Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9480. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 30-Oct-2017 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\cyy113\Desktop\Yr_3_Lab\Comp\xylylene_endo_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 -1.88838 -0.26316 -0.02472 C -0.74693 -0.71884 0.54594 C 0.25765 0.19547 1.08245 C -0.00516 1.62271 0.9715 C -1.23437 2.05018 0.31932 C -2.14104 1.15596 -0.14521 H 1.69929 -1.33674 1.52594 H -2.64545 -0.94709 -0.40852 H -0.5476 -1.78518 0.64205 C 1.46149 -0.2821 1.53777 C 0.95787 2.54361 1.31886 H -1.40238 3.12404 0.23002 H -3.06899 1.47161 -0.61602 H 1.74811 2.34446 2.03481 S 2.84706 0.67442 -0.17257 O 4.11404 0.18221 0.26188 O 2.30575 2.02472 -0.0646 H 0.87293 3.59007 1.04718 H 2.09395 0.26347 2.22737 Add virtual bond connecting atoms O17 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4465 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4555 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.377 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3555 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.427 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4588 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8062 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.4883 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7055 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5737 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3731 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0426 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4959 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4804 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6515 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.3327 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6831 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4762 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6419 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1247 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2294 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1218 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0299 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8482 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9096 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 123.229 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.7065 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5859 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 97.084 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 121.8266 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 85.2939 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.5505 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 97.4603 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7719 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 122.7817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1719 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9549 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.881 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0979 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2494 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6453 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8015 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3038 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5537 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.6648 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.3872 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5017 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.9131 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7755 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1122 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2498 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.728 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.9734 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.548 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.2066 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8502 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8656 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.73 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.9857 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.9559 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 63.086 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.4492 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.3564 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -108.6018 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.2385 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.2863 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.8232 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4587 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4319 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) -57.7688 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 65.5363 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,15) 178.712 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) -102.172 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.888383 -0.263158 -0.024720 2 6 0 -0.746932 -0.718837 0.545937 3 6 0 0.257651 0.195468 1.082446 4 6 0 -0.005161 1.622705 0.971503 5 6 0 -1.234371 2.050183 0.319323 6 6 0 -2.141035 1.155955 -0.145211 7 1 0 1.699289 -1.336741 1.525943 8 1 0 -2.645451 -0.947089 -0.408522 9 1 0 -0.547598 -1.785182 0.642054 10 6 0 1.461487 -0.282096 1.537766 11 6 0 0.957873 2.543613 1.318865 12 1 0 -1.402380 3.124042 0.230019 13 1 0 -3.068987 1.471613 -0.616022 14 1 0 1.748109 2.344459 2.034811 15 16 0 2.847063 0.674424 -0.172570 16 8 0 4.114039 0.182214 0.261881 17 8 0 2.305754 2.024719 -0.064597 18 1 0 0.872934 3.590065 1.047177 19 1 0 2.093951 0.263469 2.227373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355066 0.000000 3 C 2.457970 1.460473 0.000000 4 C 2.845253 2.492820 1.455467 0.000000 5 C 2.428507 2.820713 2.499691 1.455690 0.000000 6 C 1.446455 2.436402 2.860659 2.454967 1.355535 7 H 4.053212 2.706698 2.150040 3.459895 4.640425 8 H 1.090054 2.137163 3.457806 3.934392 3.391835 9 H 2.135146 1.089066 2.182967 3.466478 3.909711 10 C 3.696397 2.459996 1.372809 2.469813 3.767198 11 C 4.217150 3.761297 2.461705 1.377014 2.459368 12 H 3.431358 3.911155 3.472590 2.180833 1.090585 13 H 2.180113 3.397081 3.947133 3.453997 2.139025 14 H 4.925993 4.222056 2.783276 2.173823 3.453214 15 S 4.829634 3.920998 2.917108 3.216103 4.335063 16 O 6.025742 4.951931 3.942744 4.421130 5.665518 17 O 4.777736 4.149547 2.976003 2.564263 3.560973 18 H 4.860161 4.630534 3.450088 2.155756 2.709565 19 H 4.605241 3.444237 2.165059 2.798393 4.232107 6 7 8 9 10 6 C 0.000000 7 H 4.873846 0.000000 8 H 2.178661 4.771871 0.000000 9 H 3.436439 2.455781 2.491405 0.000000 10 C 4.228305 1.081187 4.593168 2.664205 0.000000 11 C 3.697613 3.955973 5.305922 4.632816 2.878572 12 H 2.135363 5.585549 4.304308 5.000091 4.638288 13 H 1.087381 5.933913 2.464256 4.306608 5.314084 14 H 4.614161 3.716526 6.008954 4.925848 2.688493 15 S 5.011361 2.871779 5.731726 4.270480 2.400000 16 O 6.343488 3.120272 6.885889 5.074055 2.979849 17 O 4.531576 3.767895 5.784839 4.812101 2.932874 18 H 4.053479 5.018515 5.923163 5.574524 3.947240 19 H 4.935665 1.791210 5.556557 3.699728 1.083148 11 12 13 14 15 11 C 0.000000 12 H 2.663321 0.000000 13 H 4.594407 2.494772 0.000000 14 H 1.084764 3.713570 5.567153 0.000000 15 S 3.047505 4.921430 5.985968 2.978128 0.000000 16 O 4.081030 6.251899 7.350451 3.662814 1.426971 17 O 2.000000 3.878862 5.431191 2.195613 1.458756 18 H 1.084477 2.462109 4.774182 1.814631 3.726383 19 H 2.704647 4.939295 6.016680 2.118303 2.548684 16 17 18 19 16 O 0.000000 17 O 2.602174 0.000000 18 H 4.768113 2.395688 0.000000 19 H 2.819666 2.898273 3.734968 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747792 -1.092634 -0.469441 2 6 0 -1.606341 -1.548313 0.101216 3 6 0 -0.601758 -0.634008 0.637725 4 6 0 -0.864570 0.793229 0.526782 5 6 0 -2.093780 1.220707 -0.125398 6 6 0 -3.000444 0.326479 -0.589932 7 1 0 0.839880 -2.166217 1.081222 8 1 0 -3.504860 -1.776565 -0.853243 9 1 0 -1.407007 -2.614658 0.197333 10 6 0 0.602078 -1.111572 1.093045 11 6 0 0.098464 1.714137 0.874144 12 1 0 -2.261789 2.294566 -0.214702 13 1 0 -3.928396 0.642137 -1.060743 14 1 0 0.888700 1.514983 1.590090 15 16 0 1.987654 -0.155052 -0.617291 16 8 0 3.254630 -0.647262 -0.182840 17 8 0 1.446345 1.195243 -0.509318 18 1 0 0.013525 2.760589 0.602456 19 1 0 1.234542 -0.566007 1.782652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0170428 0.6905535 0.5924458 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4767727714 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) = -0.356306845833E-02 A.U. after 22 cycles NFock= 21 Conv=0.68D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.88D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.80D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.52D-05 Max=8.70D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.89D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.75D-06 Max=9.09D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.19D-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 -- -1.17035 -1.10103 -1.08252 -1.01651 -0.99013 Alpha occ. eigenvalues -- -0.90385 -0.84757 -0.77481 -0.75076 -0.71703 Alpha occ. eigenvalues -- -0.63538 -0.61214 -0.59172 -0.56593 -0.54708 Alpha occ. eigenvalues -- -0.54125 -0.52932 -0.51817 -0.51249 -0.49644 Alpha occ. eigenvalues -- -0.48078 -0.45684 -0.44770 -0.43500 -0.42975 Alpha occ. eigenvalues -- -0.39915 -0.37750 -0.34517 -0.31021 Alpha virt. eigenvalues -- -0.03512 -0.01762 0.02046 0.03125 0.04160 Alpha virt. eigenvalues -- 0.08913 0.09988 0.14111 0.14241 0.15937 Alpha virt. eigenvalues -- 0.16801 0.18096 0.18656 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20948 0.21162 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22342 0.22484 0.23730 0.27421 0.28382 Alpha virt. eigenvalues -- 0.28938 0.29533 0.32614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054974 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792558 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163066 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063950 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226286 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824854 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859628 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840021 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548433 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066155 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858418 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846022 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855701 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808723 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.625000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.628086 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853314 