 2.194141 -0.375991 16 1 0 1.314858 3.021478 0.576510 17 16 0 -1.397960 0.372082 -0.788952 18 8 0 -0.652441 -0.838543 -1.168294 19 8 0 -2.759121 0.486240 -0.366810 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5588318 0.9422512 0.8590156 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 347.7640267435 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\gcf14\gaussain\exercise 3\exo frag opt to ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.644061479096E-02 A.U. after 2 cycles NFock= 1 Conv=0.15D-08 -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=2.18D-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 -1.07008 -1.01843 -0.99499 Alpha occ. eigenvalues -- -0.90240 -0.85086 -0.77492 -0.74983 -0.71956 Alpha occ. eigenvalues -- -0.63635 -0.61212 -0.60350 -0.58616 -0.54764 Alpha occ. eigenvalues -- -0.54386 -0.52822 -0.52117 -0.51494 -0.49412 Alpha occ. eigenvalues -- -0.47359 -0.45719 -0.44429 -0.43760 -0.42663 Alpha occ. eigenvalues -- -0.40589 -0.37555 -0.35053 -0.31415 Alpha virt. eigenvalues -- -0.03286 -0.01502 0.01497 0.02436 0.04755 Alpha virt. eigenvalues -- 0.07910 0.09707 0.13078 0.13465 0.14824 Alpha virt. eigenvalues -- 0.16324 0.16933 0.18462 0.19321 0.20272 Alpha virt. eigenvalues -- 0.20750 0.20904 0.21113 0.21597 0.21940 Alpha virt. eigenvalues -- 0.22191 0.22623 0.23368 0.26996 0.28009 Alpha virt. eigenvalues -- 0.28578 0.29139 0.32245 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.353766 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.877124 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.008096 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.900562 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.349686 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 3.996847 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 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 0.841808 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.827418 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854865 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.327580 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.828589 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853438 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839669 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.400780 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.838104 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 4.810145 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.624161 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.628690 Mulliken charges: 1 1 C -0.353766 2 C 0.122876 3 C -0.008096 4 C 0.099438 5 C -0.349686 6 C 0.003153 7 H 0.158192 8 H 0.172582 9 H 0.145135 10 C -0.327580 11 H 0.171411 12 H 0.146562 13 H 0.160331 14 C -0.400780 15 H 0.161896 16 H 0.161327 17 S 1.189855 18 O -0.624161 19 O -0.628690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.181184 2 C 0.268011 3 C -0.008096 4 C 0.099438 5 C -0.178275 6 C 0.149715 10 C -0.009057 14 C -0.077557 17 S 1.189855 18 O -0.624161 19 O -0.628690 APT charges: 1 1 C -0.744528 2 C 0.339088 3 C -0.023549 4 C 0.219195 5 C -0.612428 6 C 0.309547 7 H 0.215830 8 H 0.217048 9 H 0.145206 10 C -0.397919 11 H 0.185963 12 H 0.163260 13 H 0.166714 14 C -0.519309 15 H 0.170382 16 H 0.218239 17 S 1.275771 18 O -0.566518 19 O -0.762020 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.527480 2 C 0.484295 3 C -0.023549 4 C 0.219195 5 C -0.426465 6 C 0.472807 10 C -0.015375 14 C -0.130688 17 S 1.275771 18 O -0.566518 19 O -0.762020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.4729 Y= 0.3391 Z= 0.0814 Tot= 2.4973 N-N= 3.477640267435D+02 E-N=-6.237557266506D+02 KE=-3.449011858683D+01 Exact polarizability: 120.738 -11.409 119.328 -18.431 3.486 76.847 Approx polarizability: 95.246 -15.573 98.094 -20.921 3.372 65.972 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 --- -453.5436 -1.0937 -0.7637 -0.1870 0.3506 0.5456 Low frequencies --- 1.6586 57.3982 91.9009 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 37.2512124 41.3774001 34.4263775 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 -- -453.5436 57.3982 91.9009 Red. masses -- 9.1991 3.7856 7.4138 Frc consts -- 1.1149 0.0073 0.0369 IR Inten -- 35.5330 0.1063 6.8371 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 -0.04 -0.02 -0.04 -0.08 -0.10 0.11 -0.06 2 6 0.35 -0.17 0.37 -0.02 -0.01 -0.08 -0.03 0.05 -0.01 3 6 0.01 -0.03 0.04 0.04 -0.03 0.04 0.04 -0.01 0.01 4 6 0.01 -0.02 0.02 -0.02 -0.01 -0.06 