Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16336. 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 22-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.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 0.74354 -0.82953 0.69041 C 1.43124 -0.07163 -0.38843 C 1.0272 1.35007 -0.53176 C 0.51689 2.04419 0.54157 C -0.13328 1.31137 1.57851 C -0.22169 -0.05639 1.50022 H 1.34672 1.86473 -1.43949 H 0.4667 3.12813 0.54195 H -0.65482 1.86391 2.36048 H -0.80247 -0.62299 2.2293 C 2.37222 -0.59711 -1.18592 C 0.98523 -2.12379 0.94964 H 1.69172 -2.7235 0.39515 H 0.48544 -2.67607 1.73195 H 2.86313 -0.04251 -1.97264 H 2.71686 -1.61893 -1.10981 S -1.62762 -0.04046 -0.44467 O -0.7624 0.80893 -1.24204 O -2.03753 -1.39498 -0.57641 Add virtual bond connecting atoms O18 and C3 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4782 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3419 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4849 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3407 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3763 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,18) 2.0 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4265 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3728 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0908 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0805 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0811 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0799 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0802 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4512 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4213 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.6487 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 123.26 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 121.0783 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.6049 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 123.8045 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.584 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.5618 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 116.881 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 91.0715 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 121.2913 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 94.6831 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 95.4047 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 118.4756 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 121.4136 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 119.4605 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9804 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 118.6206 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.9966 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 120.6811 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 116.2404 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.9084 calculate D2E/DX2 analytically ! ! A22 A(2,11,15) 123.4209 calculate D2E/DX2 analytically ! ! A23 A(2,11,16) 123.5269 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0521 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 123.6583 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 123.3465 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 112.9935 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 132.7531 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 119.7839 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -1.6697 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 177.3929 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 179.629 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -1.3084 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -22.3458 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 174.2467 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 156.3863 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) -7.0212 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) -0.4084 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) -179.9037 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) -179.0415 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) 1.4632 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 25.6566 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -167.0306 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,18) -70.4212 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -153.4386 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,7) 13.8742 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,18) 110.4836 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,15) 179.5593 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,16) -0.3275 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,15) -1.4226 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,16) 178.6905 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -25.9817 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) 163.3138 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) 167.2708 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) -3.4338 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 68.0417 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,8) -102.6629 calculate D2E/DX2 analytically ! ! D29 D(2,3,18,17) 57.9491 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,17) -62.8341 calculate D2E/DX2 analytically ! ! D31 D(7,3,18,17) 175.0789 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 0.9197 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -171.8737 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) 171.8102 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -0.9831 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 23.702 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -173.6673 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -163.6789 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.0481 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) -109.3962 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.743544 -0.829527 0.690410 2 6 0 1.431240 -0.071631 -0.388433 3 6 0 1.027197 1.350070 -0.531760 4 6 0 0.516892 2.044188 0.541573 5 6 0 -0.133279 1.311366 1.578510 6 6 0 -0.221694 -0.056393 1.500217 7 1 0 1.346720 1.864733 -1.439491 8 1 0 0.466698 3.128134 0.541951 9 1 0 -0.654820 1.863906 2.360482 10 1 0 -0.802469 -0.622987 2.229296 11 6 0 2.372220 -0.597109 -1.185920 12 6 0 0.985225 -2.123793 0.949643 13 1 0 1.691724 -2.723504 0.395152 14 1 0 0.485435 -2.676068 1.731945 15 1 0 2.863128 -0.042514 -1.972636 16 1 0 2.716859 -1.618931 -1.109814 