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.823922 Mulliken charges: 1 1 C -0.054974 2 C -0.260887 3 C 0.207442 4 C -0.163066 5 C -0.063950 6 C -0.226286 7 H 0.175146 8 H 0.140372 9 H 0.159979 10 C -0.548433 11 C -0.066155 12 H 0.141582 13 H 0.153978 14 H 0.144299 15 S 1.191277 16 O -0.625000 17 O -0.628086 18 H 0.146686 19 H 0.176078 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085398 2 C -0.100908 3 C 0.207442 4 C -0.163066 5 C 0.077632 6 C -0.072308 10 C -0.197210 11 C 0.224829 15 S 1.191277 16 O -0.625000 17 O -0.628086 APT charges: 1 1 C -0.054974 2 C -0.260887 3 C 0.207442 4 C -0.163066 5 C -0.063950 6 C -0.226286 7 H 0.175146 8 H 0.140372 9 H 0.159979 10 C -0.548433 11 C -0.066155 12 H 0.141582 13 H 0.153978 14 H 0.144299 15 S 1.191277 16 O -0.625000 17 O -0.628086 18 H 0.146686 19 H 0.176078 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085398 2 C -0.100908 3 C 0.207442 4 C -0.163066 5 C 0.077632 6 C -0.072308 10 C -0.197210 11 C 0.224829 15 S 1.191277 16 O -0.625000 17 O -0.628086 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4823 Y= 0.7203 Z= -0.5306 Tot= 2.6386 N-N= 3.374767727714D+02 E-N=-6.034746803209D+02 KE=-3.431280926380D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.164 -15.569 106.939 17.171 -1.726 38.822 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 -0.000004798 0.000015060 0.000009388 2 6 0.000005545 -0.000029560 -0.000002901 3 6 0.000037145 -0.000085711 0.000035737 4 6 -0.000050047 0.000036340 -0.000018307 5 6 -0.000028175 0.000029164 -0.000017074 6 6 0.000000788 -0.000027339 -0.000005375 7 1 -0.000012348 -0.000015497 -0.000000612 8 1 -0.000009102 -0.000002064 -0.000000654 9 1 0.000007431 0.000011205 -0.000014400 10 6 0.002697534 0.001881119 -0.003383644 11 6 0.000757298 -0.000234964 -0.000666452 12 1 0.000012670 -0.000011271 0.000003539 13 1 -0.000012418 -0.000002594 -0.000000947 14 1 -0.000007346 0.000004568 0.000001727 15 16 -0.002672407 -0.001901402 0.003404937 16 8 -0.000035116 0.000005325 -0.000024769 17 8 -0.000688169 0.000279737 0.000686125 18 1 0.000000113 0.000024697 -0.000003446 19 1 0.000001402 0.000023187 -0.000002875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003404937 RMS 0.000905471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012915669 RMS 0.002583377 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08590 0.00709 0.00852 0.00910 0.01120 Eigenvalues --- 0.01639 0.01983 0.02269 0.02292 0.02450 Eigenvalues --- 0.02544 0.02797 0.03045 0.03271 0.04349 Eigenvalues --- 0.04960 0.06424 0.07049 0.07883 0.08461 Eigenvalues --- 0.10268 0.10710 0.10935 0.10967 0.11183 Eigenvalues --- 0.11214 0.14195 0.14849 0.15034 0.16486 Eigenvalues --- 0.19998 0.23616 0.25804 0.26251 0.26373 Eigenvalues --- 0.26654 0.27394 0.27502 0.27959 0.28061 Eigenvalues --- 0.29298 0.40559 0.41589 0.42442 0.45505 Eigenvalues --- 0.49578 0.61748 0.63732 0.66890 0.70741 Eigenvalues --- 0.85505 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D25 1 -0.71054 0.30486 0.25669 0.21673 -0.18411 A28 R7 R9 D28 D26 1 -0.16325 0.15906 0.14210 -0.13900 -0.13780 RFO step: Lambda0=1.077946627D-03 Lambda=-1.44531160D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02814016 RMS(Int)= 0.00039997 Iteration 2 RMS(Cart)= 0.00056416 RMS(Int)= 0.00017690 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56070 0.00035 0.00000 -0.00157 -0.00157 2.55913 R2 2.73340 0.00058 0.00000 0.00297 0.00297 2.73637 R3 2.05990 0.00001 0.00000 0.00021 0.00021 2.06011 R4 2.75989 -0.00020 0.00000 0.00122 0.00122 2.76112 R5 2.05804 -0.00001 0.00000 0.00038 0.00038 2.05842 R6 2.75043 -0.00210 0.00000 0.00734 0.00734 2.75778 R7 2.59423 0.00058 0.00000 -0.00147 -0.00147 2.59276 R8 2.75086 -0.00031 0.00000 0.00607 0.00607 2.75693 R9 2.60218 -0.00221 0.00000 -0.01281 -0.01281 2.58937 R10 2.56159 0.00027 0.00000 -0.00270 -0.00270 2.55889 R11 2.06091 -0.00001 0.00000 0.00011 0.00011 2.06102 R12 2.05485 0.00001 0.00000 0.00057 0.00057 2.05543 R13 2.04315 0.00001 0.00000 0.00262 0.00262 2.04576 R14 2.04685 0.00001 0.00000 0.00379 0.00379 2.05064 R15 2.04991 -0.00001 0.00000 -0.00198 -0.00198 2.04792 R16 3.77945 -0.00468 0.00000 0.14426 0.14426 3.92371 R17 2.04936 0.00002 0.00000 -0.00168 -0.00168 2.04768 R18 2.69658 -0.00004 0.00000 0.00204 0.00204 2.69862 R19 2.75665 0.00050 0.00000 -0.00965 -0.00965 2.74700 A1 2.10847 0.00011 0.00000 0.00026 0.00026 2.10872 A2 2.12037 -0.00005 0.00000 0.00078 0.00078 2.12115 A3 2.05435 -0.00006 0.00000 -0.00104 -0.00104 2.05331 A4 2.12186 -0.00066 0.00000 0.00073 0.00073 2.12259 A5 2.11836 0.00035 0.00000 0.00007 0.00007 2.11843 A6 2.04278 0.00032 0.00000 -0.00079 -0.00079 2.04199 A7 2.05069 0.00035 0.00000 0.00030 0.00030 2.05099 A8 2.10278 0.00237 0.00000 -0.00009 -0.00009 2.10269 A9 2.12322 -0.00289 0.00000 -0.00052 -0.00053 2.12269 A10 2.06529 0.00108 0.00000 -0.00321 -0.00321 2.06209 A11 2.10632 -0.00621 0.00000 0.00416 0.00415 2.11047 A12 2.10271 0.00497 0.00000 -0.00020 -0.00021 2.10250 A13 2.12305 -0.00093 0.00000 0.00090 0.00090 2.12395 A14 2.04421 0.00045 0.00000 -0.00233 -0.00233 2.04188 A15 2.11585 0.00048 0.00000 0.00144 0.00144 2.11729 A16 2.09652 0.00001 0.00000 0.00105 0.00105 2.09757 A17 2.06001 -0.00001 0.00000 -0.00161 -0.00161 2.05840 A18 2.12665 0.00000 0.00000 0.00056 0.00056 2.12721 A19 2.12772 -0.00001 0.00000 -0.00132 -0.00140 2.12632 A20 2.15075 -0.00001 0.00000 -0.00423 -0.00431 2.14645 A21 1.94965 0.00002 0.00000 -0.00163 -0.00171 1.94794 A22 2.15698 -0.00054 0.00000 0.00827 0.00719 2.16417 A23 1.69444 -0.01001 0.00000 -0.02427 -0.02408 1.67036 A24 2.12627 0.00136 0.00000 0.00529 0.00494 2.13122 A25 1.48866 0.00018 0.00000 -0.05238 -0.05222 1.43644 A26 1.98183 -0.00025 0.00000 -0.00260 -0.00286 1.97897 A27 1.70100 0.00779 0.00000 0.02359 0.02364 1.72464 A28 2.24749 0.00003 0.00000 -0.00097 -0.00097 2.24652 A29 2.14294 -0.01292 0.00000 -0.01407 -0.01407 2.12888 D1 0.02045 0.00052 0.00000 -0.00021 -0.00021 0.02024 D2 3.14081 0.00098 0.00000 0.00058 0.00058 3.14139 D3 -3.12206 -0.00009 0.00000 -0.00025 -0.00025 -3.12231 D4 -0.00171 0.00037 0.00000 0.00054 0.00054 -0.00117 D5 -0.00435 -0.00039 0.00000 -0.00073 -0.00073 -0.00508 D6 3.13540 -0.00049 0.00000 -0.00083 -0.00083 3.13457 D7 3.13813 0.00019 0.00000 -0.00069 -0.00069 3.13744 D8 -0.00530 0.00009 0.00000 -0.00079 -0.00079 -0.00609 D9 -0.00966 0.00028 0.00000 0.00027 0.00027 -0.00939 D10 -3.03102 0.00200 0.00000 0.00317 0.00317 -3.02785 D11 -3.13090 -0.00017 0.00000 -0.00050 -0.00050 -3.13140 D12 0.13093 0.00156 0.00000 0.00240 0.00240 0.13333 D13 -0.01594 -0.00118 0.00000 0.00061 0.00060 -0.01533 D14 -3.01550 -0.00033 0.00000 -0.00533 -0.00534 -3.02084 D15 3.00392 -0.00254 0.00000 -0.00230 -0.00230 3.00162 D16 0.00436 -0.00169 0.00000 -0.00824 -0.00824 -0.00388 D17 -0.01271 -0.00078 0.00000 -0.02004 -0.02003 -0.03273 D18 -2.77461 -0.00078 0.00000 0.00414 0.00413 -2.77048 D19 -3.02898 0.00077 0.00000 -0.01708 -0.01707 -3.04605 D20 0.49230 0.00077 0.00000 0.00711 0.00710 0.49939 D21 0.03229 0.00133 0.00000 -0.00157 -0.00156 0.03073 D22 -3.12179 0.00088 0.00000 -0.00066 -0.00065 -3.12245 D23 3.03216 -0.00046 0.00000 0.00473 0.00472 3.03688 D24 -0.12192 -0.00091 0.00000 0.00564 0.00563 -0.11630 D25 -0.45302 -0.00051 0.00000 0.05441 0.05451 -0.39851 D26 1.10106 -0.00698 0.00000 -0.02388 -0.02392 1.07714 D27 2.90509 -0.00387 0.00000 -0.01011 -0.01015 2.89494 D28 2.83365 0.00071 0.00000 0.04858 0.04866 2.88232 D29 -1.89546 -0.00577 0.00000 -0.02971 -0.02976 -1.92522 D30 -0.09143 -0.00265 0.00000 -0.01594 -0.01599 -0.10742 D31 -0.02245 -0.00054 0.00000 0.00159 0.00158 -0.02087 D32 3.12105 -0.00043 0.00000 0.00169 0.00169 3.12274 D33 3.13214 -0.00007 0.00000 0.00066 0.00066 3.13281 D34 -0.00754 0.00004 0.00000 0.00077 0.00077 -0.00677 D35 -1.00826 0.00068 0.00000 0.01334 0.01262 -0.99563 D36 1.14382 0.00032 0.00000 0.01714 0.01797 1.16179 D37 3.11911 -0.00018 0.00000 0.00811 0.00800 3.12712 D38 -1.78324 -0.00002 0.00000 -0.02992 -0.02992 -1.81316 Item Value Threshold Converged? Maximum Force 0.012916 0.000450 NO RMS Force 0.002583 0.000300 NO Maximum Displacement 0.125885 0.001800 NO RMS Displacement 0.028398 0.001200 NO Predicted change in Energy=-1.933142D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878625 -0.262864 -0.031160 2 6 0 -0.733324 -0.711817 0.535126 3 6 0 0.263979 0.207388 1.078561 4 6 0 -0.011881 1.636986 0.979272 5 6 0 -1.249423 2.055674 0.329972 6 6 0 -2.145402 1.156142 -0.140840 7 1 0 1.713030 -1.318193 1.518988 8 1 0 -2.629904 -0.950370 -0.420229 9 1 0 -0.523487 -1.777109 0.622468 10 6 0 1.472942 -0.262601 1.525762 11 6 0 0.932996 2.562865 1.336343 12 1 0 -1.427828 3.128627 0.249685 13 1 0 -3.076939 1.464764 -0.609933 14 1 0 1.752910 2.360958 2.015616 15 16 0 2.839122 0.624448 -0.157047 16 8 0 4.102189 0.115599 0.273142 17 8 0 2.334282 1.985604 -0.082933 18 1 0 0.845120 3.608783 1.067093 19 1 0 2.098096 0.284944 2.223567 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354235 0.000000 3 C 2.458326 1.461120 0.000000 4 C 2.848707 2.496922 1.459352 0.000000 5 C 2.429388 2.822667 2.503384 1.458904 0.000000 6 C 1.448025 2.437245 2.862199 2.457187 1.354104 7 H 4.051748 2.705610 2.149680 3.464057 4.644660 8 H 1.090165 2.136967 3.458516 3.937900 3.391877 9 H 2.134612 1.089269 2.183197 3.470604 3.911874 10 C 3.695539 2.459831 1.372032 2.472202 3.770356 11 C 4.214264 3.760601 2.462176 1.370236 2.456213 12 H 3.432827 3.913160 3.476044 2.182245 1.090643 13 H 2.180741 3.397233 3.948890 3.456850 2.138319 14 H 4.925625 4.220801 2.780801 2.170860 3.456675 15 S 4.802115 3.876478 2.886526 3.231823 4.359106 16 O 6.000497 4.912783 3.922879 4.442838 5.692703 17 O 4.775654 4.131378 2.966020 2.598903 3.608094 18 H 4.859485 4.630557 3.450702 2.151777 2.709724 19 H 4.604150 3.444025 2.163572 2.797909 4.234038 6 7 8 9 10 6 C 0.000000 7 H 4.874921 0.000000 8 H 2.179494 4.770423 0.000000 9 H 3.437616 2.452826 2.491528 0.000000 10 C 4.228806 1.082572 4.592740 2.663719 0.000000 11 C 3.692895 3.962881 5.303077 4.633178 2.882825 12 H 2.134975 5.590199 4.304879 5.002304 4.641473 13 H 1.087685 5.934724 2.463472 4.306816 5.314734 14 H 4.615054 3.712732 6.008935 4.924067 2.683542 15 S 5.012828 2.801969 5.697330 4.205027 2.342040 16 O 6.347164 3.052207 6.851141 5.010114 2.936840 17 O 4.556197 3.723866 5.777271 4.777283 2.895554 18 H 4.051884 5.023203 5.922313 5.574818 3.948690 19 H 4.935249 1.792974 5.556046 3.699767 1.085152 11 12 13 14 15 11 C 0.000000 12 H 2.659775 0.000000 13 H 4.590577 2.495386 0.000000 14 H 1.083715 3.718189 5.569930 0.000000 15 S 3.101773 4.964193 5.992580 2.985932 0.000000 16 O 4.142860 6.297616 7.357985 3.687406 1.428050 17 O 2.076337 3.945961 5.461714 2.209704 1.453652 18 H 1.083587 2.462722 4.774074 1.811311 3.792205 19 H 2.708053 4.941143 6.016784 2.114765 2.516288 16 17 18 19 16 O 0.000000 17 O 2.597923 0.000000 18 H 4.841610 2.484929 0.000000 19 H 2.801647 2.875409 3.735678 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717736 -1.140318 -0.449542 2 6 0 -1.563671 -1.555390 0.124741 3 6 0 -0.582749 -0.606104 0.645819 4 6 0 -0.884959 0.815611 