0.10 0.02 -0.01 5 6 0.20 0.01 0.32 0.04 -0.04 0.03 0.03 0.11 -0.11 6 6 0.00 0.08 0.01 0.03 -0.06 -0.01 -0.06 0.15 -0.10 7 1 0.04 0.02 0.03 0.21 -0.08 0.34 0.01 -0.12 0.08 8 1 -0.24 0.03 -0.12 -0.06 -0.05 -0.14 -0.18 0.14 -0.07 9 1 0.28 -0.10 0.24 -0.05 0.03 -0.14 -0.07 0.03 0.00 10 6 0.00 0.02 -0.02 0.16 -0.07 0.27 0.06 -0.09 0.06 11 1 0.11 0.04 0.14 0.07 -0.05 0.09 0.06 0.15 -0.15 12 1 -0.19 -0.05 -0.16 0.06 -0.08 0.02 -0.10 0.20 -0.13 13 1 -0.08 0.05 -0.14 0.22 -0.09 0.40 0.11 -0.13 0.07 14 6 -0.01 -0.01 -0.02 -0.14 0.02 -0.25 0.25 -0.04 0.13 15 1 -0.05 0.00 -0.08 -0.20 0.03 -0.35 0.33 -0.12 0.24 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 -0.27 0.16 -0.27 0.00 0.09 -0.04 0.06 0.16 -0.13 19 8 -0.02 0.04 -0.02 -0.01 -0.01 0.08 -0.09 -0.41 0.20 4 5 6 A A A Frequencies -- 145.8015 175.8654 222.9951 Red. masses -- 6.3131 10.7391 5.6719 Frc consts -- 0.0791 0.1957 0.1662 IR Inten -- 4.2280 6.3288 16.4945 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.02 -0.05 -0.14 0.01 -0.06 -0.12 0.06 -0.10 2 6 0.06 0.04 -0.10 0.00 -0.01 0.04 -0.20 0.11 -0.16 3 6 0.06 0.04 -0.05 -0.04 0.02 0.03 -0.10 0.08 -0.03 4 6 0.04 0.03 -0.05 -0.06 0.03 0.00 0.04 0.09 0.09 5 6 -0.01 0.01 -0.14 -0.11 0.02 -0.10 0.19 0.08 0.29 6 6 0.07 0.01 -0.09 -0.20 0.02 -0.14 0.10 0.05 0.13 7 1 0.26 0.03 0.25 0.00 0.08 0.02 -0.14 0.01 -0.01 8 1 0.19 0.01 -0.01 -0.19 0.02 -0.09 -0.21 0.07 -0.20 9 1 0.06 0.05 -0.13 0.10 -0.03 0.11 -0.21 0.13 -0.20 10 6 0.19 0.03 0.18 -0.05 0.07 0.01 -0.06 0.01 0.06 11 1 -0.07 0.01 -0.19 -0.16 0.02 -0.15 0.23 0.07 0.35 12 1 0.08 0.00 -0.08 -0.33 0.04 -0.25 0.19 0.02 0.21 13 1 0.24 0.02 0.33 -0.09 0.10 -0.01 0.06 -0.06 0.22 14 6 0.15 0.01 0.17 -0.10 0.05 0.01 0.05 0.07 0.00 15 1 0.23 0.01 0.30 -0.08 0.08 0.06 -0.06 0.05 -0.19 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 -0.23 -0.17 0.06 -0.03 -0.16 -0.14 -0.06 -0.16 -0.08 19 8 -0.09 0.22 0.04 0.35 0.12 0.55 0.06 -0.06 -0.05 7 8 9 A A A Frequencies -- 261.7524 307.3449 329.2984 Red. masses -- 4.4658 12.7378 2.6947 Frc consts -- 0.1803 0.7089 0.1722 IR Inten -- 0.1912 57.4913 7.5254 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.01 0.17 0.01 -0.04 -0.03 0.00 -0.01 0.04 2 6 -0.07 -0.01 -0.01 0.05 -0.05 0.02 -0.04 -0.04 -0.01 3 6 -0.10 0.00 -0.07 -0.03 -0.01 -0.03 -0.06 -0.03 0.01 4 6 -0.10 0.00 -0.07 0.00 0.00 -0.01 -0.06 -0.04 0.01 5 6 -0.07 -0.03 -0.03 0.01 0.00 -0.01 -0.04 0.00 0.02 6 6 0.19 -0.01 0.17 -0.06 -0.03 -0.09 0.02 -0.01 0.05 7 1 -0.05 -0.15 0.18 0.20 0.23 0.03 0.22 0.37 -0.03 8 1 0.36 -0.02 0.34 -0.05 -0.04 -0.07 0.04 -0.01 0.08 9 1 -0.18 0.00 -0.06 0.05 -0.03 -0.02 -0.06 -0.03 -0.01 10 6 -0.04 -0.10 0.08 0.04 0.16 0.05 -0.01 0.24 0.05 11 1 -0.15 -0.04 -0.09 0.06 -0.01 0.08 -0.05 0.00 0.01 12 1 0.37 -0.01 0.33 -0.17 -0.05 -0.19 0.07 -0.02 0.10 13 1 0.02 -0.15 0.10 -0.06 0.27 0.15 -0.18 0.42 0.17 14 6 -0.06 0.00 0.11 0.06 -0.04 -0.05 0.14 -0.17 -0.10 15 1 -0.03 0.05 0.17 0.04 -0.10 -0.10 0.15 -0.43 -0.15 16 1 -0.06 -0.05 0.23 0.15 -0.01 -0.03 0.37 -0.05 -0.18 17 16 0.01 0.08 -0.14 0.18 0.30 -0.02 -0.03 -0.01 -0.04 18 8 -0.03 0.05 -0.11 -0.49 -0.25 0.21 0.06 0.03 -0.01 19 8 0.05 -0.06 0.06 0.05 -0.35 -0.06 0.00 0.03 0.02 10 11 12 A A A Frequencies -- 340.1486 402.0510 429.1212 Red. masses -- 11.7566 2.5724 3.0363 Frc consts -- 0.8014 0.2450 0.3294 IR Inten -- 81.9659 0.1840 7.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 0.01 0.14 -0.06 0.03 0.03 0.03 0.03 2 6 -0.01 0.08 -0.03 0.03 0.05 -0.02 -0.04 0.05 -0.03 3 6 0.16 0.01 0.14 -0.07 0.12 0.03 0.12 -0.03 0.20 4 6 0.15 -0.03 0.21 -0.03 0.12 0.08 0.11 -0.04 0.19 5 6 0.13 -0.06 0.14 -0.05 0.00 0.05 -0.07 -0.01 -0.09 6 6 -0.03 -0.09 -0.01 -0.08 -0.08 -0.10 0.05 0.01 0.06 7 1 -0.19 -0.04 -0.33 -0.32 -0.19 0.06 -0.22 0.11 -0.46 8 1 0.04 -0.10 -0.07 0.36 -0.11 0.13 0.05 0.01 0.02 9 1 -0.02 0.11 -0.10 0.10 0.09 -0.06 -0.13 0.10 -0.13 10 6 0.02 -0.05 -0.10 -0.10 -0.09 0.04 0.00 0.02 -0.05 11 1 0.12 -0.09 0.16 -0.14 -0.05 0.08 -0.16 -0.01 -0.21 12 1 -0.17 -0.11 -0.13 -0.25 -0.17 -0.25 0.12 0.02 0.12 13 1 0.12 -0.13 -0.08 0.10 -0.27 0.02 0.09 -0.02 0.13 14 6 -0.03 0.03 -0.06 0.12 0.01 -0.08 -0.02 -0.01 -0.06 15 1 -0.09 0.06 -0.15 0.08 -0.24 -0.20 0.12 -0.07 0.17 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 0.13 0.00 0.42 0.00 0.00 -0.03 -0.10 -0.03 -0.15 19 8 -0.04 -0.01 0.14 0.00 0.00 0.00 -0.02 0.00 -0.01 13 14 15 A A A Frequencies -- 454.9134 492.4379 550.1945 Red. masses -- 2.7987 3.6321 3.5550 Frc consts -- 0.3412 0.5189 0.6340 IR Inten -- 7.3065 3.6356 