17 16 0 -1.627616 -0.040464 -0.444669 18 8 0 -0.762404 0.808930 -1.242040 19 8 0 -2.037533 -1.394976 -0.576413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487022 0.000000 3 C 2.514916 1.484933 0.000000 4 C 2.886479 2.485485 1.376319 0.000000 5 C 2.478097 2.868670 2.408618 1.426530 0.000000 6 C 1.478245 2.509865 2.768898 2.424242 1.372848 7 H 3.487024 2.204852 1.091306 2.155327 3.406603 8 H 3.970109 3.469071 2.151401 1.085108 2.176022 9 H 3.463978 3.956575 3.385007 2.171138 1.090314 10 H 2.191115 3.485105 3.855394 3.420957 2.147803 11 C 2.495439 1.340730 2.455304 3.661000 4.190689 12 C 1.341915 2.490130 3.776776 4.214015 3.666994 13 H 2.138544 2.777461 4.230221 4.912490 4.583792 14 H 2.135680 3.489075 4.650554 4.868140 4.038066 15 H 3.493399 2.135615 2.717730 4.022486 4.839637 16 H 2.785307 2.137135 3.464689 4.580980 4.892547 17 S 2.744708 3.059532 2.998200 3.149184 2.855476 18 O 2.947335 2.513187 2.000000 2.518677 2.933214 19 O 3.107887 3.717387 4.114589 4.427508 3.948945 6 7 8 9 10 6 C 0.000000 7 H 3.846106 0.000000 8 H 3.396081 2.509329 0.000000 9 H 2.148302 4.294876 2.482565 0.000000 10 H 1.090818 4.926232 4.304512 2.494724 0.000000 11 C 3.773075 2.678920 4.527029 5.272242 4.662941 12 C 2.456405 4.663366 5.293186 4.536734 2.661913 13 H 3.463498 4.953470 5.980293 5.514809 3.741290 14 H 2.723312 5.605238 5.924964 4.722987 2.474105 15 H 4.645108 2.494259 4.703088 5.897992 5.606227 16 H 4.229525 3.757909 5.506921 5.961655 4.952497 17 S 2.399886 3.669621 3.924230 3.527298 2.858372 18 O 2.925940 2.366878 3.173645 3.755358 3.755285 19 O 3.066181 4.777423 5.289654 4.599735 3.161227 11 12 13 14 15 11 C 0.000000 12 C 2.969032 0.000000 13 H 2.735767 1.079933 0.000000 14 H 4.049193 1.080182 1.801221 0.000000 15 H 1.080504 4.049439 3.763817 5.129615 0.000000 16 H 1.081059 2.737664 2.129767 3.764623 1.803038 17 S 4.105849 3.620953 4.349945 4.018587 4.743571 18 O 3.435981 4.056913 4.602307 4.748358 3.795156 19 O 4.522611 3.463681 4.076308 3.651723 5.272103 16 17 18 19 16 H 0.000000 17 S 4.669951 0.000000 18 O 4.244675 1.451159 0.000000 19 O 4.789459 1.421299 2.631770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743545 0.829526 0.690410 2 6 0 -1.431240 0.071630 -0.388433 3 6 0 -1.027196 -1.350071 -0.531760 4 6 0 -0.516891 -2.044188 0.541573 5 6 0 0.133280 -1.311366 1.578510 6 6 0 0.221694 0.056393 1.500217 7 1 0 -1.346719 -1.864734 -1.439491 8 1 0 -0.466696 -3.128134 0.541951 9 1 0 0.654821 -1.863905 2.360482 10 1 0 0.802468 0.622988 2.229296 11 6 0 -2.372221 0.597107 -1.185920 12 6 0 -0.985227 2.123792 0.949643 13 1 0 -1.691726 2.723503 0.395152 14 1 0 -0.485437 2.676068 1.731945 15 1 0 -2.863128 0.042512 -1.972636 16 1 0 -2.716860 1.618929 -1.109814 17 16 0 1.627616 0.040465 -0.444669 18 8 0 0.762405 -0.808929 -1.242040 19 8 0 2.037532 1.394978 -0.576413 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2935577 1.0836028 0.9262308 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 348.6731212473 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) = 0.825385977623E-02 A.U. after 22 cycles NFock= 21 Conv=0.32D-08 -V/T= 1.0002 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.42D-02 Max=1.35D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=6.15D-03 Max=1.06D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.22D-03 Max=1.61D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.13D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=9.80D-05 Max=9.82D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=3.23D-05 Max=2.75D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.12D-06 Max=8.72D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.17D-06 Max=2.48D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.16D-07 Max=5.63D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 48 RMS=1.35D-07 Max=1.24D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 19 RMS=2.39D-08 Max=2.26D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=4.95D-09 Max=4.32D-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 -- -1.17228 -1.10823 -1.07893 -1.01404 -0.99032 Alpha occ. eigenvalues -- -0.90035 -0.84492 -0.77028 -0.74381 -0.71714 Alpha occ. eigenvalues -- -0.63218 -0.60627 -0.59840 -0.58317 -0.54456 Alpha occ. eigenvalues -- -0.53887 -0.52589 -0.52165 -0.50946 -0.48981 Alpha occ. eigenvalues -- -0.47347 -0.45279 -0.44179 -0.43358 -0.42680 Alpha occ. eigenvalues -- -0.40169 -0.37250 -0.34753 -0.31075 Alpha virt. eigenvalues -- -0.03036 -0.01357 0.02234 0.02985 0.04391 Alpha virt. eigenvalues -- 0.08688 0.10549 0.13662 0.13892 0.15281 Alpha virt. eigenvalues -- 0.16622 0.17840 0.19095 0.19713 0.20816 Alpha virt. eigenvalues -- 0.21251 0.21357 0.21600 0.22005 0.22406 Alpha virt. eigenvalues -- 0.22731 0.22810 0.23825 0.28581 0.29527 Alpha virt. eigenvalues -- 0.30007 0.30803 0.33651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.943423 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.002596 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.927685 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.309911 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.027830 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.309891 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.854767 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.836737 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861929 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.834544 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.330110 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.351750 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.840692 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.839563 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.842733 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.840029 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.837051 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.605383 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.603376 Mulliken charges: 1 1 C 0.056577 2 C -0.002596 3 C 0.072315 4 C -0.309911 5 C -0.027830 6 C -0.309891 7 H 0.145233 8 H 0.163263 9 H 0.138071 10 H 0.165456 11 C -0.330110 12 C -0.351750 13 H 0.159308 14 H 0.160437 15 H 0.157267 16 H 0.159971 17 S 1.162949 18 O -0.605383 19 O -0.603376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.056577 2 C -0.002596 3 C 0.217548 4 C -0.146649 5 C 0.110240 6 C -0.144435 11 C -0.012871 12 C -0.032005 17 S 1.162949 18 O -0.605383 19 O -0.603376 APT charges: 1 1 C 0.056577 2 C -0.002596 3 C 0.072315 4 C -0.309911 5 C -0.027830 6 C -0.309891 7 H 0.145233 8 H 0.163263 9 H 0.138071 10 H 