0.515032 5 6 0 -2.130798 1.196878 -0.141414 6 6 0 -3.010682 0.270742 -0.590494 7 1 0 0.894643 -2.094598 1.117854 8 1 0 -3.456740 -1.850032 -0.821885 9 1 0 -1.334182 -2.614429 0.235543 10 6 0 0.635205 -1.043701 1.101412 11 6 0 0.043190 1.766433 0.849730 12 1 0 -2.328991 2.264311 -0.245387 13 1 0 -3.948320 0.551639 -1.064826 14 1 0 0.867525 1.594865 1.531987 15 16 0 1.982747 -0.169653 -0.603088 16 8 0 3.255489 -0.645482 -0.163724 17 8 0 1.453071 1.183332 -0.558604 18 1 0 -0.064230 2.804270 0.557297 19 1 0 1.251064 -0.469289 1.785754 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0147207 0.6914868 0.5924100 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4076080784 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\cyy113\Desktop\Yr_3_Lab\Comp\xylylene_endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.013740 0.000012 -0.005625 Ang= 1.70 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) = -0.372350490096E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000103097 0.000148464 -0.000050501 2 6 0.000158150 0.000040624 0.000121670 3 6 -0.000533560 0.000193941 -0.000047683 4 6 -0.000656402 -0.000629578 -0.000331077 5 6 0.000186011 0.000019087 0.000170884 6 6 -0.000070093 -0.000192471 -0.000034997 7 1 -0.000078504 -0.000097258 0.000129476 8 1 0.000002323 -0.000001147 -0.000000391 9 1 -0.000002832 0.000002088 -0.000002439 10 6 0.000418272 0.000002959 -0.000096852 11 6 0.000810223 0.000129925 -0.000379258 12 1 -0.000000233 -0.000002592 -0.000003968 13 1 0.000006814 0.000000547 -0.000003890 14 1 0.000073078 0.000018607 0.000101167 15 16 0.000156131 -0.000552795 -0.000240240 16 8 0.000097255 -0.000011854 0.000025401 17 8 -0.000243798 0.000766129 0.000241089 18 1 -0.000129385 0.000186999 0.000193557 19 1 -0.000090351 -0.000021675 0.000208052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000810223 RMS 0.000256115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000874166 RMS 0.000185643 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08598 0.00708 0.00846 0.00909 0.01120 Eigenvalues --- 0.01652 0.01951 0.02275 0.02287 0.02473 Eigenvalues --- 0.02599 0.02784 0.03047 0.03261 0.04349 Eigenvalues --- 0.04959 0.06422 0.07050 0.07882 0.08465 Eigenvalues --- 0.10270 0.10714 0.10942 0.11012 0.11192 Eigenvalues --- 0.11217 0.14194 0.14849 0.15034 0.16486 Eigenvalues --- 0.20010 0.23622 0.25804 0.26251 0.26372 Eigenvalues --- 0.26653 0.27394 0.27502 0.27960 0.28061 Eigenvalues --- 0.29281 0.40559 0.41594 0.42443 0.45504 Eigenvalues --- 0.49609 0.61787 0.63732 0.66907 0.70746 Eigenvalues --- 0.85823 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D25 1 -0.70933 0.30532 0.25551 0.21399 -0.18631 A28 R7 D26 R9 D28 1 -0.16282 0.15838 -0.14184 0.13913 -0.13883 RFO step: Lambda0=7.380006810D-07 Lambda=-1.11217431D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00329704 RMS(Int)= 0.00000715 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000129 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55913 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76112 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75778 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R7 2.59276 0.00034 0.00000 -0.00023 -0.00023 2.59253 R8 2.75693 -0.00014 0.00000 -0.00049 -0.00049 2.75644 R9 2.58937 0.00087 0.00000 0.00080 0.00080 2.59017 R10 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04576 0.00008 0.00000 0.00005 0.00005 2.04581 R14 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R15 2.04792 0.00012 0.00000 0.00046 0.00046 2.04839 R16 3.92371 -0.00007 0.00000 -0.00085 -0.00085 3.92286 R17 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R18 2.69862 0.00010 0.00000 -0.00031 -0.00031 2.69831 R19 2.74700 0.00063 0.00000 0.00082 0.00082 2.74782 A1 2.10872 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A5 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05099 0.00003 0.00000 -0.00003 -0.00003 2.05096 A8 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A9 2.12269 0.00003 0.00000 -0.00028 -0.00028 2.12241 A10 2.06209 0.00000 0.00000 0.00028 0.00028 2.06236 A11 2.11047 0.00015 0.00000 -0.00045 -0.00046 2.11001 A12 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A13 2.12395 0.00003 0.00000 -0.00016 -0.00016 2.12380 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A15 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.05840 0.00002 0.00000 0.00006 0.00006 2.05845 A18 2.12721 0.00001 0.00000 -0.00006 -0.00006 2.12716 A19 2.12632 -0.00006 0.00000 -0.00006 -0.00006 2.12626 A20 2.14645 -0.00008 0.00000 0.00009 0.00009 2.14654 A21 1.94794 0.00003 0.00000 0.00001 0.00001 1.94794 A22 2.16417 0.00001 0.00000 0.00004 0.00004 2.16421 A23 1.67036 0.00061 0.00000 0.00284 0.00284 1.67319 A24 2.13122 -0.00003 0.00000 0.00025 0.00024 2.13146 A25 1.43644 -0.00002 0.00000 -0.00205 -0.00205 1.43439 A26 1.97897 -0.00002 0.00000 -0.00091 -0.00091 1.97806 A27 1.72464 -0.00031 0.00000 0.00333 0.00333 1.72797 A28 2.24652 -0.00006 0.00000 0.00016 0.00016 2.24668 A29 2.12888 0.00050 0.00000 -0.00091 -0.00091 2.12796 D1 0.02024 -0.00004 0.00000 -0.00010 -0.00010 0.02014 D2 3.14139 -0.00007 0.00000 -0.00003 -0.00003 3.14136 D3 -3.12231 0.00001 0.00000 -0.00001 -0.00001 -3.12232 D4 -0.00117 -0.00003 0.00000 0.00006 0.00006 -0.00111 D5 -0.00508 0.00003 0.00000 0.00020 0.00019 -0.00489 D6 3.13457 0.00003 0.00000 0.00018 0.00018 3.13475 D7 3.13744 -0.00001 0.00000 0.00011 0.00011 3.13755 D8 -0.00609 -0.00001 0.00000 0.00009 0.00009 -0.00600 D9 -0.00939 -0.00003 0.00000 -0.00058 -0.00058 -0.00998 D10 -3.02785 -0.00014 0.00000 -0.00183 -0.00183 -3.02968 D11 -3.13140 0.00001 0.00000 -0.00065 -0.00065 -3.13204 D12 0.13333 -0.00011 0.00000 -0.00189 -0.00189 0.13144 D13 -0.01533 0.00009 0.00000 0.00113 0.00113 -0.01420 D14 -3.02084 -0.00001 0.00000 -0.00179 -0.00179 -3.02263 D15 3.00162 0.00020 0.00000 0.00245 0.00245 3.00407 D16 -0.00388 0.00010 0.00000 -0.00048 -0.00048 -0.00436 D17 -0.03273 -0.00008 0.00000 -0.00109 -0.00109 -0.03383 D18 -2.77048 0.00024 0.00000 -0.00120 -0.00120 -2.77168 D19 -3.04605 -0.00020 0.00000 -0.00241 -0.00241 -3.04846 D20 0.49939 0.00013 0.00000 -0.00252 -0.00252 0.49687 D21 0.03073 -0.00010 0.00000 -0.00109 -0.00109 0.02964 D22 -3.12245 -0.00006 0.00000 -0.00065 -0.00065 -3.12310 D23 3.03688 0.00002 0.00000 0.00175 0.00175 3.03863 D24 -0.11630 0.00006 0.00000 0.00218 0.00219 -0.11411 D25 -0.39851 0.00001 0.00000 0.00361 0.00361 -0.39490 D26 1.07714 0.00039 0.00000 0.00303 0.00303 1.08017 D27 2.89494 0.00041 0.00000 0.00904 0.00904 2.90397 D28 2.88232 -0.00010 0.00000 0.00063 0.00063 2.88295 D29 -1.92522 0.00028 0.00000 0.00006 0.00006 -1.92516 D30 -0.10742 0.00030 0.00000 0.00606 0.00606 -0.10136 D31 -0.02087 0.00004 0.00000 0.00042 0.00042 -0.02045 D32 3.12274 0.00004 0.00000 0.00044 0.00044 3.12318 D33 3.13281 0.00000 0.00000 -0.00004 -0.00004 3.13277 D34 -0.00677 0.00000 0.00000 -0.00002 -0.00002 -0.00679 D35 -0.99563 0.00008 0.00000 0.00491 0.00492 -0.99071 D36 1.16179 0.00003 0.00000 0.00462 0.00462 1.16641 D37 3.12712 0.00003 0.00000 0.00319 0.00318 3.13030 D38 -1.81316 -0.00003 0.00000 -0.00524 -0.00524 -1.81840 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013747 0.001800 NO RMS Displacement 0.003300 0.001200 NO Predicted change in Energy=-5.191886D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.879190 -0.263297 -0.031052 2 6 0 -0.734164 -0.712507 0.535697 3 6 0 0.263446 0.206654 1.078509 4 6 0 -0.011458 1.636247 0.977389 5 6 0 -1.248799 2.055209 0.328460 6 6 0 -2.145293 1.155704 -0.141710 7 1 0 1.710300 -1.319055 1.525060 8 1 0 -2.630758 -0.950724 -0.419693 9 1 0 -0.524891 -1.777828 0.623776 10 6 0 1.471383 -0.263154 1.528295 11 6 0 0.933773 2.561781 1.336043 12 1 0 -1.426714 3.128175 0.247382 13 1 0 -3.076667 1.464489 -0.610973 14 1 0 1.754024 2.358653 2.014937 15 16 0 2.840852 0.628314 -0.160857 16 8 0 4.103273 0.115419 0.265867 17 8 0 2.338622 1.990601 -0.081513 18 1 0 0.843581 3.609278 1.073010 19 1 0 2.096531 0.285870 2.224826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354281 0.000000 3 C 2.458224 1.461070 0.000000 4 C 2.848446 2.496806 1.459293 0.000000 5 C 2.429426 2.822773 2.503321 1.458647 0.000000 6 C 1.447971 2.437288 2.862106 2.456940 1.354205 7 H 4.052227 2.705946 2.149554 3.463842 4.644758 8 H 1.090161 2.136957 3.458402 3.937637 3.391928 9 H 2.134650 1.089249 2.183214 3.470528 3.911960 10 C 3.695659 2.460001 1.371910 2.471849 3.770119 11 C 4.214591 3.760788 2.462171 1.370659 2.456717 12 H 3.432833 3.913258 3.476018 2.182134 1.090635 13 H 2.180712 3.397276 3.948778 3.456573 2.138361 14 H 4.925539 4.220338 2.780255 2.171474 3.457344 15 S 4.805270 3.881202 2.890822 3.232214 4.358980 16 O 6.001787 4.915187 3.925937 4.444119 5.693099 17 O 4.782525 4.138811 2.972285 2.601867 3.611349 18 H 4.860995 4.632042 3.451730 2.152461 2.710635 19 H 4.604012 3.444234 2.163451 2.797005 4.232966 6 7 8 9 10 6 C 0.000000 7 H 4.875259 0.000000 8 H 2.179447 4.771008 0.000000 9 H 3.437627 2.453337 2.491507 0.000000 10 C 4.228760 1.082598 4.592926 2.664113 0.000000 11 C 3.693434 3.962273 5.303412 4.633274 2.882055 12 H 2.135039 5.590275 4.304896 5.002382 4.641209 13 H 1.087664 5.935133 2.463468 4.306830 5.314694 14 H 4.615505 3.710448 6.008802 4.923338 2.681525 15 S 5.013995 2.812954 5.700778 4.211104 2.350190 16 O 6.347667 3.060980 6.852286 5.013221 2.943448 17 O 4.561378 3.732250 5.784505 4.785206 2.902240 18 H 4.053263 5.024343 5.923919 5.576329 3.949323 19 H 4.934590 1.792939 5.556069 3.700549 1.085078 11 12 13 14 15 11 C 0.000000 12 H 2.660430 0.000000 13 H 4.591138 2.495389 0.000000 14 H 1.083960 3.719343 5.570503 0.000000 15 S 3.100960 4.962670 5.993232 2.984853 0.000000 16 O 4.144356 6.297444 7.358014 3.689216 1.427887 17 O 2.075888 3.947151 5.466487 2.207332 1.454083 18 H 1.083777 2.463202 4.775381 1.811131 3.794426 19 H 2.705866 4.939863 6.016051 2.111349 2.522452 16 17 18 19 16 O 0.000000 17 O 2.598264 0.000000 18 H 4.846042 2.487606 0.000000 19 H 2.809552 2.878179 3.733846 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719851 -1.137866 -0.451742 2 6 0 -1.567071 -1.555083 0.123676 3 6 0 -0.585197 -0.607491 0.645902 4 6 0 -0.884653 0.814672 0.514325 5 6 0 -2.129246 1.198304 -0.142537 6 6 0 -3.010329 0.273654 -0.592635 7 1 0 0.887814 -2.098199 1.124032 8 1 0 -3.459642 -1.846279 -0.824988 9 1 0 -1.339497 -2.614519 0.234445 10 6 0 0.630796 -1.046729 1.104779 11 6 0 0.044672 1.763782 0.852338 12 1 0 -2.325595 2.266069 -0.246494 13 1 0 -3.947041 0.556260 -1.067732 14 1 0 0.868539 1.589387 1.534832 15 16 0 1.984132 -0.168360 -0.604122 16 8 0 3.255332 -0.650230 -0.167416 17 8 0 1.458605 1.186495 -0.553664 18 1 0 -0.063595 2.803688 0.566950 19 1 0 1.246677 -0.472226 1.788907 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117954 0.6907841 0.5919418 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3183965579 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\cyy113\Desktop\Yr_3_Lab\Comp\xylylene_endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 0.000211 0.000453 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) = -0.372757435770E-02 