2.4789 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 -0.12 -0.10 0.02 -0.14 0.12 -0.10 -0.07 0.14 2 6 0.06 -0.04 0.06 -0.12 -0.14 0.01 -0.09 0.18 0.11 3 6 -0.03 0.05 0.13 -0.12 -0.09 0.05 0.09 0.06 -0.03 4 6 -0.03 0.13 -0.06 0.18 0.05 -0.01 0.08 0.04 -0.04 5 6 -0.03 -0.03 -0.09 0.17 -0.01 -0.08 0.05 -0.20 -0.06 6 6 0.17 -0.06 0.02 0.04 -0.01 -0.15 -0.11 -0.11 0.12 7 1 -0.10 -0.09 0.22 0.02 0.22 -0.12 0.27 -0.06 0.32 8 1 -0.40 -0.08 -0.29 0.13 -0.08 0.35 0.00 -0.15 0.02 9 1 0.16 0.03 0.00 -0.14 -0.10 -0.03 -0.12 0.18 0.07 10 6 -0.10 -0.01 0.03 -0.11 0.08 0.07 0.10 0.03 -0.04 11 1 -0.10 -0.09 -0.01 0.14 -0.03 -0.06 0.04 -0.19 -0.08 12 1 0.41 -0.01 0.24 -0.12 0.12 -0.29 -0.14 0.05 0.08 13 1 -0.17 -0.02 -0.27 -0.20 0.21 0.30 -0.07 0.09 -0.40 14 6 0.08 0.08 -0.01 0.02 0.16 0.00 0.07 0.06 -0.03 15 1 0.23 -0.05 0.19 -0.05 0.41 -0.03 -0.11 0.11 -0.33 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 0.01 0.00 0.04 0.02 0.02 -0.03 -0.04 -0.02 -0.10 19 8 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.00 16 17 18 A A A Frequencies -- 599.2449 604.6227 721.5822 Red. masses -- 1.1494 1.4050 3.4746 Frc consts -- 0.2432 0.3026 1.0659 IR Inten -- 6.5030 4.0205 4.1224 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.02 0.05 0.03 -0.03 0.03 -0.04 0.05 2 6 -0.04 0.02 -0.03 -0.01 -0.03 -0.06 -0.05 0.05 -0.01 3 6 0.01 -0.01 0.00 0.02 -0.04 0.09 0.16 -0.05 0.26 4 6 -0.02 0.00 -0.04 0.02 -0.02 0.08 -0.18 0.03 -0.26 5 6 0.04 0.00 0.06 -0.02 0.06 0.00 0.03 0.05 0.06 6 6 -0.04 -0.01 -0.02 0.04 0.03 -0.04 0.00 0.00 -0.07 7 1 0.18 -0.06 0.30 0.22 -0.11 0.47 -0.21 0.08 -0.41 8 1 0.11 -0.02 0.07 0.03 0.05 0.01 0.06 -0.04 0.08 9 1 -0.08 0.03 -0.06 -0.10 0.02 -0.16 -0.25 0.17 -0.26 10 6 0.01 0.00 0.00 -0.03 -0.01 0.00 0.01 0.01 -0.04 11 1 0.12 0.00 0.14 -0.08 0.06 -0.08 0.23 0.03 0.33 12 1 -0.09 -0.02 -0.07 0.01 -0.02 -0.06 -0.04 0.00 -0.10 13 1 -0.16 0.08 -0.30 -0.32 0.12 -0.54 0.07 -0.03 0.03 14 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.03 0.03 15 1 0.31 -0.08 0.51 -0.22 0.04 -0.30 -0.04 -0.01 -0.02 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 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 20 21 A A A Frequencies -- 783.7297 824.2758 840.9487 Red. masses -- 1.3368 5.2221 3.0403 Frc consts -- 0.4838 2.0905 1.2668 IR Inten -- 115.6950 0.1224 1.2010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 0.11 0.27 -0.13 0.05 0.02 0.01 2 6 0.02 -0.01 -0.01 0.09 -0.10 -0.14 0.04 0.18 0.03 3 6 0.01 0.01 0.02 -0.04 -0.08 0.15 -0.09 0.11 0.05 4 6 0.01 -0.01 0.02 0.04 0.04 -0.15 0.02 -0.15 -0.03 5 6 0.00 0.02 -0.01 0.06 -0.21 -0.02 0.12 -0.06 -0.09 6 6 -0.03 -0.01 -0.04 -0.19 -0.01 0.24 0.06 0.02 -0.04 7 1 -0.01 -0.01 0.02 -0.08 0.07 -0.06 -0.40 -0.10 0.21 8 1 0.41 -0.04 0.31 0.25 0.16 -0.19 -0.14 -0.01 -0.29 9 1 0.40 -0.14 0.34 0.16 -0.19 0.04 0.21 0.22 0.02 10 6 0.00 0.00 0.01 -0.14 -0.02 0.06 -0.13 0.07 0.09 11 1 0.31 0.01 0.36 0.03 -0.12 -0.25 0.31 0.02 -0.04 12 1 0.32 0.04 0.28 -0.27 -0.14 0.14 -0.07 0.14 -0.16 13 1 -0.02 0.00 -0.06 -0.29 0.12 0.08 0.01 -0.10 -0.02 14 6 0.00 -0.01 0.00 0.09 0.08 -0.04 -0.04 -0.18 -0.01 15 1 -0.04 0.01 -0.05 0.11 0.30 0.06 -0.06 0.08 0.05 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 0.03 -0.07 -0.06 0.00 0.01 0.02 0.01 -0.01 0.00 19 8 -0.05 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 22 23 24 A A A Frequencies -- 863.5402 920.2073 945.9429 Red. masses -- 2.6208 1.4089 1.5571 Frc consts -- 1.1515 0.7029 0.8209 IR Inten -- 4.6630 4.4354 7.6762 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 0.08 0.03 0.04 0.02 -0.02 -0.01 2 6 0.01 -0.04 -0.01 0.03 0.00 0.02 -0.01 0.14 0.02 3 6 0.00 -0.02 -0.02 -0.02 -0.01 -0.02 -0.01 -0.04 0.01 4 6 -0.01 0.03 0.00 0.03 0.01 0.03 0.00 0.00 -0.01 5 6 -0.02 0.02 0.02 -0.06 -0.01 -0.07 -0.03 0.04 0.03 6 6 0.05 -0.01 0.04 -0.08 -0.01 -0.04 0.02 -0.02 -0.03 7 1 0.07 0.02 -0.05 0.09 0.03 -0.01 0.48 0.20 -0.21 8 1 -0.62 0.09 -0.44 -0.28 0.05 -0.26 0.05 -0.09 -0.17 9 1 0.04 -0.12 0.12 -0.25 0.07 -0.19 0.28 0.07 0.20 10 6 0.01 -0.02 -0.01 -0.02 -0.02 0.00 -0.04 -0.13 -0.01 11 1 0.05 -0.01 0.17 0.47 -0.01 0.55 -0.16 0.01 -0.05 12 1 -0.34 -0.07 -0.31 0.27 0.01 0.27 0.03 -0.10 -0.02 13 1 -0.02 0.02 0.05 -0.09 0.06 0.08 -0.44 0.33 0.29 14 6 0.00 0.03 0.01 0.01 0.02 0.01 0.02 -0.01 -0.02 15 1 0.02 -0.04 0.02 -0.04 0.00 -0.08 0.02 0.15 0.02 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 0.11 -0.18 -0.10 -0.02 0.04 0.01 -0.01 0.01 0.00 19 8 -0.14 0.03 0.04 0.03 0.00 -0.01 0.01 0.00 0.00 25 26 27 A A