0.165456 11 C -0.330110 12 C -0.351750 13 H 0.159308 14 H 0.160437 15 H 0.157267 16 H 0.159971 17 S 1.162949 18 O -0.605383 19 O -0.603376 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.056577 2 C -0.002596 3 C 0.217548 4 C -0.146649 5 C 0.110240 6 C -0.144435 11 C -0.012871 12 C -0.032005 17 S 1.162949 18 O -0.605383 19 O -0.603376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5324 Y= -0.9045 Z= 1.4638 Tot= 1.8012 N-N= 3.486731212473D+02 E-N=-6.256820134122D+02 KE=-3.454479239268D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 66.376 17.575 121.807 22.968 5.087 71.417 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 0.000033091 -0.000004175 -0.000020622 2 6 -0.000010726 -0.000029453 0.000008603 3 6 0.008515701 0.002635513 0.003378730 4 6 0.000029892 0.000010372 -0.000067929 5 6 -0.000018792 -0.000021855 0.000040050 6 6 0.003085914 -0.000042462 0.004277661 7 1 0.000000875 -0.000012023 0.000025684 8 1 0.000002183 0.000001137 0.000001796 9 1 0.000002962 0.000005383 -0.000002136 10 1 0.000006388 -0.000004058 -0.000004847 11 6 -0.000008052 0.000001793 0.000020405 12 6 -0.000013233 0.000004406 0.000017664 13 1 0.000000800 -0.000003067 -0.000004910 14 1 0.000004274 -0.000000276 -0.000003365 15 1 0.000002673 0.000000257 0.000000866 16 1 -0.000005764 0.000007125 -0.000004182 17 16 -0.003114516 0.000024046 -0.004259563 18 8 -0.008522716 -0.002587668 -0.003394170 19 8 0.000009046 0.000015006 -0.000009735 ------------------------------------------------------------------- Cartesian Forces: Max 0.008522716 RMS 0.002040867 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.014363903 RMS 0.002596931 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.02713 0.00181 0.00763 0.01052 0.01184 Eigenvalues --- 0.01684 0.01825 0.01933 0.01985 0.02084 Eigenvalues --- 0.02368 0.02874 0.03639 0.04102 0.04442 Eigenvalues --- 0.04555 0.06639 0.07823 0.08049 0.08538 Eigenvalues --- 0.08595 0.10175 0.10458 0.10681 0.10803 Eigenvalues --- 0.10926 0.13749 0.14550 0.14869 0.15698 Eigenvalues --- 0.17943 0.19207 0.26016 0.26380 0.26847 Eigenvalues --- 0.26902 0.27269 0.27932 0.27995 0.28055 Eigenvalues --- 0.30320 0.36907 0.37418 0.39234 0.45769 Eigenvalues --- 0.50316 0.57412 0.60977 0.72701 0.75617 Eigenvalues --- 0.77256 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 D38 1 -0.76788 -0.21629 0.21147 -0.19727 0.18299 D13 D7 D24 R18 D16 1 0.17652 -0.17625 -0.16217 0.14421 0.14315 RFO step: Lambda0=4.589255575D-03 Lambda=-1.49274850D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04785427 RMS(Int)= 0.00388151 Iteration 2 RMS(Cart)= 0.00525318 RMS(Int)= 0.00066771 Iteration 3 RMS(Cart)= 0.00000916 RMS(Int)= 0.00066768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066768 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81006 0.00097 0.00000 -0.00012 -0.00016 2.80991 R2 2.79348 0.00039 0.00000 0.00211 0.00208 2.79556 R3 2.53585 0.00000 0.00000 -0.00123 -0.00123 2.53462 R4 2.80612 0.00055 0.00000 0.00787 0.00786 2.81398 R5 2.53361 -0.00002 0.00000 -0.00184 -0.00184 2.53177 R6 2.60087 0.00081 0.00000 0.03515 0.03514 2.63601 R7 2.06227 -0.00003 0.00000 0.00040 0.00040 2.06266 R8 3.77945 0.01382 0.00000 -0.22944 -0.22944 3.55001 R9 2.69575 0.00077 0.00000 -0.03550 -0.03545 2.66030 R10 2.05056 0.00000 0.00000 -0.00170 -0.00170 2.04886 R11 2.59431 -0.00009 0.00000 0.02895 0.02900 2.62330 R12 2.06040 0.00000 0.00000 0.00049 0.00049 2.06088 R13 2.06135 0.00000 0.00000 -0.00118 -0.00118 2.06017 R14 2.04186 0.00000 0.00000 0.00023 0.00023 2.04208 R15 2.04291 -0.00001 0.00000 0.00115 0.00115 2.04406 R16 2.04078 0.00000 0.00000 -0.00084 -0.00084 2.03994 R17 2.04125 0.00000 0.00000 -0.00039 -0.00039 2.04085 R18 2.74229 -0.00052 0.00000 0.04128 0.04128 2.78357 R19 2.68587 -0.00002 0.00000 0.01019 0.01019 2.69606 A1 2.01845 0.00049 0.00000 -0.00916 -0.01055 2.00790 A2 2.15129 -0.00024 0.00000 0.00196 0.00265 2.15394 A3 2.11321 -0.00028 0.00000 0.00731 0.00800 2.12121 A4 2.01769 0.00081 0.00000 -0.00893 -0.01028 2.00740 A5 2.16080 -0.00045 0.00000 0.00695 0.00762 2.16841 A6 2.10459 -0.00037 0.00000 0.00204 0.00271 2.10730 A7 2.10420 -0.00199 0.00000 -0.02492 -0.02787 2.07633 A8 2.03996 0.00099 0.00000 0.00831 0.00713 2.04709 A9 1.58950 0.00307 0.00000 0.05925 0.05992 1.64941 A10 2.11693 0.00060 0.00000 -0.00385 -0.00466 2.11227 A11 1.65253 0.00374 0.00000 0.03042 0.03126 1.68379 A12 1.66513 -0.00513 0.00000 0.00151 0.00117 1.66630 A13 2.06779 0.00134 0.00000 -0.01134 -0.01282 2.05496 A14 2.11907 -0.00085 0.00000 -0.00993 -0.00922 2.10985 A15 2.08498 -0.00029 0.00000 0.01928 0.01994 2.10492 A16 2.09405 0.00023 0.00000 -0.00538 -0.00679 2.08726 A17 2.07032 -0.00011 0.00000 0.01457 0.01526 2.08558 A18 2.11179 0.00000 0.00000 -0.01013 -0.00946 2.10233 A19 2.10628 -0.00068 0.00000 -0.02152 -0.02457 2.08172 A20 2.02878 0.00037 0.00000 0.00112 -0.00019 2.02859 A21 2.11025 0.00045 0.00000 -0.00774 -0.00888 2.10137 A22 2.15410 0.00000 0.00000 0.00194 0.00194 2.15604 A23 2.15595 0.00000 0.00000 -0.00245 -0.00245 2.15350 A24 1.97313 0.00000 0.00000 0.00051 0.00051 1.97364 A25 2.15824 0.00000 0.00000 0.00065 0.00065 2.15890 A26 2.15280 0.00000 0.00000 -0.00112 -0.00112 2.15168 A27 1.97211 0.00000 0.00000 0.00046 0.00046 1.97257 A28 2.31698 -0.00003 0.00000 -0.03915 -0.03915 2.27783 A29 2.09062 0.01436 0.00000 0.01841 0.01841 2.10904 D1 -0.02914 -0.00103 0.00000 0.01457 0.01454 -0.01461 D2 3.09609 -0.00205 0.00000 0.01810 0.01792 3.11401 D3 3.13512 -0.00006 0.00000 0.00889 0.00902 -3.13905 D4 -0.02284 -0.00108 0.00000 0.01242 0.01240 -0.01043 D5 -0.39001 0.00120 0.00000 -0.11255 -0.11215 -0.50215 D6 3.04118 0.00060 0.00000 -0.00663 -0.00648 3.03470 D7 2.72946 0.00026 0.00000 -0.10707 -0.10681 2.62265 D8 -0.12254 -0.00034 0.00000 -0.00115 -0.00114 -0.12368 D9 -0.00713 -0.00051 0.00000 -0.00063 -0.00070 -0.00783 D10 -3.13991 -0.00050 0.00000 0.00067 0.00060 -3.13932 D11 -3.12486 0.00050 0.00000 -0.00640 -0.00633 -3.13119 D12 0.02554 0.00050 0.00000 -0.00511 -0.00503 0.02050 D13 0.44779 0.00019 0.00000 0.09645 0.09577 0.54356 D14 -2.91523 -0.00171 0.00000 -0.00494 -0.00537 -2.92060 D15 -1.22908 -0.00583 0.00000 0.02777 0.02810 -1.20098 D16 -2.67801 0.00118 0.00000 0.09299 0.09246 -2.58555 D17 0.24215 -0.00073 0.00000 -0.00840 -0.00868 0.23347 D18 1.92830 -0.00484 0.00000 0.02431 0.02479 1.95309 D19 3.13390 0.00053 0.00000 -0.00045 -0.00038 3.13353 D20 -0.00572 0.00053 0.00000 -0.00134 -0.00127 -0.00698 D21 -0.02483 -0.00053 0.00000 0.00316 0.00308 -0.02174 D22 3.11874 -0.00053 0.00000 0.00226 0.00219 3.12093 D23 -0.45347 -0.00013 0.00000 -0.11436 -0.11381 -0.56728 D24 