A.U. after 14 cycles NFock= 13 Conv=0.87D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000217 0.000000421 0.000001182 2 6 -0.000001118 -0.000003192 -0.000004373 3 6 0.000045800 0.000002924 -0.000017319 4 6 -0.000018513 0.000022002 0.000022646 5 6 0.000001805 -0.000006468 0.000001276 6 6 0.000001272 -0.000001568 -0.000000322 7 1 0.000020432 0.000028124 -0.000032048 8 1 0.000000431 0.000000002 -0.000000050 9 1 0.000000507 -0.000000042 -0.000000176 10 6 0.000016146 0.000036322 -0.000019160 11 6 0.000065518 -0.000000417 -0.000041535 12 1 -0.000000642 -0.000000327 0.000000157 13 1 -0.000000124 0.000000337 0.000000413 14 1 -0.000016874 0.000000650 0.000006152 15 16 -0.000064772 -0.000042319 0.000071305 16 8 -0.000020624 0.000001014 0.000000775 17 8 -0.000008798 -0.000026425 0.000052209 18 1 -0.000028672 -0.000002105 -0.000007679 19 1 0.000008443 -0.000008931 -0.000033454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071305 RMS 0.000023511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000335316 RMS 0.000077493 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08062 0.00379 0.00734 0.00900 0.01117 Eigenvalues --- 0.01657 0.01695 0.02196 0.02281 0.02390 Eigenvalues --- 0.02637 0.02769 0.03046 0.03255 0.04354 Eigenvalues --- 0.04961 0.06458 0.07051 0.07885 0.08480 Eigenvalues --- 0.10278 0.10721 0.10945 0.11123 0.11211 Eigenvalues --- 0.11333 0.14197 0.14849 0.15032 0.16486 Eigenvalues --- 0.20054 0.23711 0.25815 0.26251 0.26372 Eigenvalues --- 0.26653 0.27397 0.27502 0.27967 0.28061 Eigenvalues --- 0.29237 0.40560 0.41603 0.42478 0.45502 Eigenvalues --- 0.49669 0.61951 0.63732 0.66929 0.70765 Eigenvalues --- 0.86759 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 A28 1 -0.72662 0.29487 0.25134 0.21634 -0.16451 D25 R7 R9 R6 D28 1 -0.16050 0.15652 0.13966 -0.13665 -0.13448 RFO step: Lambda0=7.657280044D-07 Lambda=-1.51966483D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00191883 RMS(Int)= 0.00000263 Iteration 2 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59253 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59017 -0.00008 0.00000 -0.00028 -0.00028 2.58989 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R14 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R15 2.04839 -0.00001 0.00000 -0.00009 -0.00009 2.04830 R16 3.92286 -0.00013 0.00000 0.00378 0.00378 3.92664 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.69831 -0.00002 0.00000 -0.00004 -0.00004 2.69827 R19 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00001 -0.00001 2.04210 A7 2.05096 0.00001 0.00000 0.00005 0.00005 2.05101 A8 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A9 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A10 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A11 2.11001 -0.00020 0.00000 0.00022 0.00022 2.11023 A12 2.10302 0.00016 0.00000 -0.00001 -0.00001 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05845 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A20 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A21 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A22 2.16421 -0.00003 0.00000 0.00042 0.00042 2.16463 A23 1.67319 -0.00031 0.00000 -0.00015 -0.00015 1.67304 A24 2.13146 0.00003 0.00000 -0.00041 -0.00041 2.13105 A25 1.43439 0.00001 0.00000 -0.00259 -0.00259 1.43180 A26 1.97806 0.00001 0.00000 0.00004 0.00004 1.97810 A27 1.72797 0.00025 0.00000 0.00247 0.00247 1.73044 A28 2.24668 0.00001 0.00000 0.00042 0.00042 2.24709 A29 2.12796 -0.00034 0.00000 0.00034 0.00034 2.12831 D1 0.02014 0.00002 0.00000 0.00021 0.00021 0.02036 D2 3.14136 0.00003 0.00000 0.00033 0.00033 -3.14150 D3 -3.12232 0.00000 0.00000 0.00007 0.00007 -3.12225 D4 -0.00111 0.00001 0.00000 0.00019 0.00019 -0.00092 D5 -0.00489 -0.00001 0.00000 0.00001 0.00001 -0.00488 D6 3.13475 -0.00002 0.00000 -0.00007 -0.00007 3.13468 D7 3.13755 0.00001 0.00000 0.00014 0.00014 3.13769 D8 -0.00600 0.00000 0.00000 0.00006 0.00006 -0.00594 D9 -0.00998 0.00001 0.00000 -0.00030 -0.00030 -0.01028 D10 -3.02968 0.00006 0.00000 -0.00038 -0.00038 -3.03006 D11 -3.13204 -0.00001 0.00000 -0.00041 -0.00041 -3.13246 D12 0.13144 0.00005 0.00000 -0.00049 -0.00049 0.13095 D13 -0.01420 -0.00003 0.00000 0.00018 0.00018 -0.01402 D14 -3.02263 0.00000 0.00000 -0.00045 -0.00045 -3.02308 D15 3.00407 -0.00008 0.00000 0.00025 0.00025 3.00432 D16 -0.00436 -0.00005 0.00000 -0.00038 -0.00038 -0.00474 D17 -0.03383 0.00001 0.00000 -0.00002 -0.00002 -0.03385 D18 -2.77168 -0.00005 0.00000 -0.00071 -0.00071 -2.77239 D19 -3.04846 0.00006 0.00000 -0.00010 -0.00010 -3.04856 D20 0.49687 0.00000 0.00000 -0.00079 -0.00079 0.49608 D21 0.02964 0.00004 0.00000 0.00003 0.00003 0.02967 D22 -3.12310 0.00003 0.00000 0.00010 0.00010 -3.12300 D23 3.03863 -0.00002 0.00000 0.00068 0.00068 3.03930 D24 -0.11411 -0.00003 0.00000 0.00074 0.00074 -0.11337 D25 -0.39490 -0.00003 0.00000 0.00161 0.00161 -0.39329 D26 1.08017 -0.00022 0.00000 -0.00160 -0.00160 1.07858 D27 2.90397 -0.00012 0.00000 0.00118 0.00118 2.90515 D28 2.88295 0.00001 0.00000 0.00098 0.00098 2.88393 D29 -1.92516 -0.00018 0.00000 -0.00223 -0.00223 -1.92740 D30 -0.10136 -0.00007 0.00000 0.00054 0.00054 -0.10082 D31 -0.02045 -0.00002 0.00000 -0.00013 -0.00013 -0.02058 D32 3.12318 -0.00001 0.00000 -0.00004 -0.00004 3.12314 D33 3.13277 0.00000 0.00000 -0.00020 -0.00020 3.13257 D34 -0.00679 0.00000 0.00000 -0.00012 -0.00012 -0.00690 D35 -0.99071 0.00003 0.00000 0.00457 0.00457 -0.98614 D36 1.16641 0.00003 0.00000 0.00493 0.00493 1.17134 D37 3.13030 0.00002 0.00000 0.00447 0.00447 3.13477 D38 -1.81840 0.00002 0.00000 -0.00520 -0.00520 -1.82359 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.010982 0.001800 NO RMS Displacement 0.001917 0.001200 NO Predicted change in Energy=-3.770225D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878612 -0.263410 -0.031279 2 6 0 -0.733356 -0.712182 0.535298 3 6 0 0.263804 0.207341 1.078391 4 6 0 -0.011622 1.636933 0.977411 5 6 0 -1.249222 2.055352 0.328472 6 6 0 -2.145335 1.155523 -0.141713 7 1 0 1.711105 -1.317931 1.525166 8 1 0 -2.629869 -0.951096 -0.420066 9 1 0 -0.523461 -1.777424 0.622946 10 6 0 1.471739 -0.262135 1.528371 11 6 0 0.932727 2.562884 1.336735 12 1 0 -1.427565 3.128251 0.247371 13 1 0 -3.076865 1.463952 -0.610918 14 1 0 1.753623 2.360187 2.014905 15 16 0 2.839796 0.626461 -0.160491 16 8 0 4.101627 0.109607 0.263112 17 8 0 2.341231 1.989830 -0.079364 18 1 0 0.841145 3.610469 1.074511 19 1 0 2.096959 0.287214 2.224593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458234 1.461095 0.000000 4 C 2.848581 2.496940 1.459380 0.000000 5 C 2.429446 2.822790 2.503352 1.458716 0.000000 6 C 1.448002 2.437284 2.862106 2.457016 1.354172 7 H 4.052233 2.705948 2.149591 3.463963 4.644852 8 H 1.090163 2.136952 3.458423 3.937773 3.391935 9 H 2.134639 1.089256 2.183233 3.470657 3.911984 10 C 3.695586 2.459914 1.371859 2.471917 3.770163 11 C 4.214621 3.760877 2.462273 1.370509 2.456642 12 H 3.432850 3.913280 3.476067 2.182174 1.090640 13 H 2.180727 3.397265 3.948785 3.456650 2.138337 14 H 4.925775 4.220634 2.780533 2.171538 3.457465 15 S 4.803325 3.878595 2.888983 3.232098 4.359000 16 O 5.999088 4.911871 3.924680 4.445420 5.694013 17 O 4.783982 4.139054 2.972099 2.603311 3.614136 18 H 4.860739 4.631967 3.451756 2.152088 2.710092 19 H 4.604053 3.444299 2.163474 2.797020 4.233027 6 7 8 9 10 6 C 0.000000 7 H 4.875303 0.000000 8 H 2.179472 4.771011 0.000000 9 H 3.437639 2.453246 2.491515 0.000000 10 C 4.228730 1.082595 4.592849 2.663966 0.000000 11 C 3.693364 3.962588 5.303442 4.633385 2.882358 12 H 2.135003 5.590397 4.304891 5.002411 4.641297 13 H 1.087672 5.935181 2.463471 4.306833 5.314671 14 H 4.615635 3.710822 6.009050 4.923665 2.681929 15 S 5.013161 2.809989 5.698535 4.207604 2.348070 16 O 6.346838 3.056999 6.848712 5.008173 2.942003 17 O 4.563905 3.729994 5.785928 4.784548 2.900375 18 H 4.052779 5.024843 5.923646 5.576330 3.949772 19 H 4.934615 1.792922 5.556126 3.700622 1.085085 11 12 13 14 15 11 C 0.000000 12 H 2.660326 0.000000 13 H 4.591060 2.495344 0.000000 14 H 1.083914 3.719416 5.570619 0.000000 15 S 3.102955 4.963433 5.992591 2.986289 0.000000 16 O 4.148874 6.299557 7.357236 3.694185 1.427864 17 O 2.077887 3.950517 5.469448 2.206447 1.453934 18 H 1.083782 2.462466 4.774830 1.811123 3.797912 19 H 2.705994 4.939957 6.016086 2.111650 2.521015 16 17 18 19 16 O 0.000000 17 O 2.598368 0.000000 18 H 4.852334 2.491617 0.000000 19 H 2.810274 2.875203 3.734138 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718110 -1.140549 -0.450490 2 6 0 -1.564762 -1.555392 0.125454 3 6 0 -0.584266 -0.605744 0.646604 4 6 0 -0.885557 0.815934 0.513013 5 6 0 -2.130707 1.196874 -0.144511 6 6 0 -3.010509 0.270415 -0.593294 7 1 0 0.890534 -2.093912 1.127289 8 1 0 -3.456899 -1.850465 -0.822867 9 1 0 -1.335591 -2.614367 0.237395 10 6 0 0.632093 -1.042825 1.106414 11 6 0 0.041970 1.766831 0.850331 12 1 0 -2.328468 2.264224 -0.250104 13 1 0 -3.947598 0.551078 -1.068816 14 1 0 0.866586 1.594651 1.532412 15 16 0 1.983378 -0.168651 -0.603347 16 8 0 3.254475 -0.652720 -0.168856 17 8 0 1.460233 1.186978 -0.553205 18 1 0 -0.068636 2.806287 0.564184 19 1 0 1.247454 -0.466406 1.789408 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0109129 0.6910023 0.5919912 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3182967951 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\cyy113\Desktop\Yr_3_Lab\Comp\xylylene_endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000757 0.000015 -0.000244 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) = -0.372754648481E-02 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001605 0.000000082 -0.000005554 2 6 0.000002467 0.000001115 0.000001012 3 6 -0.000016008 0.000001610 -0.000011932 4 6 -0.000017217 -0.000010738 0.000037606 5 6 0.000001151 0.000001638 -0.000006496 6 6 0.000000045 0.000000614 -0.000001049 7 1 -0.000005850 -0.000012527 0.000003651 8 1 -0.000000364 0.000000134 0.000000246 9 1 -0.000003447 -0.000000307 0.000007030 10 6 0.000001855 -0.000013398 0.000005604 11 6 -0.000010300 0.000015835 0.000030487 12 1 -0.000001674 0.000000137 0.000004561 13 1 -0.000000410 -0.000000318 0.000000319 14 1 -0.000010644 -0.000008626 0.000011675 15 16 0.000056061 0.000024460 -0.000056886 16 8 0.000005063 -0.000003600 0.000015033 17 8 -0.000024198 0.000008093 -0.000025904 18 1 0.000031894 -0.000003794 -0.000033843 19 1 -0.000010028 -0.000000412 0.000024440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056886 RMS 0.000016686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183146 RMS 0.000038112 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08922 0.00607 0.00752 0.00897 0.01117 Eigenvalues --- 0.01639 0.01937 0.02254 0.02277 0.02426 Eigenvalues --- 0.02560 0.02781 0.03044 0.03265 0.04349 Eigenvalues --- 0.04961 0.06458 0.07057 0.07901 0.08483 Eigenvalues --- 0.10280 0.10722 0.10945 0.11129 0.11211 Eigenvalues --- 0.11353 0.14196 0.14849 0.15034 0.16486 Eigenvalues --- 0.20063 0.23856 0.25838 0.26251 0.26375 Eigenvalues --- 0.26663 0.27401 0.27502 0.27970 0.28061 Eigenvalues --- 0.29324 0.40564 0.41603 0.42516 