A Frequencies -- 950.0938 981.8031 988.0880 Red. masses -- 1.5577 1.6255 1.5650 Frc consts -- 0.8285 0.9232 0.9002 IR Inten -- 3.4854 13.3638 44.1747 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.01 0.09 -0.01 0.07 2 6 0.01 -0.02 0.02 -0.08 -0.02 -0.05 -0.09 0.00 -0.06 3 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.02 -0.01 0.02 4 6 0.04 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 5 6 -0.09 0.07 0.07 -0.09 0.01 -0.04 0.05 0.00 0.04 6 6 -0.05 -0.02 -0.01 0.09 -0.01 0.07 -0.08 -0.01 -0.08 7 1 -0.12 -0.06 0.07 -0.08 -0.03 0.01 -0.12 -0.04 0.01 8 1 -0.05 -0.03 -0.03 -0.09 0.03 0.00 -0.36 0.04 -0.25 9 1 -0.14 0.03 -0.12 0.35 -0.21 0.41 0.37 -0.20 0.41 10 6 0.02 0.04 0.00 0.03 0.03 0.00 0.02 0.03 0.00 11 1 -0.19 0.03 0.00 0.20 -0.04 0.41 -0.20 0.01 -0.28 12 1 0.16 -0.15 0.19 -0.39 -0.10 -0.36 0.35 0.03 0.31 13 1 0.14 -0.10 -0.06 0.08 -0.06 -0.15 0.09 -0.07 -0.14 14 6 0.12 -0.04 -0.08 0.04 -0.01 -0.01 -0.02 0.01 0.00 15 1 0.07 0.65 0.07 -0.03 0.20 -0.06 0.03 -0.09 0.05 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 0.01 -0.02 -0.01 -0.05 0.07 0.01 -0.02 0.03 0.00 19 8 -0.02 0.00 0.01 0.07 -0.01 -0.02 0.03 -0.01 -0.01 28 29 30 A A A Frequencies -- 1026.0043 1039.1608 1137.3075 Red. masses -- 1.3821 1.3604 1.5413 Frc consts -- 0.8572 0.8655 1.1746 IR Inten -- 50.1797 115.9095 13.2721 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.03 2 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.05 -0.05 3 6 0.01 -0.01 0.02 0.02 -0.01 0.05 0.00 0.02 0.00 4 6 -0.03 0.01 -0.05 0.01 0.00 0.01 0.03 -0.03 -0.02 5 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.04 0.07 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.06 0.04 0.10 7 1 0.09 -0.04 0.18 0.30 -0.13 0.58 0.04 0.02 -0.02 8 1 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.07 -0.22 -0.16 9 1 0.03 0.00 0.01 0.06 -0.01 0.03 0.48 0.25 -0.33 10 6 -0.02 0.01 -0.05 -0.07 0.03 -0.14 0.00 -0.01 0.00 11 1 -0.06 0.00 -0.08 0.02 0.00 0.03 0.42 0.39 -0.29 12 1 0.03 0.01 0.03 -0.01 0.00 -0.01 -0.10 0.14 0.06 13 1 0.10 -0.04 0.18 0.30 -0.13 0.57 0.00 0.00 -0.01 14 6 0.08 -0.02 0.14 -0.02 0.01 -0.04 -0.01 0.02 0.01 15 1 -0.34 0.08 -0.55 0.11 -0.03 0.17 -0.01 -0.02 -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 -- 1146.7184 1160.5571 1182.5715 Red. masses -- 1.4848 11.1863 1.0784 Frc consts -- 1.1503 8.8771 0.8885 IR Inten -- 40.9012 200.9436 2.6814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 2 6 0.01 -0.07 -0.05 -0.08 0.00 -0.05 0.02 -0.01 -0.02 3 6 0.02 0.10 0.00 0.02 0.04 0.02 0.00 -0.03 0.00 4 6 -0.07 0.03 0.05 -0.02 0.01 0.01 -0.04 0.03 0.03 5 6 0.04 -0.06 -0.01 0.00 -0.05 -0.02 0.02 0.02 -0.01 6 6 -0.01 0.01 0.00 0.00 0.03 -0.01 0.00 0.00 0.01 7 1 0.20 0.07 -0.09 0.10 0.04 -0.04 -0.01 -0.01 0.01 8 1 -0.33 0.28 0.39 -0.23 0.21 0.28 0.31 -0.32 -0.43 9 1 0.30 0.16 -0.28 0.33 0.07 -0.01 -0.15 -0.14 0.11 10 6 0.01 -0.05 -0.02 0.01 -0.02 -0.01 0.01 0.00 0.00 11 1 -0.15 -0.18 0.12 -0.08 -0.17 0.26 -0.15 -0.10 0.13 12 1 -0.01 0.49 0.00 0.01 0.23 0.01 -0.05 0.70 -0.01 13 1 -0.08 0.06 0.04 -0.01 0.01 -0.03 0.03 -0.02 -0.02 14 6 0.02 -0.04 -0.02 0.00 -0.02 -0.01 0.01 -0.01 -0.01 15 1 0.00 0.09 0.01 0.00 0.01 0.00 0.00 0.05 0.01 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 0.00 -0.01 -0.01 -0.11 0.21 0.08 0.00 0.00 0.00 19 8 0.04 0.00 -0.01 -0.53 0.05 0.16 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1244.5182 1305.5623 1328.9150 Red. masses -- 1.3881 1.3337 1.2449 Frc consts -- 1.2667 1.3394 1.2953 IR Inten -- 0.3016 15.3392 17.5489 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.02 -0.04 -0.04 0.00 0.04 -0.01 2 6 0.01 -0.03 -0.02 0.05 0.08 -0.03 -0.01 0.02 0.03 3 6 0.03 0.12 0.02 0.01 -0.06 -0.01 -0.04 -0.07 0.01 4 6 -0.08 0.04 0.05 0.02 -0.04 -0.02 -0.07 0.01 0.04 5 6 0.02 -0.02 -0.01 -0.07 -0.01 0.05 0.02 -0.04 0.00 6 6 0.01 -0.02 0.00 0.01 -0.05 0.00 0.02 -0.01 -0.03 7 1 0.14 0.05 -0.05 -0.32 -0.18 0.13 0.36 0.22 -0.14 8 1 -0.02 -0.01 0.02 -0.21 0.21 0.32 0.03 0.01 -0.03 9 1 -0.43 -0.35 0.32 -0.11 -0.07 0.12 0.10 0.11 -0.07 10 6 0.00 -0.04 -0.01 0.00 0.01 0.00 -0.02 0.01 0.02 11 1 0.47 0.33 -0.39 0.11 0.12 -0.10 0.12 0.05 -0.10 12 1 0.01 -0.05 0.00 -0.02 0.43 -0.02 0.03 -0.01 -0.03 13 1 -0.07 0.06 0.05 -0.18 0.19 0.13 0.33 -0.35 -0.25 14 6 0.02 -0.03 -0.02 -0.01 0.00 0.01 0.00 -0.03 0.00 15 1 0.00 0.10 0.02 0.00 0.34 0.06 -0.02 0.50 0.10 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 0.01 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 37 38 39 A A A Frequencies -- 