2.85036 -0.00155 0.00000 -0.10206 -0.10160 2.74877 D25 2.91943 0.00183 0.00000 -0.00984 -0.01013 2.90930 D26 -0.05993 0.00041 0.00000 0.00246 0.00209 -0.05784 D27 1.18755 0.00544 0.00000 -0.03006 -0.03028 1.15727 D28 -1.79181 0.00402 0.00000 -0.01776 -0.01806 -1.80987 D29 1.01140 -0.00119 0.00000 -0.05783 -0.05767 0.95373 D30 -1.09666 0.00022 0.00000 -0.04122 -0.04150 -1.13816 D31 3.05570 -0.00019 0.00000 -0.04250 -0.04238 3.01332 D32 0.01605 0.00071 0.00000 0.01404 0.01399 0.03004 D33 -2.99976 -0.00035 0.00000 0.02322 0.02329 -2.97647 D34 2.99865 0.00204 0.00000 -0.00073 -0.00096 2.99770 D35 -0.01716 0.00098 0.00000 0.00845 0.00835 -0.00881 D36 0.41368 -0.00107 0.00000 0.10257 0.10216 0.51583 D37 -3.03107 -0.00047 0.00000 -0.00700 -0.00671 -3.03778 D38 -2.85674 0.00001 0.00000 0.09497 0.09457 -2.76216 D39 -0.01829 0.00061 0.00000 -0.01459 -0.01429 -0.03259 D40 -1.90932 -0.00001 0.00000 0.09301 0.09301 -1.81631 Item Value Threshold Converged? Maximum Force 0.014364 0.000450 NO RMS Force 0.002597 0.000300 NO Maximum Displacement 0.153012 0.001800 NO RMS Displacement 0.049536 0.001200 NO Predicted change in Energy= 1.859579D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724846 -0.838478 0.682240 2 6 0 1.406036 -0.085511 -0.404042 3 6 0 0.960972 1.326195 -0.566531 4 6 0 0.529257 2.031915 0.556578 5 6 0 -0.120928 1.309091 1.574713 6 6 0 -0.276759 -0.064483 1.447866 7 1 0 1.272319 1.847852 -1.473361 8 1 0 0.543835 3.115913 0.572282 9 1 0 -0.606287 1.847560 2.389467 10 1 0 -0.861254 -0.623241 2.179082 11 6 0 2.363500 -0.596412 -1.189657 12 6 0 0.997106 -2.118362 0.976781 13 1 0 1.726893 -2.712445 0.447843 14 1 0 0.499585 -2.663888 1.764955 15 1 0 2.846064 -0.040718 -1.980912 16 1 0 2.732097 -1.609105 -1.096937 17 16 0 -1.625835 -0.024608 -0.426520 18 8 0 -0.747816 0.870194 -1.199921 19 8 0 -1.956563 -1.398039 -0.625923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486939 0.000000 3 C 2.510177 1.489093 0.000000 4 C 2.879792 2.484961 1.394917 0.000000 5 C 2.474650 2.862168 2.399109 1.407769 0.000000 6 C 1.479345 2.502359 2.742946 2.416390 1.388192 7 H 3.487508 2.213418 1.091515 2.169487 3.394430 8 H 3.960058 3.456257 2.161941 1.084209 2.170572 9 H 3.449831 3.948405 3.386155 2.164007 1.090572 10 H 2.191477 3.478833 3.828733 3.408210 2.155748 11 C 2.499557 1.339757 2.460038 3.649917 4.176730 12 C 1.341262 2.491260 3.774664 4.197649 3.654443 13 H 2.137942 2.780186 4.233934 4.894396 4.566950 14 H 2.134276 3.489158 4.644293 4.848878 4.025641 15 H 3.496908 2.135932 2.724426 4.012762 4.823639 16 H 2.790769 2.135387 3.469034 4.565484 4.877841 17 S 2.723496 3.032565 2.921616 3.136908 2.836976 18 O 2.937826 2.487141 1.878584 2.462885 2.878231 19 O 3.035515 3.616494 3.992116 4.397977 3.942196 6 7 8 9 10 6 C 0.000000 7 H 3.819716 0.000000 8 H 3.399255 2.514621 0.000000 9 H 2.156643 4.295416 2.496730 0.000000 10 H 1.090194 4.898855 4.305503 2.492816 0.000000 11 C 3.769674 2.691764 4.494104 5.253834 4.663492 12 C 2.462330 4.670096 5.269412 4.505007 2.671032 13 H 3.467906 4.969303 5.948518 5.477890 3.749728 14 H 2.731330 5.607103 5.901739 4.686804 2.487493 15 H 4.637791 2.510175 4.667266 5.880862 5.602596 16 H 4.232622 3.771366 5.468141 5.937032 4.961491 17 S 2.309744 3.605729 3.945623 3.531894 2.780667 18 O 2.847154 2.260870 3.138840 3.722765 3.696062 19 O 2.983407 4.656140 5.297494 4.631386 3.109352 11 12 13 14 15 11 C 0.000000 12 C 2.979399 0.000000 13 H 2.750322 1.079490 0.000000 14 H 4.059355 1.079974 1.800951 0.000000 15 H 1.080624 4.059950 3.780148 5.139893 0.000000 16 H 1.081668 2.751334 2.148055 3.779828 1.803951 17 S 4.101723 3.637702 4.385175 4.035563 4.734371 18 O 3.439669 4.088306 4.655599 4.778726 3.788888 19 O 4.429824 3.436814 4.055672 3.653948 5.171415 16 17 18 19 16 H 0.000000 17 S 4.685259 0.000000 18 O 4.274028 1.473002 0.000000 19 O 4.716983 1.426694 2.633519 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.782060 0.793427 0.679257 2 6 0 -1.410207 -0.018194 -0.396702 3 6 0 -0.863249 -1.394941 -0.547708 4 6 0 -0.376590 -2.055954 0.580130 5 6 0 0.222592 -1.277339 1.588374 6 6 0 0.276602 0.102652 1.447714 7 1 0 -1.138868 -1.946964 -1.448103 8 1 0 -0.311428 -3.137888 0.606250 9 1 0 0.749289 -1.770660 2.406035 10 1 0 0.821237 0.710000 2.170918 11 6 0 -2.405595 0.413255 -1.182835 12 6 0 -1.146498 2.052704 0.962788 13 1 0 -1.919961 2.586355 0.431497 14 1 0 -0.687412 2.641031 1.743464 15 1 0 -2.849028 -0.184144 -1.966563 16 1 0 -2.847243 1.397012 -1.098127 17 16 0 1.617836 0.143477 -0.432271 18 8 0 0.805002 -0.820959 -1.193124 19 8 0 1.846006 1.535454 -0.646269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2970716 1.1081666 0.9407990 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.9944771955 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999292 0.007209 -0.002766 -0.036811 Ang= 4.31 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) = 0.940962964728E-02 A.U. after 17 cycles NFock= 16 Conv=0.42D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000707449 -0.000464722 0.000109905 2 6 0.000871646 -0.000739394 -0.000405513 3 6 -0.001784511 -0.002933912 -0.004009375 4 6 -0.003062561 0.001503303 0.004704927 5 6 0.000881676 0.004971021 -0.001351837 6 6 -0.002237418 -0.003776252 -0.001872356 7 1 0.000561515 0.000327625 -0.000164536 8 1 0.000308600 0.000044132 0.000283638 9 1 0.000346117 -0.000007404 0.000136971 10 1 0.000077310 -0.000079516 0.000323203 11 6 -0.000130218 0.000024833 0.000162517 12 6 0.000003881 0.000128367 -0.000114821 13 1 -0.000053211 -0.000021464 -0.000045775 14 1 0.000012770 0.000015809 0.000004642 15 1 0.000003018 0.000001701 0.000012852 16 1 -0.000034330 -0.000014915 -0.000025397 17 16 -0.001210177 -0.001800437 0.004542648 18 8 0.004847512 0.003458681 -0.002302158 19 8 -0.000109066 -0.000637457 0.000010466 ------------------------------------------------------------------- Cartesian Forces: Max 0.004971021 RMS 0.001784020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007104943 RMS 0.001359926 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05229 0.00187 0.00854 0.01073 0.01260 Eigenvalues --- 0.01690 0.01826 0.01933 0.01984 0.02089 Eigenvalues --- 0.02366 0.02871 0.03644 0.04216 0.04442 Eigenvalues --- 0.04582 0.06631 0.07819 0.08077 0.08537 Eigenvalues --- 0.08595 0.10157 0.10431 0.10680 0.10799 Eigenvalues --- 0.10905 0.13719 0.14548 0.14868 0.15682 Eigenvalues --- 0.17939 0.19180 0.26016 0.26381 0.26847 Eigenvalues --- 0.26902 0.27267 0.27932 0.27990 0.28054 Eigenvalues --- 0.30215 0.36872 0.37387 0.39230 0.45761 Eigenvalues --- 0.50316 0.57355 0.60919 0.72703 0.75617 Eigenvalues --- 0.77256 