0.45506 Eigenvalues --- 0.49681 0.62030 0.63732 0.66931 0.70774 Eigenvalues --- 0.87051 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 D25 1 0.73675 -0.28098 -0.23732 -0.21461 0.17236 A28 R7 D28 R9 R6 1 0.15926 -0.15485 0.13904 -0.13891 0.13583 RFO step: Lambda0=1.378324369D-07 Lambda=-6.22490130D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00098542 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00003 0.00000 0.00000 0.00000 2.75783 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59243 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05051 0.00001 0.00000 -0.00002 -0.00002 2.05050 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92664 0.00006 0.00000 -0.00090 -0.00090 3.92573 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 R19 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04210 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A8 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A9 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A10 2.06223 -0.00002 0.00000 0.00003 0.00003 2.06225 A11 2.11023 0.00009 0.00000 -0.00008 -0.00008 2.11015 A12 2.10301 -0.00007 0.00000 -0.00002 -0.00002 2.10299 A13 2.12386 0.00001 0.00000 0.00001 0.00001 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A20 2.14665 -0.00001 0.00000 -0.00003 -0.00003 2.14662 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.16463 0.00000 0.00000 -0.00025 -0.00025 2.16438 A23 1.67304 0.00015 0.00000 -0.00002 -0.00002 1.67302 A24 2.13105 -0.00001 0.00000 0.00016 0.00016 2.13121 A25 1.43180 0.00000 0.00000 0.00121 0.00121 1.43301 A26 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A27 1.73044 -0.00014 0.00000 -0.00152 -0.00152 1.72892 A28 2.24709 -0.00001 0.00000 -0.00017 -0.00017 2.24692 A29 2.12831 0.00018 0.00000 -0.00005 -0.00005 2.12826 D1 0.02036 -0.00001 0.00000 -0.00022 -0.00022 0.02014 D2 -3.14150 -0.00002 0.00000 -0.00034 -0.00034 3.14134 D3 -3.12225 0.00000 0.00000 -0.00009 -0.00009 -3.12233 D4 -0.00092 -0.00001 0.00000 -0.00021 -0.00021 -0.00113 D5 -0.00488 0.00001 0.00000 0.00002 0.00002 -0.00486 D6 3.13468 0.00001 0.00000 0.00011 0.00011 3.13479 D7 3.13769 0.00000 0.00000 -0.00011 -0.00011 3.13758 D8 -0.00594 0.00000 0.00000 -0.00002 -0.00002 -0.00596 D9 -0.01028 0.00000 0.00000 0.00025 0.00025 -0.01002 D10 -3.03006 -0.00002 0.00000 0.00029 0.00029 -3.02977 D11 -3.13246 0.00001 0.00000 0.00037 0.00037 -3.13208 D12 0.13095 -0.00002 0.00000 0.00041 0.00041 0.13136 D13 -0.01402 0.00001 0.00000 -0.00010 -0.00010 -0.01412 D14 -3.02308 0.00001 0.00000 0.00057 0.00057 -3.02251 D15 3.00432 0.00003 0.00000 -0.00014 -0.00014 3.00418 D16 -0.00474 0.00003 0.00000 0.00053 0.00053 -0.00421 D17 -0.03385 0.00000 0.00000 0.00023 0.00023 -0.03361 D18 -2.77239 0.00003 0.00000 0.00029 0.00029 -2.77209 D19 -3.04856 -0.00002 0.00000 0.00028 0.00028 -3.04828 D20 0.49608 0.00001 0.00000 0.00034 0.00034 0.49643 D21 0.02967 -0.00002 0.00000 -0.00009 -0.00009 0.02958 D22 -3.12300 -0.00001 0.00000 -0.00018 -0.00018 -3.12318 D23 3.03930 0.00000 0.00000 -0.00076 -0.00076 3.03854 D24 -0.11337 0.00000 0.00000 -0.00085 -0.00085 -0.11422 D25 -0.39329 -0.00001 0.00000 -0.00109 -0.00109 -0.39438 D26 1.07858 0.00010 0.00000 0.00034 0.00034 1.07892 D27 2.90515 0.00002 0.00000 -0.00146 -0.00146 2.90369 D28 2.88393 -0.00001 0.00000 -0.00041 -0.00041 2.88352 D29 -1.92740 0.00009 0.00000 0.00103 0.00103 -1.92637 D30 -0.10082 0.00002 0.00000 -0.00078 -0.00078 -0.10160 D31 -0.02058 0.00001 0.00000 0.00014 0.00014 -0.02044 D32 3.12314 0.00000 0.00000 0.00004 0.00004 3.12318 D33 3.13257 0.00000 0.00000 0.00023 0.00023 3.13279 D34 -0.00690 0.00000 0.00000 0.00013 0.00013 -0.00677 D35 -0.98614 -0.00002 0.00000 -0.00248 -0.00248 -0.98862 D36 1.17134 -0.00003 0.00000 -0.00269 -0.00269 1.16865 D37 3.13477 -0.00001 0.00000 -0.00229 -0.00229 3.13248 D38 -1.82359 0.00003 0.00000 0.00332 0.00332 -1.82027 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004977 0.001800 NO RMS Displacement 0.000986 0.001200 YES Predicted change in Energy=-2.423294D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878797 -0.263322 -0.031293 2 6 0 -0.733668 -0.712263 0.535406 3 6 0 0.263650 0.207097 1.078506 4 6 0 -0.011666 1.636719 0.977668 5 6 0 -1.249214 2.055330 0.328768 6 6 0 -2.145366 1.155645 -0.141624 7 1 0 1.710850 -1.318404 1.524694 8 1 0 -2.630120 -0.950896 -0.420148 9 1 0 -0.524038 -1.777539 0.623260 10 6 0 1.471577 -0.262588 1.528284 11 6 0 0.933120 2.562507 1.336392 12 1 0 -1.427520 3.128255 0.247947 13 1 0 -3.076845 1.464213 -0.610835 14 1 0 1.753772 2.359668 2.014816 15 16 0 2.840509 0.627018 -0.160654 16 8 0 4.102457 0.112241 0.265161 17 8 0 2.339968 1.989746 -0.080770 18 1 0 0.842388 3.609912 1.073164 19 1 0 2.096794 0.286488 2.224710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052143 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456649 2.138342 14 H 4.925667 4.220518 2.780414 2.171429 3.457355 15 S 4.804299 3.879808 2.889993 3.232674 4.359524 16 O 6.000361 4.913343 3.925171 4.444964 5.693859 17 O 4.782963 4.138569 2.972012 2.602902 3.613067 18 H 4.860721 4.631882 3.451683 2.152213 2.710286 19 H 4.604038 3.444236 2.163447 2.797113 4.233104 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179467 4.770901 0.000000 9 H 3.437633 2.453184 2.491510 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962548 5.303405 4.633342 2.882346 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935105 2.463469 4.306828 5.314679 14 H 4.615537 3.710832 6.008943 4.923548 2.681898 15 S 5.013857 2.810906 5.699555 4.209108 2.349018 16 O 6.347398 3.058259 6.850365 5.010385 2.942364 17 O 4.562636 3.730571 5.784836 4.784414 2.901063 18 H 4.052877 5.024580 5.923619 5.576214 3.949591 19 H 4.934663 1.792945 5.556088 3.700488 1.085077 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719297 5.570524 0.000000 15 S 3.102483 4.963791 5.993216 2.985925 0.000000 16 O 4.146810 6.298991 7.357824 3.691685 1.427875 17 O 2.077408 3.949459 5.467999 2.207249 1.453943 18 H 1.083780 2.462815 4.774962 1.811198 3.796374 19 H 2.706198 4.940042 6.016136 2.111823 2.521713 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 4.849187 2.489829 0.000000 19 H 2.809426 2.876709 3.734265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718746 -1.139532 -0.451114 2 6 0 -1.565623 -1.555281 0.124626 3 6 0 -0.584630 -0.606442 0.646332 4 6 0 -0.885360 0.815452 0.513803 5 6 0 -2.130375 1.197406 -0.143372 6 6 0 -3.010545 0.271656 -0.592902 7 1 0 0.889621 -2.095636 1.125404 8 1 0 -3.457854 -1.848863 -0.823969 9 1 0 -1.337053 -2.614436 0.236088 10 6 0 0.631611 -1.044423 1.105596 11 6 0 0.042934 1.765666 0.851074 12 1 0 -2.327760 2.264920 -0.247996 13 1 0 -3.947522 0.553064 -1.068200 14 1 0 0.867293 1.592647 1.533254 15 16 0 1.983936 -0.168575 -0.603788 16 8 0 3.254983 -0.651205 -0.167513 17 8 0 1.459267 1.186486 -0.553981 18 1 0 -0.066498 2.805152 0.564593 19 1 0 1.247200 -0.468904 1.789130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113749 0.6908588 0.5919453 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166040902 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\cyy113\Desktop\Yr_3_Lab\Comp\xylylene_endo_ts.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000293 -0.000003 0.000072 Ang= -0.03 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) = -0.372778322998E-02 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001353 0.000001956 -0.000000613 2 6 0.000001766 0.000000337 0.000001175 3 6 -0.000003592 0.000002950 -0.000003112 4 6 -0.000009511 -0.000009402 -0.000000283 5 6 0.000003022 0.000000918 0.000002846 6 6 -0.000000729 -0.000002878 -0.000000679 7 1 0.000000306 0.000001070 -0.000000857 8 1 0.000000046 0.000000006 -0.000000008 9 1 -0.000000002 0.000000044 -0.000000104 10 6 0.000006625 0.000003400 -0.000001177 11 6 0.000018205 0.000000832 -0.000014196 12 1 -0.000000092 -0.000000065 0.000000037 13 1 0.000000081 0.000000005 0.000000000 14 1 -0.000001413 -0.000000244 0.000003394 15 16 -0.000001963 -0.000012207 0.000004069 16 8 -0.000000596 -0.000000138 0.000000627 17 8 -0.000007791 0.000012528 0.000007138 18 1 -0.000002537 0.000001690 0.000002775 19 1 -0.000000471 -0.000000803 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018205 RMS 0.000004798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000024236 RMS 0.000005030 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08578 0.00550 0.00740 0.00883 0.01115 Eigenvalues --- 0.01656 0.01876 0.02241 0.02280 0.02431 Eigenvalues --- 0.02588 0.02776 0.03045 0.03253 0.04329 Eigenvalues --- 0.04961 0.06452 0.07047 0.07898 0.08484 Eigenvalues --- 0.10282 0.10722 0.10945 0.11136 0.11212 Eigenvalues --- 0.11419 0.14197 0.14849 0.15033 0.16486 Eigenvalues --- 0.20073 0.23869 0.25840 0.26251 0.26375 Eigenvalues --- 0.26663 0.27401 0.27501 0.27973 0.28061 Eigenvalues --- 0.29308 0.40564 0.41606 0.42521 0.45505 Eigenvalues --- 0.49695 0.62064 0.63732 0.66935 0.70778 Eigenvalues --- 0.87265 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R19 A28 1 -0.72566 0.28844 0.24505 0.21509 -0.16520 D25 R7 R9 R6 D28 1 -0.16400 0.15489 0.13799 -0.13502 -0.13051 RFO step: Lambda0=8.418405424D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008189 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00001 0.00000 0.00005 0.00005 1.67307 A24 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A25 1.43301 0.00000 0.00000 -0.00010 -0.00010 1.43291 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72892 0.00001 0.00000 0.00007 0.00007 1.72899 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00002 0.00000 0.00000 0.00000 2.12826 D1 0.02014 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00001 -0.00001 -0.01004 D10 -3.02977 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D11 -3.13208 0.00000 0.00000 -0.00001 -0.00001 -3.13210 D12 0.13136 0.00000 0.00000 -0.00005 -0.00005 0.13131 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D14 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02250 D15 3.00418 0.00000 0.00000 0.00006 0.00006 3.00424 D16 -0.00421 0.00000 0.00000 0.00004 0.00004 -0.00417 D17 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D18 -2.77209 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D19 -3.04828 0.00000 0.00000 0.00000 0.00000 -3.04829 D20 0.49643 0.00000 0.00000 -0.00016 -0.00016 0.49627 D21 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02955 D22 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D23 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D24 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11422 D25 -0.39438 0.00000 0.00000 0.00004 0.00004 -0.39433 D26 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D27 2.90369 0.00000 0.00000 0.00007 0.00007 2.90376 D28 2.88352 0.00000 0.00000 0.00003 0.00003 2.88354 D29 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D30 -0.10160 0.00000 0.00000 0.00005 0.00005 -0.10155 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02044 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13279 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98862 0.00000 0.00000 0.00022 