1344.2657 1371.2723 1435.2490 Red. masses -- 1.3859 2.4110 4.2107 Frc consts -- 1.4756 2.6712 5.1105 IR Inten -- 5.1538 31.9714 6.5387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.03 0.04 0.00 -0.05 0.00 0.00 0.23 -0.01 2 6 -0.04 -0.07 0.01 0.01 -0.05 -0.04 -0.16 -0.13 0.15 3 6 0.04 0.06 -0.01 0.02 0.22 0.04 0.03 0.13 0.01 4 6 -0.06 -0.01 0.03 0.15 -0.13 -0.11 0.11 -0.06 -0.07 5 6 0.06 0.00 -0.04 -0.03 0.06 0.01 -0.19 -0.13 0.17 6 6 0.00 0.04 -0.01 -0.03 0.02 0.04 0.13 -0.12 -0.16 7 1 -0.31 -0.21 0.12 0.36 0.24 -0.13 0.00 0.00 0.00 8 1 0.15 -0.15 -0.22 -0.02 -0.04 0.01 0.24 -0.04 -0.32 9 1 0.12 0.06 -0.11 -0.28 -0.24 0.18 0.19 0.21 -0.19 10 6 0.05 -0.02 -0.03 -0.07 -0.03 0.03 0.01 -0.01 -0.01 11 1 -0.09 -0.10 0.07 -0.33 -0.18 0.24 0.26 0.19 -0.27 12 1 0.02 -0.29 0.00 -0.03 0.03 0.03 0.08 0.44 -0.14 13 1 -0.27 0.31 0.21 0.08 -0.14 -0.07 -0.05 0.08 0.05 14 6 -0.02 -0.06 0.00 -0.06 -0.05 0.03 0.01 0.03 0.00 15 1 -0.03 0.45 0.10 -0.04 0.18 0.05 0.03 -0.12 -0.04 16 1 0.32 0.15 -0.17 0.39 0.19 -0.19 -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 -- 1499.9659 1604.8775 1763.8535 Red. masses -- 10.2206 8.7241 9.9427 Frc consts -- 13.5484 13.2391 18.2255 IR Inten -- 258.6951 48.8418 7.7307 Atom AN X Y Z X Y Z X Y Z 1 6 -0.29 0.28 0.39 0.23 0.04 -0.31 -0.02 0.01 0.02 2 6 0.28 -0.02 -0.22 -0.26 -0.06 0.29 0.00 -0.02 0.00 3 6 -0.03 -0.01 0.00 -0.01 0.04 0.01 0.27 -0.10 -0.16 4 6 0.00 -0.04 -0.03 -0.03 0.03 0.02 0.27 0.57 -0.07 5 6 0.11 0.29 -0.03 0.18 0.34 -0.19 -0.05 -0.02 0.04 6 6 0.04 -0.52 -0.01 -0.11 -0.39 0.17 -0.01 -0.02 0.00 7 1 0.00 0.02 -0.01 0.00 -0.03 -0.01 -0.08 0.09 0.05 8 1 -0.10 -0.01 -0.01 -0.09 0.28 0.18 0.00 -0.01 0.01 9 1 0.12 -0.01 -0.23 0.04 0.18 0.02 0.06 0.00 -0.04 10 6 -0.03 0.00 0.02 0.06 0.00 -0.03 -0.21 0.03 0.11 11 1 -0.02 0.20 -0.17 -0.12 0.08 0.08 0.09 0.08 -0.06 12 1 -0.06 -0.09 -0.05 -0.12 0.30 0.09 0.00 0.01 0.03 13 1 0.02 -0.04 -0.02 0.02 0.05 0.02 -0.07 -0.10 0.02 14 6 -0.02 0.01 0.02 -0.04 -0.06 0.01 -0.23 -0.43 0.06 15 1 -0.01 -0.05 0.02 -0.05 0.03 0.03 -0.22 -0.01 0.13 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 -0.08 0.08 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1768.2009 2723.4173 2729.5737 Red. masses -- 9.8051 1.0945 1.0945 Frc consts -- 18.0620 4.7830 4.8046 IR Inten -- 7.0205 37.1330 41.5630 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 -0.03 0.04 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.54 -0.04 -0.30 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 -0.19 -0.23 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.04 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.07 0.24 0.09 -0.26 0.56 0.26 0.03 -0.06 -0.03 8 1 0.00 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 9 1 0.09 0.05 -0.03 0.03 -0.13 -0.09 0.00 -0.01 0.00 10 6 -0.44 0.05 0.23 -0.02 -0.08 -0.01 0.00 0.01 0.00 11 1 -0.05 0.00 0.03 0.01 -0.02 -0.01 0.06 -0.14 -0.05 12 1 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.05 0.00 0.05 13 1 -0.16 -0.22 0.04 0.48 0.51 -0.13 -0.05 -0.05 0.01 14 6 0.12 0.21 -0.04 0.01 0.00 0.00 0.06 -0.04 -0.05 15 1 0.11 0.01 -0.07 -0.06 -0.01 0.04 -0.61 -0.12 0.35 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1545 2739.2803 2750.0842 Red. masses -- 1.0734 1.0706 1.0732 Frc consts -- 4.7348 4.7331 4.7823 IR Inten -- 101.5975 34.8229 135.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 2 6 0.02 -0.06 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 -0.01 0.03 0.01 0.03 -0.06 -0.02 6 6 0.00 0.00 0.01 0.04 0.00 -0.05 0.02 -0.01 -0.03 7 1 -0.03 0.07 0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 -0.06 -0.14 0.06 0.04 0.08 -0.03 0.07 0.18 -0.07 9 1 -0.18 0.79 0.51 -0.03 0.14 0.09 0.01 -0.05 -0.03 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.06 0.13 0.05 0.18 -0.40 -0.15 -0.33 0.73 0.28 12 1 0.06 0.00 -0.06 -0.57 -0.01 0.64 -0.31 -0.01 0.35 13 1 0.09 0.10 -0.02 0.01 0.01 0.00 -0.01 -0.01 0.00 14 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 15 1 -0.03 -0.01 0.02 0.08 0.02 -0.05 -0.10 -0.02 0.06 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 -- 2769.2463 2780.2977 2790.1355 Red. masses -- 1.0746 1.0549 1.0542 Frc consts -- 4.8553 4.8043 4.8355 IR Inten -- 205.5105 217.5072 151.8412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.03 0.00 -0.01 0.00 0.00 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.03 -0.09 -0.04 -0.22 0.58 0.24 0.10 -0.25 -0.11 8 1 0.34 0.82 -0.33 0.04 0.09 -0.04 -0.02 -0.06 0.02 9 1 -0.03 0.12 0.08 -0.01 0.04 0.02 0.01 -0.03 -0.02 10 6 -0.01 0.00 0.00 0.05 -0.01 -0.03 -0.02 0.00 0.01 11 1 0.04 -0.09 -0.03 0.00 0.00 0.00 -0.02 0.05 0.02 12 1 0.13 0.00 -0.15 0.01 0.00 -0.01 -0.03 0.00 0.03 13 1 0.06 0.08 -0.02 -0.39 -0.46 0.10 0.17 0.20 -0.04 14 6 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.03 -0.05 0.01 15 1 0.03 0.00 -0.02 0.23 0.03 -0.14 0.53 0.06 -0.32 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 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 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 -- 1157.752361915.350382100.94120 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): 1.55883 0.94225 0.85902 1 imaginary frequencies ignored. Zero-point vibrational energy 344898.3 (Joules/Mol) 82.43267 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 82.58 132.22 209.78 253.03 320.84 (Kelvin) 376.60 442.20 473.79 489.40 578.46 617.41 654.52 708.51 791.61 862.18 869.92 1038.19 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 1701.45 1790.58 1878.41 1912.01 1934.10 1972.95 2065.00 2158.11 2309.06 2537.79 2544.04 3918.39 3927.24 3936.71 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 98.717 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 1.211 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 0.103158D-43 -43.986498 -101.282656 Total V=0 0.273525D+17 16.436996 37.847583 Vib (Bot) 0.155956D-57 -57.806998 -133.105532 Vib (Bot) 1 0.359879D+01 0.556156 1.280597 Vib (Bot) 2 0.223650D+01 0.349569 0.804913 Vib (Bot) 3 0.139238D+01 0.143759 0.331016 Vib (Bot) 4 0.114368D+01 0.058306 0.134254 Vib (Bot) 5 0.885912D+00 -0.052610 -0.121138 Vib (Bot) 6 0.741403D+00 -0.129946 -0.299212 Vib (Bot) 7 0.616192D+00 -0.210284 -0.484197 Vib (Bot) 8 0.567652D+00 -0.245918 -0.566247 Vib (Bot) 9 0.545843D+00 -0.262933 -0.605425 Vib (Bot) 10 0.442651D+00 -0.353938 -0.814973 Vib (Bot) 11 0.406315D+00 -0.391138 -0.900628 Vib (Bot) 12 0.375460D+00 -0.425437 -0.979604 Vib (Bot) 13 0.335987D+00 -0.473677 -1.090682 Vib (Bot) 14 0.285178D+00 -0.544884 -1.254642 Vib (Bot) 15 0.249373D+00 -0.603150 -1.388804 Vib (Bot) 16 0.245789D+00 -0.609438 -1.403283 Vib (V=0) 0.413520D+03 2.616497 6.024707 Vib (V=0) 1 0.413336D+01 0.616303 1.419090 Vib (V=0) 2 0.279171D+01 0.445870 1.026655 Vib (V=0) 3 0.197944D+01 0.296541 0.682812 Vib (V=0) 4 0.174820D+01 0.242592 0.558589 Vib (V=0) 5 0.151727D+01 0.181063 0.416913 Vib (V=0) 6 0.139425D+01 0.144340 0.332355 Vib (V=0) 7 0.129353D+01 0.111777 0.257376 Vib (V=0) 8 0.125646D+01 0.099148 0.228297 Vib (V=0) 9 0.124023D+01 0.093503 0.215299 Vib (V=0) 10 0.116779D+01 0.067364 0.155111 Vib (V=0) 11 0.114428D+01 0.058531 0.134772 Vib (V=0) 12 0.112528D+01 0.051259 0.118028 Vib (V=0) 13 0.110240D+01 0.042340 0.097491 Vib (V=0) 14 0.107561D+01 0.031655 0.072888 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 0.772654D+06 5.887985 13.557587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000339 0.000000673 0.000000871 2 6 0.000000047 0.000000076 -0.000000986 3 6 0.000000228 -0.000000126 0.000000248 4 6 0.000000224 0.000000137 -0.000000176 5 6 -0.000000492 0.000000719 -0.000000975 6 6 0.000000331 -0.000001601 0.000000974 7 1 0.000000012 -0.000000006 0.000000013 8 1 -0.000000069 -0.000000007 -0.000000044 9 1 -0.000000145 -0.000000073 0.000000045 10 6 -0.000000133 0.000000042 -0.000000234 11 1 0.000000202 0.000000179 0.000000361 12 1 0.000000012 0.000000002 0.000000058 13 1 -0.000000005 0.000000008 -0.000000020 14 6 0.000000078 -0.000000079 0.000000211 15 1 -0.000000005 0.000000005 -0.000000028 16 1 -0.000000006 0.000000011 -0.000000007 17 16 -0.000000268 0.000000737 -0.000000194 18 8 0.000000993 -0.000000711 0.000000119 19 8 -0.000000666 0.000000015 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001601 RMS 0.000000437 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003066 RMS 0.000000474 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 --- 0.09249 0.10118 0.10408 0.10656 0.10774 Eigenvalues --- 0.10869 0.14120 0.14727 0.14866 0.16120 Eigenvalues --- 0.18470 0.22900 0.25904 0.26379 0.26833 Eigenvalues --- 0.26938 0.27183 0.27650 0.27936 0.28115 Eigenvalues --- 0.28714 0.36840 0.37731 0.39065 0.45015 Eigenvalues --- 0.49934 0.53986 0.61819 0.75672 0.76880 Eigenvalues --- 0.83758 Eigenvectors required to have negative eigenvalues: R6 R18 D36 D28 D37 1 -0.77734 0.21986 -0.18900 0.18259 -0.16065 R2 R11 D1 R1 D11 1 -0.15879 0.15195 0.14973 0.14620 -0.14245 Angle between quadratic step and forces= 81.