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 D38 1 -0.76121 -0.20990 0.20233 -0.18092 0.18092 R18 D7 D13 D24 R9 1 0.17753 -0.16909 0.15774 -0.15647 -0.14054 RFO step: Lambda0=7.994162644D-04 Lambda=-4.75139930D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01720872 RMS(Int)= 0.00025903 Iteration 2 RMS(Cart)= 0.00035750 RMS(Int)= 0.00006478 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00006478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80991 -0.00013 0.00000 0.00016 0.00016 2.81007 R2 2.79556 0.00071 0.00000 0.00005 0.00006 2.79562 R3 2.53462 -0.00016 0.00000 0.00023 0.00023 2.53485 R4 2.81398 0.00070 0.00000 -0.00283 -0.00284 2.81114 R5 2.53177 -0.00021 0.00000 0.00043 0.00043 2.53220 R6 2.63601 0.00422 0.00000 -0.00544 -0.00545 2.63056 R7 2.06266 0.00045 0.00000 0.00057 0.00057 2.06323 R8 3.55001 -0.00422 0.00000 0.09054 0.09054 3.64055 R9 2.66030 -0.00218 0.00000 0.00587 0.00587 2.66617 R10 2.04886 0.00005 0.00000 0.00044 0.00044 2.04930 R11 2.62330 0.00425 0.00000 -0.00319 -0.00318 2.62012 R12 2.06088 -0.00006 0.00000 -0.00033 -0.00033 2.06055 R13 2.06017 0.00022 0.00000 0.00050 0.00050 2.06067 R14 2.04208 -0.00001 0.00000 -0.00002 -0.00002 2.04206 R15 2.04406 0.00000 0.00000 -0.00027 -0.00027 2.04378 R16 2.03994 0.00000 0.00000 0.00026 0.00026 2.04020 R17 2.04085 -0.00001 0.00000 0.00014 0.00014 2.04099 R18 2.78357 0.00466 0.00000 -0.00489 -0.00489 2.77868 R19 2.69606 0.00064 0.00000 -0.00109 -0.00109 2.69497 A1 2.00790 0.00001 0.00000 0.00434 0.00420 2.01210 A2 2.15394 -0.00011 0.00000 -0.00140 -0.00133 2.15261 A3 2.12121 0.00011 0.00000 -0.00295 -0.00287 2.11834 A4 2.00740 -0.00025 0.00000 0.00314 0.00297 2.01037 A5 2.16841 0.00004 0.00000 -0.00251 -0.00243 2.16599 A6 2.10730 0.00021 0.00000 -0.00065 -0.00056 2.10674 A7 2.07633 0.00088 0.00000 0.01139 0.01109 2.08742 A8 2.04709 -0.00063 0.00000 -0.00188 -0.00195 2.04514 A9 1.64941 -0.00064 0.00000 -0.01951 -0.01942 1.63000 A10 2.11227 -0.00009 0.00000 -0.00073 -0.00078 2.11149 A11 1.68379 -0.00195 0.00000 -0.01068 -0.01057 1.67322 A12 1.66630 0.00211 0.00000 0.00317 0.00312 1.66942 A13 2.05496 -0.00089 0.00000 0.00442 0.00422 2.05918 A14 2.10985 0.00065 0.00000 0.00200 0.00205 2.11190 A15 2.10492 0.00020 0.00000 -0.00403 -0.00399 2.10093 A16 2.08726 0.00001 0.00000 0.00271 0.00255 2.08981 A17 2.08558 -0.00005 0.00000 -0.00265 -0.00259 2.08298 A18 2.10233 0.00004 0.00000 0.00101 0.00107 2.10340 A19 2.08172 0.00018 0.00000 0.00720 0.00697 2.08868 A20 2.02859 -0.00012 0.00000 0.00057 0.00052 2.02911 A21 2.10137 -0.00019 0.00000 0.00142 0.00138 2.10275 A22 2.15604 0.00000 0.00000 -0.00052 -0.00052 2.15552 A23 2.15350 0.00000 0.00000 0.00061 0.00061 2.15411 A24 1.97364 0.00000 0.00000 -0.00008 -0.00009 1.97356 A25 2.15890 0.00001 0.00000 -0.00013 -0.00013 2.15877 A26 2.15168 -0.00001 0.00000 0.00030 0.00030 2.15198 A27 1.97257 0.00000 0.00000 -0.00017 -0.00017 1.97240 A28 2.27783 0.00015 0.00000 0.00434 0.00434 2.28217 A29 2.10904 -0.00710 0.00000 -0.01595 -0.01595 2.09309 D1 -0.01461 0.00052 0.00000 0.00118 0.00117 -0.01343 D2 3.11401 0.00088 0.00000 -0.00006 -0.00008 3.11393 D3 -3.13905 0.00007 0.00000 0.00141 0.00141 -3.13764 D4 -0.01043 0.00042 0.00000 0.00016 0.00016 -0.01027 D5 -0.50215 -0.00051 0.00000 0.03019 0.03021 -0.47194 D6 3.03470 -0.00013 0.00000 0.00573 0.00574 3.04044 D7 2.62265 -0.00007 0.00000 0.02998 0.03000 2.65264 D8 -0.12368 0.00031 0.00000 0.00553 0.00552 -0.11816 D9 -0.00783 0.00018 0.00000 -0.00024 -0.00024 -0.00807 D10 -3.13932 0.00022 0.00000 0.00016 0.00015 -3.13916 D11 -3.13119 -0.00030 0.00000 -0.00007 -0.00006 -3.13125 D12 0.02050 -0.00025 0.00000 0.00033 0.00034 0.02084 D13 0.54356 -0.00009 0.00000 -0.03496 -0.03504 0.50852 D14 -2.92060 0.00042 0.00000 -0.00629 -0.00631 -2.92691 D15 -1.20098 0.00238 0.00000 -0.01339 -0.01334 -1.21433 D16 -2.58555 -0.00043 0.00000 -0.03374 -0.03382 -2.61937 D17 0.23347 0.00008 0.00000 -0.00507 -0.00508 0.22839 D18 1.95309 0.00204 0.00000 -0.01218 -0.01212 1.94097 D19 3.13353 -0.00017 0.00000 0.00035 0.00035 3.13388 D20 -0.00698 -0.00015 0.00000 0.00165 0.00165 -0.00533 D21 -0.02174 0.00019 0.00000 -0.00094 -0.00094 -0.02269 D22 3.12093 0.00022 0.00000 0.00036 0.00036 3.12128 D23 -0.56728 0.00007 0.00000 0.03916 0.03924 -0.52804 D24 2.74877 0.00025 0.00000 0.02423 0.02428 2.77305 D25 2.90930 -0.00037 0.00000 0.00949 0.00950 2.91879 D26 -0.05784 -0.00018 0.00000 -0.00545 -0.00546 -0.06331 D27 1.15727 -0.00162 0.00000 0.01264 0.01262 1.16990 D28 -1.80987 -0.00144 0.00000 -0.00229 -0.00234 -1.81220 D29 0.95373 0.00096 0.00000 0.03120 0.03123 0.98496 D30 -1.13816 0.00049 0.00000 0.02470 0.02467 -1.11350 D31 3.01332 0.00053 0.00000 0.02680 0.02681 3.04013 D32 0.03004 -0.00023 0.00000 -0.00769 -0.00767 0.02237 D33 -2.97647 -0.00021 0.00000 -0.01673 -0.01671 -2.99317 D34 2.99770 -0.00037 0.00000 0.00782 0.00781 3.00551 D35 -0.00881 -0.00035 0.00000 -0.00121 -0.00122 -0.01003 D36 0.51583 0.00028 0.00000 -0.02849 -0.02852 0.48731 D37 -3.03778 -0.00010 0.00000 -0.00312 -0.00312 -3.04090 D38 -2.76216 0.00024 0.00000 -0.01966 -0.01967 -2.78183 D39 -0.03259 -0.00014 0.00000 0.00572 0.00573 -0.02685 D40 -1.81631 0.00019 0.00000 -0.03174 -0.03174 -1.84806 Item Value Threshold Converged? Maximum Force 0.007105 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.061641 0.001800 NO RMS Displacement 0.017204 0.001200 NO Predicted change in Energy= 1.666720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.731321 -0.836327 0.683411 2 6 0 1.415207 -0.081963 -0.400320 3 6 0 0.984264 1.333330 -0.555742 4 6 0 0.520781 2.036628 0.552551 5 6 0 -0.129607 1.310728 1.572666 6 6 0 -0.264015 -0.064603 1.459495 7 1 0 1.304938 1.855930 -1.459135 8 1 0 0.521973 3.120979 0.566522 9 1 0 -0.623468 1.850654 2.381091 10 1 0 -0.844852 -0.625729 2.192205 11 6 0 2.367006 -0.598061 -1.189800 12 6 0 0.996569 -2.119879 0.968805 13 1 0 1.721198 -2.714946 0.433640 14 1 0 0.497939 -2.667866 1.754666 15 1 0 2.852906 -0.042845 -1.979329 16 1 0 2.726289 -1.614487 -1.103264 17 16 0 -1.631784 -0.023034 -0.427633 18 8 0 -0.756586 0.849652 -1.224233 19 8 0 -1.983013 -1.394732 -0.597593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487023 0.000000 3 C 2.511353 1.487589 0.000000 4 C 2.883630 2.489254 1.392033 0.000000 5 C 2.478269 2.866830 2.402361 1.410876 0.000000 6 C 1.479378 2.505794 2.752017 2.419427 1.386509 7 H 3.488235 2.211035 1.091815 2.166664 3.398085 8 H 3.964563 3.462873 2.160758 1.084442 2.171151 9 H 3.455060 3.953157 3.387833 2.165052 1.090398 10 H 2.192062 3.482060 3.838593 3.411974 2.155289 11 C 2.498230 1.339984 2.458511 3.658677 