0.00022 -0.98840 D36 1.16865 0.00000 0.00000 0.00022 0.00022 1.16886 D37 3.13248 0.00000 0.00000 0.00020 0.00020 3.13267 D38 -1.82027 0.00000 0.00000 -0.00020 -0.00020 -1.82047 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy= 1.351023D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8316 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9921 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0099 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1093 -DE/DX = 0.0 ! ! A25 A(14,11,17) 82.1055 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A27 A(17,11,18) 99.0597 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7392 -DE/DX = 0.0 ! ! A29 A(11,17,15) 121.9402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6102 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7701 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5928 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4551 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8089 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1772 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1268 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2415 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.926 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8292 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6537 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4431 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6946 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9451 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0955 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5442 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5961 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 61.8176 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.369 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2134 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -110.3728 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8215 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) -56.6439 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) 66.9585 -DE/DX = 0.0 ! ! D37 D(18,11,17,15) 179.4776 -DE/DX = 0.0 ! ! D38 D(16,15,17,11) -104.2938 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.878797 -0.263322 -0.031293 2 6 0 -0.733668 -0.712263 0.535406 3 6 0 0.263650 0.207097 1.078506 4 6 0 -0.011666 1.636719 0.977668 5 6 0 -1.249214 2.055330 0.328768 6 6 0 -2.145366 1.155645 -0.141624 7 1 0 1.710850 -1.318404 1.524694 8 1 0 -2.630120 -0.950896 -0.420148 9 1 0 -0.524038 -1.777539 0.623260 10 6 0 1.471577 -0.262588 1.528284 11 6 0 0.933120 2.562507 1.336392 12 1 0 -1.427520 3.128255 0.247947 13 1 0 -3.076845 1.464213 -0.610835 14 1 0 1.753772 2.359668 2.014816 15 16 0 2.840509 0.627018 -0.160654 16 8 0 4.102457 0.112241 0.265161 17 8 0 2.339968 1.989746 -0.080770 18 1 0 0.842388 3.609912 1.073164 19 1 0 2.096794 0.286488 2.224710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052143 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456649 2.138342 14 H 4.925667 4.220518 2.780414 2.171429 3.457355 15 S 4.804299 3.879808 2.889993 3.232674 4.359524 16 O 6.000361 4.913343 3.925171 4.444964 5.693859 17 O 4.782963 4.138569 2.972012 2.602902 3.613067 18 H 4.860721 4.631882 3.451683 2.152213 2.710286 19 H 4.604038 3.444236 2.163447 2.797113 4.233104 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179467 4.770901 0.000000 9 H 3.437633 2.453184 2.491510 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962548 5.303405 4.633342 2.882346 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935105 2.463469 4.306828 5.314679 14 H 4.615537 3.710832 6.008943 4.923548 2.681898 15 S 5.013857 2.810906 5.699555 4.209108 2.349018 16 O 6.347398 3.058259 6.850365 5.010385 2.942364 17 O 4.562636 3.730571 5.784836 4.784414 2.901063 18 H 4.052877 5.024580 5.923619 5.576214 3.949591 19 H 4.934663 1.792945 5.556088 3.700488 1.085077 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719297 5.570524 0.000000 15 S 3.102483 4.963791 5.993216 2.985925 0.000000 16 O 4.146810 6.298991 7.357824 3.691685 1.427875 17 O 2.077408 3.949459 5.467999 2.207249 1.453943 18 H 1.083780 2.462815 4.774962 1.811198 3.796374 19 H 2.706198 4.940042 6.016136 2.111823 2.521713 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 4.849187 2.489829 0.000000 19 H 2.809426 2.876709 3.734265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718746 -1.139532 -0.451114 2 6 0 -1.565623 -1.555281 0.124626 3 6 0 -0.584630 -0.606442 0.646332 4 6 0 -0.885360 0.815452 0.513803 5 6 0 -2.130375 1.197406 -0.143372 6 6 0 -3.010545 0.271656 -0.592902 7 1 0 0.889621 -2.095636 1.125404 8 1 0 -3.457854 -1.848863 -0.823969 9 1 0 -1.337053 -2.614436 0.236088 10 6 0 0.631611 -1.044423 1.105596 11 6 0 0.042934 1.765666 0.851074 12 1 0 -2.327760 2.264920 -0.247996 13 1 0 -3.947522 0.553064 -1.068200 14 1 0 0.867293 1.592647 1.533254 15 16 0 1.983936 -0.168575 -0.603788 16 8 0 3.254983 -0.651205 -0.167513 17 8 0 1.459267 1.186486 -0.553981 18 1 0 -0.066498 2.805152 0.564593 19 1 0 1.247200 -0.468904 1.789130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113749 0.6908588 0.5919453 ********************************************************************** 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 -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055096 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543476 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852408 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801845 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633190 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852235 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821415 Mulliken charges: 1 1 C -0.055096 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543476 11 C -0.089121 12 H 0.143321 13 H 0.154487 14 H 0.147592 15 S 1.198155 16 O -0.633190 17 O -0.638809 18 H 0.147765 19 H 0.178585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206236 15 S 1.198155 16 O -0.633190 17 O -0.638809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166040902D+02 E-N=-6.031500008447D+02 KE=-3.430472262530D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RPM6|ZDO|C8H8O2S1|CYY113|30-Oct-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.8787966617,-0.2633218301,-0 .0312934322|C,-0.733667603,-0.71226265,0.5354057686|C,0.263649706,0.20 70973731,1.0785061387|C,-0.0116663055,1.6367188996,0.9776678232|C,-1.2 492141952,2.0553299371,0.3287677774|C,-2.1453663728,1.1556454352,-0.14 16243068|H,1.7108502457,-1.3184039071,1.5246942495|H,-2.6301198864,-0. 9508959822,-0.4201480844|H,-0.5240379713,-1.7775387258,0.6232602071|C, 1.4715768152,-0.26258838,1.5282835987|C,0.9331196556,2.5625065175,1.33 63921948|H,-1.4275199482,3.1282552226,0.2479472152|H,-3.076844875,1.46 42133783,-0.6108350882|H,1.7537720538,2.3596683173,2.0148156065|S,2.84 05092088,0.6270177993,-0.1606544809|O,4.1024570364,0.1122410248,0.2651 614957|O,2.3399677971,1.9897456101,-0.0807699594|H,0.8423883844,3.6099 11839,1.0731640612|H,2.096794156,0.2864882111,2.2247097054||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=4.003e-009|RMSF=4.798e-006 |Dipole=-1.1055166,0.2426865,-0.1450205|PG=C01 [X(C8H8O2S1)]||@ What some people mistake for the high cost of living is really the cost of living high. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 16:25:08 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\cyy113\Desktop\Yr_3_Lab\Comp\xylylene_endo_ts.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8787966617,-0.2633218301,-0.0312934322 C,0,-0.733667603,-0.71226265,0.5354057686 C,0,0.263649706,0.2070973731,1.0785061387 C,0,-0.0116663055,1.6367188996,0.9776678232 C,0,-1.2492141952,2.0553299371,0.3287677774 C,0,-2.1453663728,1.1556454352,-0.1416243068 H,0,1.7108502457,-1.3184039071,1.5246942495 H,0,-2.6301198864,-0.9508959822,-0.4201480844 H,0,-0.5240379713,-1.7775387258,0.6232602071 C,0,1.4715768152,-0.26258838,1.5282835987 C,0,0.9331196556,2.5625065175,1.3363921948 H,0,-1.4275199482,3.1282552226,0.2479472152 H,0,-3.076844875,1.4642133783,-0.6108350882 H,0,1.7537720538,2.3596683173,2.0148156065 S,0,2.8405092088,0.6270177993,-0.1606544809 O,0,4.1024570364,0.1122410248,0.2651614957 O,0,2.3399677971,1.9897456101,-0.0807699594 H,0,0.8423883844,3.609911839,1.0731640612 H,0,2.096794156,0.2864882111,2.2247097054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,19) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,17) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,18) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4279 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4539 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4923 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8316 calculate D2E/DX2 analytically ! ! A20 A(3,10,19) 122.9921 calculate D2E/DX2 analytically ! ! A21 A(7,10,19) 111.61 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0099 calculate D2E/DX2 analytically ! ! A23 A(4,11,17) 95.857 calculate D2E/DX2 analytically ! ! A24 A(4,11,18) 122.1093 calculate D2E/DX2 analytically ! ! A25 A(14,11,17) 82.1055 calculate D2E/DX2 analytically ! ! A26 A(14,11,18) 113.3444 calculate D2E/DX2 analytically ! ! A27 A(17,11,18) 99.0597 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7392 calculate D2E/DX2 analytically ! ! A29 A(11,17,15) 121.9402 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1537 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9857 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2782 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6102 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7701 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3415 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.5743 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5928 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4551 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5263 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8089 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1772 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1268 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2415 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.926 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,19) -158.8292 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6537 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,19) 28.4431 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6946 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.9451 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0955 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5442 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5961 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,17) 61.8176 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,18) 166.369 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2134 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,17) -110.3728 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,18) -5.8215 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1712 