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002524 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 2.62393 0.00000 0.00000 0.00000 0.00000 2.62393 R2 2.66843 0.00000 0.00000 0.00000 0.00000 2.66843 R3 2.05118 0.00000 0.00000 0.00000 0.00000 2.05119 R4 2.81291 0.00000 0.00000 0.00000 0.00000 2.81291 R5 2.06271 0.00000 0.00000 0.00000 0.00000 2.06271 R6 3.67304 0.00000 0.00000 0.00001 0.00001 3.67305 R7 2.81185 0.00000 0.00000 0.00000 0.00000 2.81185 R8 2.53199 0.00000 0.00000 0.00000 0.00000 2.53199 R9 2.79270 0.00000 0.00000 0.00000 0.00000 2.79270 R10 2.53487 0.00000 0.00000 0.00000 0.00000 2.53487 R11 2.62300 0.00000 0.00000 0.00000 0.00000 2.62300 R12 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R13 2.06352 0.00000 0.00000 0.00000 0.00000 2.06352 R14 2.04248 0.00000 0.00000 0.00000 0.00000 2.04248 R15 2.04312 0.00000 0.00000 0.00000 0.00000 2.04312 R16 2.03958 0.00000 0.00000 0.00000 0.00000 2.03958 R17 2.03955 0.00000 0.00000 0.00000 0.00000 2.03955 R18 2.78073 0.00000 0.00000 0.00000 0.00000 2.78073 R19 2.70171 0.00000 0.00000 0.00000 0.00000 2.70171 A1 2.06052 0.00000 0.00000 0.00000 0.00000 2.06052 A2 2.11449 0.00000 0.00000 0.00000 0.00000 2.11449 A3 2.09725 0.00000 0.00000 0.00000 0.00000 2.09725 A4 2.08770 0.00000 0.00000 0.00000 0.00000 2.08770 A5 2.11557 0.00000 0.00000 0.00000 0.00000 2.11557 A6 1.70024 0.00000 0.00000 0.00000 0.00000 1.70025 A7 2.04569 0.00000 0.00000 0.00000 0.00000 2.04569 A8 1.58673 0.00000 0.00000 -0.00001 -0.00001 1.58672 A9 1.66690 0.00000 0.00000 0.00000 0.00000 1.66690 A10 2.01237 0.00000 0.00000 0.00000 0.00000 2.01237 A11 2.10576 0.00000 0.00000 0.00000 0.00000 2.10577 A12 2.16491 0.00000 0.00000 0.00000 0.00000 2.16491 A13 2.01072 0.00000 0.00000 0.00000 0.00000 2.01072 A14 2.15254 0.00000 0.00000 0.00000 0.00000 2.15254 A15 2.11991 0.00000 0.00000 0.00000 0.00000 2.11991 A16 2.09838 0.00000 0.00000 0.00000 0.00000 2.09838 A17 2.03309 0.00000 0.00000 0.00000 0.00000 2.03309 A18 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A19 2.09101 0.00000 0.00000 0.00000 0.00000 2.09101 A20 2.08281 0.00000 0.00000 0.00000 0.00000 2.08281 A21 2.10142 0.00000 0.00000 0.00000 0.00000 2.10142 A22 2.15453 0.00000 0.00000 0.00000 0.00000 2.15453 A23 2.15578 0.00000 0.00000 0.00000 0.00000 2.15578 A24 1.97287 0.00000 0.00000 0.00000 0.00000 1.97287 A25 2.15853 0.00000 0.00000 0.00000 0.00000 2.15853 A26 2.15391 0.00000 0.00000 0.00000 0.00000 2.15391 A27 1.97068 0.00000 0.00000 0.00000 0.00000 1.97068 A28 2.24486 0.00000 0.00000 0.00000 0.00000 2.24486 A29 2.08077 0.00000 0.00000 0.00000 0.00000 2.08077 D1 0.51190 0.00000 0.00000 -0.00001 -0.00001 0.51189 D2 -2.91553 0.00000 0.00000 0.00000 0.00000 -2.91553 D3 -1.15151 0.00000 0.00000 0.00000 0.00000 -1.15151 D4 -2.78776 0.00000 0.00000 -0.00001 -0.00001 -2.78777 D5 0.06798 0.00000 0.00000 0.00000 0.00000 0.06798 D6 1.83201 0.00000 0.00000 0.00000 0.00000 1.83201 D7 -0.00406 0.00000 0.00000 0.00000 0.00000 -0.00406 D8 3.00296 0.00000 0.00000 0.00000 0.00000 3.00296 D9 -2.98920 0.00000 0.00000 0.00000 0.00000 -2.98920 D10 0.01782 0.00000 0.00000 0.00000 0.00000 0.01782 D11 -0.53472 0.00000 0.00000 0.00002 0.00002 -0.53469 D12 2.58963 0.00000 0.00000 0.00003 0.00003 2.58967 D13 2.88147 0.00000 0.00000 0.00001 0.00001 2.88149 D14 -0.27737 0.00000 0.00000 0.00003 0.00003 -0.27734 D15 1.19430 0.00000 0.00000 0.00002 0.00002 1.19433 D16 -1.96453 0.00000 0.00000 0.00003 0.00003 -1.96450 D17 0.89813 0.00000 0.00000 0.00000 0.00000 0.89814 D18 -1.19683 0.00000 0.00000 0.00000 0.00000 -1.19683 D19 3.03648 0.00000 0.00000 0.00000 0.00000 3.03648 D20 0.07312 0.00000 0.00000 -0.00003 -0.00003 0.07309 D21 -3.07353 0.00000 0.00000 -0.00004 -0.00004 -3.07357 D22 -3.05057 0.00000 0.00000 -0.00004 -0.00004 -3.05061 D23 0.08596 0.00000 0.00000 -0.00005 -0.00005 0.08592 D24 0.02710 0.00000 0.00000 -0.00001 -0.00001 0.02709 D25 -3.11138 0.00000 0.00000 -0.00001 -0.00001 -3.11138 D26 -3.13331 0.00000 0.00000 0.00000 0.00000 -3.13331 D27 0.01140 0.00000 0.00000 0.00000 0.00000 0.01140 D28 0.41273 0.00000 0.00000 0.00002 0.00002 0.41275 D29 -3.09141 0.00000 0.00000 0.00001 0.00001 -3.09140 D30 -2.72391 0.00000 0.00000 0.00003 0.00003 -2.72388 D31 0.05513 0.00000 0.00000 0.00002 0.00002 0.05515 D32 -0.00051 0.00000 0.00000 0.00000 0.00000 -0.00051 D33 -3.12882 0.00000 0.00000 0.00000 0.00000 -3.12882 D34 3.13571 0.00000 0.00000 -0.00001 -0.00001 3.13571 D35 0.00741 0.00000 0.00000 -0.00001 -0.00001 0.00740 D36 -0.46923 0.00000 0.00000 -0.00001 -0.00001 -0.46924 D37 2.80840 