4.184229 12 C 1.341384 2.490554 3.774791 4.204306 3.660872 13 H 2.138095 2.778799 4.232079 4.902305 4.574813 14 H 2.134617 3.488874 4.645866 4.855704 4.031891 15 H 3.495843 2.135832 2.722550 4.021620 4.831585 16 H 2.788841 2.135813 3.467572 4.575655 4.886064 17 S 2.734982 3.047683 2.949549 3.136320 2.834899 18 O 2.948813 2.502683 1.926495 2.489486 2.903160 19 O 3.052933 3.648312 4.030982 4.400688 3.932512 6 7 8 9 10 6 C 0.000000 7 H 3.829943 0.000000 8 H 3.400458 2.513298 0.000000 9 H 2.155633 4.297221 2.493677 0.000000 10 H 1.090458 4.910450 4.306842 2.493424 0.000000 11 C 3.771686 2.687490 4.507779 5.262167 4.664200 12 C 2.460489 4.668729 5.277657 4.514886 2.668338 13 H 3.466665 4.964753 5.959348 5.489510 3.747265 14 H 2.728493 5.607539 5.909568 4.697551 2.482912 15 H 4.641248 2.504426 4.682348 5.889293 5.604897 16 H 4.232232 3.767051 5.483779 5.947167 4.958912 17 S 2.331045 3.635772 3.938506 3.523682 2.801081 18 O 2.877653 2.306004 3.162348 3.744073 3.722445 19 O 2.992626 4.703157 5.293560 4.610147 3.109623 11 12 13 14 15 11 C 0.000000 12 C 2.975500 0.000000 13 H 2.744782 1.079626 0.000000 14 H 4.055538 1.080047 1.801024 0.000000 15 H 1.080611 4.056051 3.774031 5.136081 0.000000 16 H 1.081524 2.746055 2.140863 3.773979 1.803768 17 S 4.111189 3.640746 4.385278 4.036494 4.745587 18 O 3.442947 4.086696 4.646969 4.777092 3.794095 19 O 4.461845 3.443451 4.065414 3.648167 5.207966 16 17 18 19 16 H 0.000000 17 S 4.688496 0.000000 18 O 4.268141 1.470417 0.000000 19 O 4.741468 1.426115 2.633261 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.777531 0.803264 0.679039 2 6 0 -1.421917 -0.004707 -0.390160 3 6 0 -0.907860 -1.393540 -0.530901 4 6 0 -0.395872 -2.053375 0.582760 5 6 0 0.216376 -1.276647 1.588950 6 6 0 0.267302 0.102682 1.457543 7 1 0 -1.202436 -1.946085 -1.425317 8 1 0 -0.331921 -3.135578 0.610359 9 1 0 0.746949 -1.775487 2.400503 10 1 0 0.818152 0.707051 2.178931 11 6 0 -2.408043 0.443165 -1.179162 12 6 0 -1.117452 2.072216 0.950197 13 1 0 -1.879916 2.615815 0.412850 14 1 0 -0.647527 2.659236 1.725489 15 1 0 -2.864851 -0.150356 -1.958122 16 1 0 -2.827087 1.437280 -1.102807 17 16 0 1.622880 0.118644 -0.438748 18 8 0 0.796483 -0.815162 -1.217978 19 8 0 1.890084 1.506598 -0.628460 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2961596 1.0989325 0.9348713 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4435635086 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.000446 -0.000601 0.006943 Ang= 0.80 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) = 0.952921520229E-02 A.U. after 16 cycles NFock= 15 Conv=0.30D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132148 0.000070312 -0.000103271 2 6 -0.000340190 0.000159369 0.000069392 3 6 0.000914555 0.000480776 0.000738975 4 6 0.000337665 -0.000238206 -0.000751039 5 6 -0.000111604 -0.000581243 0.000273703 6 6 0.000464498 0.000521306 0.000444269 7 1 -0.000212523 -0.000083435 0.000017267 8 1 -0.000107511 0.000003325 -0.000077325 9 1 -0.000080618 0.000032782 -0.000040477 10 1 -0.000033464 -0.000005060 -0.000049866 11 6 0.000003461 -0.000011528 -0.000064867 12 6 -0.000027082 -0.000034637 -0.000012371 13 1 0.000006746 0.000001604 0.000008071 14 1 -0.000005384 -0.000004363 -0.000002910 15 1 -0.000000133 -0.000000554 -0.000007362 16 1 0.000008508 -0.000000260 0.000006235 17 16 0.000197273 0.000005970 -0.000623491 18 8 -0.000774004 -0.000372662 0.000263994 19 8 -0.000108046 0.000056504 -0.000088930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914555 RMS 0.000295739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001504757 RMS 0.000251962 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.06503 0.00183 0.00949 0.01079 0.01310 Eigenvalues --- 0.01689 0.01824 0.01931 0.01987 0.02121 Eigenvalues --- 0.02401 0.02885 0.03679 0.04206 0.04441 Eigenvalues --- 0.04581 0.06659 0.07835 0.08094 0.08537 Eigenvalues --- 0.08595 0.10175 0.10444 0.10682 0.10802 Eigenvalues --- 0.10913 0.13735 0.14580 0.14869 0.15696 Eigenvalues --- 0.17942 0.19269 0.26018 0.26387 0.26847 Eigenvalues --- 0.26902 0.27272 0.27932 0.27996 0.28058 Eigenvalues --- 0.30620 0.36899 0.37401 0.39238 0.45765 Eigenvalues --- 0.50318 0.57385 0.60960 0.72686 0.75617 Eigenvalues --- 0.77254 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R18 1 -0.75578 -0.20697 0.19821 -0.18653 0.18234 D38 D7 D13 D24 R9 1 0.17594 -0.16874 0.16254 -0.15561 -0.14387 RFO step: Lambda0=2.729713871D-05 Lambda=-1.56170564D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00412069 RMS(Int)= 0.00001519 Iteration 2 RMS(Cart)= 0.00002607 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81007 0.00004 0.00000 -0.00006 -0.00006 2.81001 R2 2.79562 -0.00004 0.00000 0.00009 0.00009 2.79570 R3 2.53485 0.00003 0.00000 -0.00002 -0.00002 2.53483 R4 2.81114 -0.00023 0.00000 0.00023 0.00023 2.81137 R5 2.53220 0.00005 0.00000 -0.00002 -0.00002 2.53219 R6 2.63056 -0.00057 0.00000 0.00160 0.00160 2.63216 R7 2.06323 -0.00012 0.00000 -0.00015 -0.00015 2.06308 R8 3.64055 0.00085 0.00000 -0.01681 -0.01681 3.62373 R9 2.66617 0.00029 0.00000 -0.00165 -0.00165 2.66452 R10 2.04930 0.00000 0.00000 -0.00002 -0.00002 2.04927 R11 2.62012 -0.00054 0.00000 0.00137 0.00137 2.62149 R12 2.06055 0.00002 0.00000 0.00004 0.00004 2.06059 R13 2.06067 -0.00001 0.00000 -0.00005 -0.00005 2.06062 R14 2.04206 0.00001 0.00000 0.00003 0.00003 2.04208 R15 2.04378 0.00000 0.00000 0.00007 0.00007 2.04386 R16 2.04020 0.00000 0.00000 -0.00005 -0.00005 2.04015 R17 2.04099 0.00000 0.00000 -0.00003 -0.00003 2.04097 R18 2.77868 -0.00048 0.00000 0.00202 0.00202 2.78070 R19 2.69497 -0.00002 0.00000 0.00035 0.00035 2.69532 A1 2.01210 0.00002 0.00000 -0.00065 -0.00066 2.01144 A2 2.15261 0.00000 0.00000 0.00014 0.00014 2.15275 A3 2.11834 -0.00003 0.00000 0.00053 0.00053 2.11887 A4 2.01037 0.00002 0.00000 -0.00037 -0.00037 2.01000 A5 2.16599 0.00001 0.00000 0.00035 0.00035 2.16633 A6 2.10674 -0.00003 0.00000 0.00004 0.00004 2.10678 A7 2.08742 -0.00008 0.00000 -0.00091 -0.00092 2.08650 A8 2.04514 0.00017 0.00000 0.00059 0.00059 2.04573 A9 1.63000 -0.00006 0.00000 0.00267 0.00267 1.63267 A10 2.11149 -0.00008 0.00000 -0.00020 -0.00020 2.11129 A11 1.67322 0.00042 0.00000 -0.00009 -0.00009 1.67313 A12 1.66942 -0.00041 0.00000 -0.00076 -0.00076 1.66865 A13 2.05918 0.00022 0.00000 -0.00050 -0.00050 2.05868 A14 2.11190 -0.00014 0.00000 -0.00070 -0.00070 2.11120 A15 2.10093 -0.00007 0.00000 0.00087 0.00087 2.10181 A16 2.08981 -0.00010 0.00000 -0.00051 -0.00051 2.08931 A17 2.08298 0.00004 0.00000 0.00060 0.00060 2.08358 A18 2.10340 0.00006 0.00000 -0.00029 -0.00028 2.10312 A19 2.08868 0.00002 0.00000 -0.00082 -0.00083 2.08785 A20 2.02911 0.00001 0.00000 -0.00011 -0.00012 2.02899 A21 2.10275 0.00003 0.00000 -0.00062 -0.00062 2.10213 A22 2.15552 0.00000 0.00000 0.00009 0.00009 2.15561 A23 2.15411 0.00000 0.00000 -0.00011 -0.00011 2.15400 A24 1.97356 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15877 0.00000 0.00000 0.00006 0.00006 2.15882 A26 2.15198 0.00000 0.00000 -0.00004 -0.00004 2.15194 A27 1.97240 0.00000 0.00000 -0.00002 -0.00002 1.97238 A28 2.28217 -0.00002 0.00000 -0.00104 -0.00104 2.28113 A29 2.09309 0.00150 0.00000 0.00264 0.00264 2.09573 D1 -0.01343 -0.00012 0.00000 0.00113 0.00113 -0.01230 D2 3.11393 -0.00018 0.00000 0.00261 0.00261 3.11655 D3 -3.13764 -0.00004 0.00000 0.00008 0.00008 -3.13756 D4 -0.01027 -0.00010 0.00000 0.00156 0.00156 -0.00872 D5 -0.47194 0.00018 0.00000 -0.00499 -0.00499 -0.47693 D6 3.04044 0.00002 0.00000 -0.00045 -0.00045 3.03999 D7 2.65264 0.00009 0.00000 -0.00396 -0.00396 2.64868 D8 -0.11816 -0.00006 0.00000 0.00058 0.00058 -0.11758 D9 -0.00807 -0.00004 0.00000 0.00046 0.00046 -0.00761 D10 -3.13916 -0.00004 0.00000 0.00027 0.00027 -3.13889 D11 -3.13125 0.00005 0.00000 -0.00065 -0.00065 -3.13190 D12 0.02084 0.00005 0.00000 -0.00084 -0.00084 0.02000 D13 0.50852 -0.00007 0.00000 0.00315 0.00315 0.51168 D14 -2.92691 -0.00003 0.00000 0.00121 0.00121 -2.92569 D15 -1.21433 -0.00051 0.00000 0.00184 0.00184 -1.21249 D16 -2.61937 -0.00001 0.00000 0.00173 0.00172 -2.61764 D17 0.22839 0.00003 0.00000 -0.00021 -0.00021 0.22817 D18 1.94097 -0.00045 0.00000 0.00041 0.00041 1.94138 D19 3.13388 0.00003 0.00000 -0.00043 -0.00043 3.13345 D20 -0.00533 0.00002 0.00000 -0.00068 -0.00068 -0.00601 D21 -0.02269 -0.00004 0.00000 0.00112 0.00112 -0.02156 D22 3.12128 -0.00004 0.00000 0.00087 0.00087 3.12216 D23 -0.52804 0.00011 0.00000 -0.00390 -0.00390 -0.53194 D24 2.77305 0.00006 0.00000 -0.00166 -0.00166 2.77139 D25 2.91879 0.00003 0.00000 -0.00202 -0.00202 2.91678 D26 -0.06331 -0.00002 0.00000 0.00023 0.00023 -0.06308 D27 1.16990 0.00027 0.00000 -0.00101 -0.00101 1.16889 D28 -1.81220 0.00022 0.00000 0.00123 0.00123 -1.81097 D29 0.98496 -0.00033 0.00000 -0.00970 -0.00970 0.97526 D30 -1.11350 -0.00030 0.00000 -0.00917 -0.00917 -1.12266 D31 3.04013 -0.00021 0.00000 -0.00881 -0.00881 3.03132 D32 0.02237 -0.00003 0.00000 0.00004 0.00004 0.02241 D33 -2.99317 0.00000 0.00000 0.00180 0.00180 -2.99137 D34 3.00551 0.00001 0.00000 -0.00233 -0.00234 3.00318 D35 -0.01003 0.00004 0.00000 -0.00057 -0.00058 -0.01060 D36 0.48731 -0.00012 0.00000 0.00455 0.00455 0.49187 D37 -3.04090 0.00004 0.00000 -0.00008 -0.00008 -3.04097 D38 -2.78183 -0.00015 0.00000 0.00284 0.00284 -2.77899 D39 -0.02685 0.00001 0.00000 -0.00180 -0.00179 -0.02865 D40 -1.84806 -0.00031 0.00000 0.00287 0.00287 -1.84519 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000252 0.000300 YES Maximum Displacement 0.021528 0.001800 NO RMS Displacement 0.004123 0.001200 NO Predicted change in Energy= 5.845823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730553 -0.836182 0.684194 2 6 0 1.413749 -0.082370 -0.400312 3 6 0 0.981690 1.332646 -0.556338 4 6 0 0.521598 2.036773 0.553905 5 6 0 -0.128403 1.311662 1.573622 6 6 0 -0.265864 -0.063931 1.458452 7 1 0 1.300325 1.855125 -1.460424 8 1 0 0.523939 3.121119 0.567117 9 1 0 -0.621343 1.851280 2.382841 10 1 0 -0.846776 -0.624440 2.191540 11 6 0 2.364450 -0.598720 -1.190934 12 6 0 0.996432 -2.119339 0.970730 13 1 0 1.721479 -2.714499 0.436284 14 1 0 0.498022 -2.666845 1.757047 15 1 0 2.849445 -0.043778 -1.981231 16 1 0 2.723824 -1.615160 -1.104446 17 16 0 -1.627197 -0.026651 -0.427110 18 8 0 -0.753493 0.854535 -1.217947 19 8 0 -1.975363 -1.397795 -0.608986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486991 0.000000 3 C 2.511136 1.487713 0.000000 4 C 2.883489 2.489424 1.392881 0.000000 5 C 2.478330 2.866701 2.401973 1.410003 0.000000 6 C 1.479423 2.505283 2.750672 2.418937 1.387233 7 H 3.488145 2.211467 1.091735 2.167241 3.397359 8 H 3.964420 3.462661 2.161093 1.084429 2.170883 9 H 3.454776 3.953042 3.387841 2.164654 1.090419 10 H 2.192006 3.481596 3.837226 3.411209 2.155545 11 C 2.498422 1.339975 2.458641 3.658742 4.184095 12 C 1.341375 2.490613 3.774699 4.203865 3.660670 13 H 2.138099 2.778973 4.232253 4.901850 4.574448 14 H 2.134575 3.488878 4.645601 4.855114 4.031696 15 H 3.496012 2.135888 2.722750 4.021750 4.831332 16 H 2.789116 2.135777 3.467710 4.575646 4.886055 17 S 2.729344 3.041575 2.944602 3.136467 2.835558 18 O 2.946024 2.498651 1.917597 2.482540 2.896991 19 O 3.051180 3.641424 4.025201 4.402656 3.939060 6 7 8 9 10 6 C 0.000000 7 H 3.828258 0.000000 8 H 3.400413 2.513254 0.000000 9 H 2.156129 4.296918 2.494196 0.000000 10 H 1.090434 4.908678 4.306602 2.493312 0.000000 11 C 3.771445 2.688186 4.507265 5.262065 4.664093 12 C 2.460888 4.668964 5.277173 4.514097 2.668804 13 H 3.466968 4.965514 5.958662 5.488555 3.747693 14 H 2.729073 5.607497 5.909072 4.696600 2.483683 15 H 4.640794 2.505362 4.681734 5.889205 5.604572 16 H 4.232374 3.767750 5.483243 5.947059 4.959257 17 S 2.325933 3.630317 3.940092 3.526215 2.797094 18 O 2.871320 2.297421 3.155264 3.738534 3.717616 19 O 2.995978 4.694312 5.296255 4.619620 3.116846 11 12 13 14 15 11 C 0.000000 12 C 2.975995 0.000000 13 H 2.745500 1.079602 0.000000 14 H 4.056019 1.080033 1.800982 0.000000 15 H 1.080625 4.056560 3.774842 5.136574 0.000000 16 H 1.081563 2.746713 2.141749 3.774703 1.803822 17 S 4.104136 3.635482 4.379909 4.032086 4.738766 18 O 3.440095 4.086131 4.647576 4.776714 3.790875 19 O 4.450973 3.442047 4.061149 3.650511 5.195689 16 17 18 19 16 H 0.000000 17 S 4.681188 0.000000 18 O 4.266615 1.471485 0.000000 19 O 4.730230 1.426301 2.633778 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776080 0.799933 0.682743 2 6 0 -1.418964 -0.003131 -0.391004 3 6 0 -0.903551 -1.390978 -0.537694 4 6 0 -0.395597 -2.056334 0.575591 5 6 0 0.215503 -1.284487 1.585006 6 6 0 0.269381 0.095802 1.457278 7 1 0 -1.195402 -1.939644 -1.435286 8 1 0 -0.332691 -3.138704 0.598042 9 1 0 0.744626 -1.786334 2.395678 10 1 0 0.819763 0.696660 2.181913 11 6 0 -2.403508 0.448171 -1.180013 12 6 0 -1.116942 2.067300 0.960014 13 1 0 -1.879507 2.613087 0.425082 14 1 0 -0.647824 2.650697 1.738504 15 1 0 -2.858811 -0.141879 -1.962502 16 1 0 -2.822814 1.441924 -1.099923 17 16 0 1.619630 0.123611 -0.436400 18 8 0 0.795930 -0.815426 -1.214217 19 8 0 1.883712 1.511520 -0.632114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2950775 1.1017945 0.9366320 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5536790580 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001743 0.000009 -0.000289 