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9448 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4959 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,17,15) -56.6439 calculate D2E/DX2 analytically ! ! D36 D(14,11,17,15) 66.9585 calculate D2E/DX2 analytically ! ! D37 D(18,11,17,15) 179.4776 calculate D2E/DX2 analytically ! ! D38 D(16,15,17,11) -104.2938 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 -1.878797 -0.263322 -0.031293 2 6 0 -0.733668 -0.712263 0.535406 3 6 0 0.263650 0.207097 1.078506 4 6 0 -0.011666 1.636719 0.977668 5 6 0 -1.249214 2.055330 0.328768 6 6 0 -2.145366 1.155645 -0.141624 7 1 0 1.710850 -1.318404 1.524694 8 1 0 -2.630120 -0.950896 -0.420148 9 1 0 -0.524038 -1.777539 0.623260 10 6 0 1.471577 -0.262588 1.528284 11 6 0 0.933120 2.562507 1.336392 12 1 0 -1.427520 3.128255 0.247947 13 1 0 -3.076845 1.464213 -0.610835 14 1 0 1.753772 2.359668 2.014816 15 16 0 2.840509 0.627018 -0.160654 16 8 0 4.102457 0.112241 0.265161 17 8 0 2.339968 1.989746 -0.080770 18 1 0 0.842388 3.609912 1.073164 19 1 0 2.096794 0.286488 2.224710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848567 2.496917 1.459378 0.000000 5 C 2.429437 2.822775 2.503363 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052143 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470632 3.911967 10 C 3.695576 2.459902 1.371857 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370542 2.456647 12 H 3.432844 3.913265 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948812 3.456649 2.138342 14 H 4.925667 4.220518 2.780414 2.171429 3.457355 15 S 4.804299 3.879808 2.889993 3.232674 4.359524 16 O 6.000361 4.913343 3.925171 4.444964 5.693859 17 O 4.782963 4.138569 2.972012 2.602902 3.613067 18 H 4.860721 4.631882 3.451683 2.152213 2.710286 19 H 4.604038 3.444236 2.163447 2.797113 4.233104 6 7 8 9 10 6 C 0.000000 7 H 4.875238 0.000000 8 H 2.179467 4.770901 0.000000 9 H 3.437633 2.453184 2.491510 0.000000 10 C 4.228742 1.082595 4.592828 2.663948 0.000000 11 C 3.693354 3.962548 5.303405 4.633342 2.882346 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935105 2.463469 4.306828 5.314679 14 H 4.615537 3.710832 6.008943 4.923548 2.681898 15 S 5.013857 2.810906 5.699555 4.209108 2.349018 16 O 6.347398 3.058259 6.850365 5.010385 2.942364 17 O 4.562636 3.730571 5.784836 4.784414 2.901063 18 H 4.052877 5.024580 5.923619 5.576214 3.949591 19 H 4.934663 1.792945 5.556088 3.700488 1.085077 11 12 13 14 15 11 C 0.000000 12 H 2.660339 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719297 5.570524 0.000000 15 S 3.102483 4.963791 5.993216 2.985925 0.000000 16 O 4.146810 6.298991 7.357824 3.691685 1.427875 17 O 2.077408 3.949459 5.467999 2.207249 1.453943 18 H 1.083780 2.462815 4.774962 1.811198 3.796374 19 H 2.706198 4.940042 6.016136 2.111823 2.521713 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 4.849187 2.489829 0.000000 19 H 2.809426 2.876709 3.734265 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718746 -1.139532 -0.451114 2 6 0 -1.565623 -1.555281 0.124626 3 6 0 -0.584630 -0.606442 0.646332 4 6 0 -0.885360 0.815452 0.513803 5 6 0 -2.130375 1.197406 -0.143372 6 6 0 -3.010545 0.271656 -0.592902 7 1 0 0.889621 -2.095636 1.125404 8 1 0 -3.457854 -1.848863 -0.823969 9 1 0 -1.337053 -2.614436 0.236088 10 6 0 0.631611 -1.044423 1.105596 11 6 0 0.042934 1.765666 0.851074 12 1 0 -2.327760 2.264920 -0.247996 13 1 0 -3.947522 0.553064 -1.068200 14 1 0 0.867293 1.592647 1.533254 15 16 0 1.983936 -0.168575 -0.603788 16 8 0 3.254983 -0.651205 -0.167513 17 8 0 1.459267 1.186486 -0.553981 18 1 0 -0.066498 2.805152 0.564593 19 1 0 1.247200 -0.468904 1.789130 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113749 0.6908588 0.5919453 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166040902 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\cyy113\Desktop\Yr_3_Lab\Comp\xylylene_endo_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) = -0.372778323151E-02 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28862 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259802 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795477 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142571 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069768 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543476 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089121 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852408 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801845 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.633190 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.638809 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852235 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.821415 Mulliken charges: 1 1 C -0.055095 2 C -0.259802 3 C 0.204523 4 C -0.142571 5 C -0.069768 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543476 11 C -0.089121 12 H 0.143321 13 H 0.154487 14 H 0.147592 15 S 1.198155 16 O -0.633190 17 O -0.638809 18 H 0.147765 19 H 0.178585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204523 4 C -0.142571 5 C 0.073553 6 C -0.066661 10 C -0.188198 11 C 0.206236 15 S 1.198155 16 O -0.633190 17 O -0.638809 APT charges: 1 1 C 0.118611 2 C -0.407817 3 C 0.488961 4 C -0.430177 5 C 0.039200 6 C -0.439011 7 H 0.227718 8 H 0.172897 9 H 0.183926 10 C -0.885608 11 C 0.039429 12 H 0.161255 13 H 0.201006 14 H 0.129416 15 S 1.399860 16 O -0.835923 17 O -0.536315 18 H 0.185734 19 H 0.186822 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291508 2 C -0.223891 3 C 0.488961 4 C -0.430177 5 C 0.200455 6 C -0.238005 10 C -0.471069 11 C 0.354579 15 S 1.399860 16 O -0.835923 17 O -0.536315 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166040902D+02 E-N=-6.031500008465D+02 KE=-3.430472262455D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7781 -1.4251 -0.4282 -0.1248 0.3539 0.5406 Low frequencies --- 1.3233 66.1131 96.0153 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2713021 37.4151662 41.2726552 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7781 66.1130 96.0153 Red. masses -- 7.2555 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3691 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 17 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 18 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 19 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 4 5 6 A A A Frequencies -- 107.7860 158.3599 218.3082 Red. masses -- 4.9990 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9393 6.9541 38.8478 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 17 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 18 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 19 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 7 8 9 A A A Frequencies -- 239.2876 291.8211 304.0112 Red. masses -- 3.7029 10.5490 10.8844 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2959 42.1473 109.5384 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 17 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 18 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 19 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 10 11 12 A A A Frequencies -- 348.0503 419.6493 436.5633 Red. masses -- 2.7379 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6225 4.4569 8.3236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 17 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 18 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 19 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 13 14 15 A A A Frequencies -- 448.2749 489.4006 558.2163 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6055 0.5121 1.3803 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 17 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 18 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 19 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 16 17 18 A A A Frequencies -- 707.5671 712.6973 747.5121 Red. masses -- 1.4231 1.7249 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3508 0.7182 7.5472 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 18 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 20 21 A A A Frequencies -- 813.7912 822.3798 855.4528 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0843 1.2439 IR Inten -- 51.6963 5.3845 28.6713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 -0.04 -0.04 -0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 -0.06 -0.14 -0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 0.07 -0.11 0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 0.01 0.13 0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 -0.11 0.10 -0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 -0.05 0.01 -0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 0.56 0.04 -0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 -0.12 0.05 -0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 -0.17 -0.16 -0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 0.11 -0.09 0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 0.07 0.12 0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 -0.18 0.08 -0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 -0.08 -0.11 -0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 0.13 -0.14 -0.11 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.04 0.03 16 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.02 17 8 0.00 0.01 -0.01 0.00 0.00 0.01 0.03 -0.12 0.03 18 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 0.50 0.13 -0.03 19 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 0.10 0.18 -0.15 22 23 24 A A A Frequencies -- 893.3389 897.8425 945.4782 Red. masses -- 4.4577 1.6002 1.5382 Frc consts -- 2.0960 0.7600 0.8101 IR Inten -- 84.3392 16.2910 6.3010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 -0.06 -0.12 0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 0.02 -0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 -0.04 0.06 0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 -0.06 0.09 -0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 -0.01 0.00 -0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 0.03 -0.09 0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 -0.08 0.06 -0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 0.03 -0.13 -0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 0.10 -0.08 0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 0.06 0.11 0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 -0.25 0.07 0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 -0.21 -0.10 0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 -0.05 0.10 0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 16 -0.01 -0.09 -0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.19 -0.09 0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 17 8 -0.10 0.29 -0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 18 1 -0.05 0.17 0.30 0.03 0.06 0.10 0.23 0.12 0.20 19 1 -0.14 -0.12 0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 25 26 27 A A A Frequencies -- 955.6366 962.5815 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0117 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 17 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 18 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 19 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 28 29 30 A A A Frequencies -- 1040.5411 1058.0273 1106.3712 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4926 19.8795 4.