0.00000 0.00000 -0.00001 -0.00001 2.80839 D38 3.04726 0.00000 0.00000 0.00000 0.00000 3.04726 D39 0.04170 0.00000 0.00000 0.00001 0.00001 0.04170 D40 -1.85585 0.00000 0.00000 -0.00002 -0.00002 -1.85587 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000091 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.498029D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3885 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4121 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4885 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0915 -DE/DX = 0.0 ! ! R6 R(2,18) 1.9437 -DE/DX = 0.0 ! ! R7 R(3,4) 1.488 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3399 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4778 -DE/DX = 0.0 ! ! R10 R(4,14) 1.3414 -DE/DX = 0.0 ! ! R11 R(5,6) 1.388 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0917 -DE/DX = 0.0 ! ! R13 R(6,12) 1.092 -DE/DX = 0.0 ! ! R14 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R15 R(10,13) 1.0812 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0793 -DE/DX = 0.0 ! ! R17 R(14,16) 1.0793 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4297 -DE/DX = 0.0 ! ! A1 A(2,1,6) 118.0592 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.1512 -DE/DX = 0.0 ! ! A3 A(6,1,8) 120.1637 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.6163 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.2132 -DE/DX = 0.0 ! ! A6 A(1,2,18) 97.4168 -DE/DX = 0.0 ! ! A7 A(3,2,9) 117.2093 -DE/DX = 0.0 ! ! A8 A(3,2,18) 90.9131 -DE/DX = 0.0 ! ! A9 A(9,2,18) 95.5066 -DE/DX = 0.0 ! ! A10 A(2,3,4) 115.3006 -DE/DX = 0.0 ! ! A11 A(2,3,10) 120.6514 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.04 -DE/DX = 0.0 ! ! A13 A(3,4,5) 115.2059 -DE/DX = 0.0 ! ! A14 A(3,4,14) 123.3316 -DE/DX = 0.0 ! ! A15 A(5,4,14) 121.4619 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.2283 -DE/DX = 0.0 ! ! A17 A(4,5,11) 116.4878 -DE/DX = 0.0 ! ! A18 A(6,5,11) 119.9021 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.8062 -DE/DX = 0.0 ! ! A20 A(1,6,12) 119.3362 -DE/DX = 0.0 ! ! A21 A(5,6,12) 120.4022 -DE/DX = 0.0 ! ! A22 A(3,10,7) 123.4457 -DE/DX = 0.0 ! ! A23 A(3,10,13) 123.5169 -DE/DX = 0.0 ! ! A24 A(7,10,13) 113.0372 -DE/DX = 0.0 ! ! A25 A(4,14,15) 123.6749 -DE/DX = 0.0 ! ! A26 A(4,14,16) 123.4099 -DE/DX = 0.0 ! ! A27 A(15,14,16) 112.9114 -DE/DX = 0.0 ! ! A28 A(18,17,19) 128.6211 -DE/DX = 0.0 ! ! A29 A(2,18,17) 119.2192 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 29.3298 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -167.0478 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) -65.9767 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) -159.7272 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 3.8952 -DE/DX = 0.0 ! ! D6 D(8,1,2,18) 104.9663 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.2326 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 172.0567 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) -171.2684 -DE/DX = 0.0 ! ! D10 D(8,1,6,12) 1.0209 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -30.6369 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 148.3749 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 165.0962 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -15.8919 -DE/DX = 0.0 ! ! D15 D(18,2,3,4) 68.4286 -DE/DX = 0.0 ! ! D16 D(18,2,3,10) -112.5595 -DE/DX = 0.0 ! ! D17 D(1,2,18,17) 51.4593 -DE/DX = 0.0 ! ! D18 D(3,2,18,17) -68.5736 -DE/DX = 0.0 ! ! D19 D(9,2,18,17) 173.9776 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 4.1893 -DE/DX = 0.0 ! ! D21 D(2,3,4,14) -176.1004 -DE/DX = 0.0 ! ! D22 D(10,3,4,5) -174.7848 -DE/DX = 0.0 ! ! D23 D(10,3,4,14) 4.9254 -DE/DX = 0.0 ! ! D24 D(2,3,10,7) 1.5527 -DE/DX = 0.0 ! ! D25 D(2,3,10,13) -178.2687 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -179.5254 -DE/DX = 0.0 ! ! D27 D(4,3,10,13) 0.6532 -DE/DX = 0.0 ! ! D28 D(3,4,5,6) 23.6475 -DE/DX = 0.0 ! ! D29 D(3,4,5,11) -177.1249 -DE/DX = 0.0 ! ! D30 D(14,4,5,6) -156.0687 -DE/DX = 0.0 ! ! D31 D(14,4,5,11) 3.1589 -DE/DX = 0.0 ! ! D32 D(3,4,14,15) -0.0295 -DE/DX = 0.0 ! ! D33 D(3,4,14,16) -179.2682 -DE/DX = 0.0 ! ! D34 D(5,4,14,15) 179.6632 -DE/DX = 0.0 ! ! D35 D(5,4,14,16) 0.4245 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) -26.8849 -DE/DX = 0.0 ! ! D37 D(4,5,6,12) 160.9092 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 174.595 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) 2.3891 -DE/DX = 0.0 ! ! 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