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 17 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 18 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 19 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9201 1178.5219 1194.4454 Red. masses -- 1.3701 11.5428 1.0587 Frc consts -- 1.0992 9.4457 0.8900 IR Inten -- 11.9932 266.7688 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 17 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 18 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 19 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 34 35 36 A A A Frequencies -- 1271.4444 1301.9199 1322.5803 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1096 23.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 19 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 37 38 39 A A A Frequencies -- 1359.6754 1382.1716 1448.0938 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2000 14.5439 16.7483 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 18 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 19 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 40 41 42 A A A Frequencies -- 1572.6711 1651.0555 1658.7778 Red. masses -- 8.3345 9.6258 9.8553 Frc consts -- 12.1452 15.4601 15.9770 IR Inten -- 140.3679 98.5128 18.0577 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 18 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 19 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 43 44 45 A A A Frequencies -- 1734.2652 2707.7578 2709.9202 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6938 34.7697 63.6602 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 19 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5684 50.1988 71.8213 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 19 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 49 50 51 A A A Frequencies -- 2761.2226 2765.5642 2776.0004 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1345 209.5183 111.9381 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 0.01 0.00 0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 0.03 -0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 -0.13 -0.13 -0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 0.04 -0.19 0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 0.03 0.05 0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 -0.01 0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 -0.18 0.05 -0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 -0.44 0.10 -0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.07 -0.69 0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 19 1 0.03 0.03 0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.267422612.315463048.83100 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01137 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.14 155.08 227.84 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.85 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856339D-44 -44.067354 -101.468833 Total V=0 0.399836D+17 16.601882 38.227246 Vib (Bot) 0.104531D-57 -57.980755 -133.505622 Vib (Bot) 1 0.312115D+01 0.494314 1.138201 Vib (Bot) 2 0.213906D+01 0.330223 0.760368 Vib (Bot) 3 0.190106D+01 0.278995 0.642410 Vib (Bot) 4 0.127726D+01 0.106280 0.244719 Vib (Bot) 5 0.906716D+00 -0.042529 -0.097926 Vib (Bot) 6 0.819702D+00 -0.086344 -0.198815 Vib (Bot) 7 0.654658D+00 -0.183986 -0.423643 Vib (Bot) 8 0.624139D+00 -0.204719 -0.471382 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397063D+00 -0.401141 -0.923661 Vib (Bot) 12 0.383084D+00 -0.416705 -0.959500 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081840 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488069D+03 2.688481 6.190456 Vib (V=0) 1 0.366094D+01 0.563593 1.297721 Vib (V=0) 2 0.269672D+01 0.430836 0.992037 Vib (V=0) 3 0.246571D+01 0.391942 0.902480 Vib (V=0) 4 0.187164D+01 0.272222 0.626815 Vib (V=0) 5 0.153544D+01 0.186233 0.428816 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121809 0.280474 Vib (V=0) 8 0.129972D+01 0.113849 0.262148 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129696 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956945D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001352 0.000001956 -0.000000613 2 6 0.000001767 0.000000338 0.000001175 3 6 -0.000003593 0.000002950 -0.000003112 4 6 -0.000009511 -0.000009402 -0.000000281 5 6 0.000003022 0.000000917 0.000002846 6 6 -0.000000730 -0.000002878 -0.000000679 7 1 0.000000306 0.000001070 -0.000000857 8 1 0.000000046 0.000000006 -0.000000007 9 1 -0.000000002 0.000000044 -0.000000104 10 6 0.000006625 0.000003400 -0.000001178 11 6 0.000018205 0.000000832 -0.000014196 12 1 -0.000000092 -0.000000065 0.000000037 13 1 0.000000081 0.000000005 0.000000001 14 1 -0.000001413 -0.000000244 0.000003395 15 16 -0.000001964 -0.000012207 0.000004069 16 8 -0.000000596 -0.000000138 0.000000627 17 8 -0.000007791 0.000012528 0.000007139 18 1 -0.000002537 0.000001690 0.000002775 19 1 -0.000000472 -0.000000803 -0.000001034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018205 RMS 0.000004798 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024238 RMS 0.000005030 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 --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R19 1 -0.74601 0.32284 0.27505 -0.21020 0.16788 D28 A28 R7 R6 R9 1 -0.16630 -0.15394 0.12897 -0.11371 0.11289 Angle between quadratic step and forces= 98.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008814 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59243 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92573 -0.00002 0.00000 0.00029 0.00029 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 R19 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00001 0.00000 0.00003 0.00003 1.67305 A24 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A25 1.43301 0.00000 0.00000 -0.00012 -0.00012 1.43289 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.72892 0.00001 0.00000 0.00011 0.00011 1.72903 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24697 A29 2.12826 -0.00002 0.00000 -0.00003 -0.00003 2.12823 D1 0.02014 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 -0.00001 -0.00001 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01004 D10 -3.02977 0.00000 0.00000 -0.00006 -0.00006 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13211 D12 0.13136 0.00000 0.00000 -0.00006 -0.00006 0.13130 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 -3.02251 0.00000 0.00000 0.00002 0.00002 -3.02249 D15 3.00418 0.00000 0.00000 0.00009 0.00009 3.00427 D16 -0.00421 0.00000 0.00000 0.00006 0.00006 -0.00415 D17 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03359 D18 -2.77209 0.00000 0.00000 -0.00016 -0.00016 -2.77225 D19 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04830 D20 0.49643 0.00000 0.00000 -0.00020 -0.00020 0.49622 D21 0.02958 0.00000 0.00000 -0.00004 -0.00004 0.02953 D22 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D23 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D24 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D25 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D26 1.07892 -0.00001 0.00000 -0.00003 -0.00003 1.07889 D27 2.90369 0.00000 0.00000 0.00012 0.00012 2.90380 D28 2.88352 0.00000 0.00000 0.00007 0.00007 2.88359 D29 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D30 -0.10160 0.00000 0.00000 0.00009 0.00009 -0.10151 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13279 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98862 0.00000 0.00000 0.00017 0.00017 -0.98845 D36 1.16865 0.00000 0.00000 0.00016 0.00016 1.16881 D37 3.13248 0.00000 0.00000 0.00013 0.00013 3.13261 D38 -1.82027 0.00000 0.00000 -0.00014 -0.00014 -1.82042 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000431 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy= 1.929599D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,19) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,17) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,18) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4279 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4539 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4923 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8316 -DE/DX = 0.0 ! ! A20 A(3,10,19) 122.9921 -DE/DX = 0.0 ! ! A21 A(7,10,19) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0099 -DE/DX = 0.0 ! ! A23 A(4,11,17) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,18) 122.1093 -DE/DX = 0.0 ! ! A25 A(14,11,17) 82.1055 -DE/DX = 0.0 ! ! A26 A(14,11,18) 113.3444 -DE/DX = 0.0 ! ! A27 A(17,11,18) 99.0597 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7392 -DE/DX = 0.0 ! ! A29 A(11,17,15) 121.9402 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1537 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9857 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2782 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6102 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7701 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3415 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.5743 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5928 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4551 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5263 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8089 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1772 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1268 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2415 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.926 -DE/DX = 0.0 ! ! D18 D(2,3,10,19) -158.8292 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6537 -DE/DX = 0.0 ! ! D20 D(4,3,10,19) 28.4431 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6946 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.9451 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0955 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5442 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5961 -DE/DX = 0.0 ! ! D26 D(3,4,11,17) 61.8176 -DE/DX = 0.0 ! ! D27 D(3,4,11,18) 166.369 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2134 -DE/DX = 0.0 ! ! D29 D(5,4,11,17) -110.3728 -DE/DX = 0.0 ! ! D30 D(5,4,11,18) -5.8215 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1712 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9448 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.4959 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,17,15) -56.6439 -DE/DX = 0.0 ! ! D36 D(14,11,17,15) 66.9585 -DE/DX = 0.0 ! ! D37 D(18,11,17,15) 179.4776 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 30 16:25:15 2017.