Ang= -0.20 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) = 0.953568388962E-02 A.U. after 15 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023081 -0.000007045 0.000003126 2 6 -0.000013638 0.000015636 0.000017941 3 6 0.000000007 0.000009462 -0.000040483 4 6 0.000006491 -0.000009058 0.000045990 5 6 -0.000002807 0.000048980 -0.000006178 6 6 -0.000000691 -0.000086073 -0.000034033 7 1 -0.000006914 -0.000004338 0.000004339 8 1 -0.000009090 0.000003409 -0.000004191 9 1 -0.000005823 0.000002343 -0.000003802 10 1 -0.000001747 0.000001877 0.000001527 11 6 -0.000001816 -0.000002259 -0.000002177 12 6 -0.000003994 -0.000003915 -0.000005006 13 1 -0.000000988 -0.000000651 -0.000000318 14 1 0.000001253 0.000000070 0.000000164 15 1 0.000000378 0.000000337 -0.000000607 16 1 0.000000076 -0.000001099 -0.000000143 17 16 -0.000105713 0.000037926 0.000017291 18 8 0.000076884 -0.000010958 -0.000034782 19 8 0.000045051 0.000005355 0.000041342 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105713 RMS 0.000026682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116337 RMS 0.000028706 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06704 0.00171 0.01002 0.01087 0.01340 Eigenvalues --- 0.01685 0.01816 0.01929 0.01986 0.02132 Eigenvalues --- 0.02396 0.02890 0.03950 0.04281 0.04453 Eigenvalues --- 0.04578 0.06679 0.07841 0.08118 0.08538 Eigenvalues --- 0.08595 0.10190 0.10442 0.10682 0.10803 Eigenvalues --- 0.10912 0.13739 0.14604 0.14870 0.15709 Eigenvalues --- 0.17942 0.19538 0.26020 0.26389 0.26847 Eigenvalues --- 0.26902 0.27274 0.27932 0.28002 0.28063 Eigenvalues --- 0.31016 0.36926 0.37404 0.39256 0.45776 Eigenvalues --- 0.50317 0.57390 0.61082 0.72670 0.75616 Eigenvalues --- 0.77252 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R18 1 -0.76036 -0.20352 0.19452 -0.18800 0.18140 D38 D7 D13 D24 R9 1 0.16677 -0.16449 0.16434 -0.14664 -0.14145 RFO step: Lambda0=5.363674066D-08 Lambda=-7.48620303D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114798 RMS(Int)= 0.00000108 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81001 -0.00002 0.00000 -0.00004 -0.00004 2.80997 R2 2.79570 -0.00002 0.00000 -0.00004 -0.00004 2.79567 R3 2.53483 0.00000 0.00000 0.00000 0.00000 2.53483 R4 2.81137 0.00001 0.00000 -0.00004 -0.00004 2.81133 R5 2.53219 0.00000 0.00000 0.00002 0.00002 2.53220 R6 2.63216 0.00002 0.00000 -0.00009 -0.00009 2.63208 R7 2.06308 -0.00001 0.00000 -0.00004 -0.00004 2.06303 R8 3.62373 -0.00003 0.00000 0.00059 0.00059 3.62432 R9 2.66452 0.00001 0.00000 0.00010 0.00010 2.66462 R10 2.04927 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.62149 0.00007 0.00000 -0.00003 -0.00003 2.62146 R12 2.06059 0.00000 0.00000 0.00001 0.00001 2.06060 R13 2.06062 0.00000 0.00000 0.00001 0.00001 2.06063 R14 2.04208 0.00000 0.00000 -0.00001 -0.00001 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78070 0.00004 0.00000 -0.00003 -0.00003 2.78068 R19 2.69532 -0.00002 0.00000 0.00000 0.00000 2.69532 A1 2.01144 -0.00002 0.00000 -0.00003 -0.00003 2.01141 A2 2.15275 0.00001 0.00000 0.00002 0.00002 2.15278 A3 2.11887 0.00001 0.00000 0.00001 0.00001 2.11888 A4 2.01000 0.00004 0.00000 0.00009 0.00009 2.01009 A5 2.16633 -0.00002 0.00000 -0.00004 -0.00004 2.16630 A6 2.10678 -0.00002 0.00000 -0.00005 -0.00005 2.10673 A7 2.08650 0.00000 0.00000 -0.00009 -0.00009 2.08642 A8 2.04573 -0.00003 0.00000 0.00004 0.00004 2.04577 A9 1.63267 0.00003 0.00000 -0.00019 -0.00019 1.63247 A10 2.11129 0.00003 0.00000 0.00015 0.00015 2.11144 A11 1.67313 -0.00005 0.00000 0.00026 0.00026 1.67339 A12 1.66865 0.00002 0.00000 -0.00041 -0.00041 1.66825 A13 2.05868 -0.00003 0.00000 0.00001 0.00001 2.05869 A14 2.11120 0.00001 0.00000 0.00000 0.00000 2.11119 A15 2.10181 0.00001 0.00000 -0.00007 -0.00007 2.10174 A16 2.08931 0.00001 0.00000 0.00002 0.00002 2.08932 A17 2.08358 -0.00001 0.00000 -0.00006 -0.00006 2.08352 A18 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A19 2.08785 0.00000 0.00000 0.00013 0.00013 2.08798 A20 2.02899 0.00000 0.00000 0.00001 0.00001 2.02900 A21 2.10213 0.00000 0.00000 0.00003 0.00003 2.10216 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15562 A23 2.15400 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15882 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 -0.00001 -0.00001 2.15193 A27 1.97238 0.00000 0.00000 0.00001 0.00001 1.97239 A28 2.28113 0.00002 0.00000 0.00000 0.00000 2.28114 A29 2.09573 -0.00009 0.00000 0.00027 0.00027 2.09600 D1 -0.01230 0.00002 0.00000 -0.00079 -0.00079 -0.01309 D2 3.11655 0.00002 0.00000 -0.00077 -0.00077 3.11578 D3 -3.13756 0.00000 0.00000 -0.00098 -0.00098 -3.13854 D4 -0.00872 0.00001 0.00000 -0.00095 -0.00095 -0.00967 D5 -0.47693 -0.00001 0.00000 0.00075 0.00075 -0.47618 D6 3.03999 -0.00001 0.00000 0.00029 0.00029 3.04028 D7 2.64868 0.00001 0.00000 0.00094 0.00094 2.64962 D8 -0.11758 0.00001 0.00000 0.00047 0.00047 -0.11711 D9 -0.00761 0.00001 0.00000 0.00006 0.00006 -0.00755 D10 -3.13889 0.00001 0.00000 0.00010 0.00010 -3.13879 D11 -3.13190 -0.00001 0.00000 -0.00014 -0.00014 -3.13204 D12 0.02000 -0.00001 0.00000 -0.00010 -0.00010 0.01991 D13 0.51168 0.00000 0.00000 0.00048 0.00048 0.51216 D14 -2.92569 0.00002 0.00000 0.00086 0.00086 -2.92483 D15 -1.21249 0.00005 0.00000 0.00030 0.00030 -1.21219 D16 -2.61764 -0.00001 0.00000 0.00045 0.00045 -2.61719 D17 0.22817 0.00001 0.00000 0.00084 0.00084 0.22901 D18 1.94138 0.00004 0.00000 0.00028 0.00028 1.94165 D19 3.13345 0.00000 0.00000 -0.00005 -0.00005 3.13339 D20 -0.00601 0.00000 0.00000 -0.00009 -0.00009 -0.00610 D21 -0.02156 0.00000 0.00000 -0.00002 -0.00002 -0.02159 D22 3.12216 0.00000 0.00000 -0.00006 -0.00006 3.12210 D23 -0.53194 0.00000 0.00000 -0.00004 -0.00004 -0.53198 D24 2.77139 0.00001 0.00000 0.00040 0.00040 2.77179 D25 2.91678 0.00000 0.00000 -0.00042 -0.00042 2.91636 D26 -0.06308 0.00001 0.00000 0.00002 0.00002 -0.06306 D27 1.16889 0.00000 0.00000 -0.00013 -0.00013 1.16876 D28 -1.81097 0.00001 0.00000 0.00031 0.00031 -1.81066 D29 0.97526 0.00009 0.00000 0.00234 0.00234 0.97761 D30 -1.12266 0.00010 0.00000 0.00243 0.00243 -1.12023 D31 3.03132 0.00007 0.00000 0.00231 0.00231 3.03363 D32 0.02241 0.00002 0.00000 0.00001 0.00001 0.02241 D33 -2.99137 0.00001 0.00000 0.00020 0.00020 -2.99117 D34 3.00318 0.00001 0.00000 -0.00043 -0.00043 3.00275 D35 -0.01060 0.00000 0.00000 -0.00024 -0.00024 -0.01084 D36 0.49187 0.00000 0.00000 -0.00034 -0.00034 0.49153 D37 -3.04097 0.00000 0.00000 0.00015 0.00015 -3.04083 D38 -2.77899 0.00000 0.00000 -0.00054 -0.00054 -2.77953 D39 -0.02865 0.00000 0.00000 -0.00005 -0.00005 -0.02870 D40 -1.84519 0.00012 0.00000 0.00116 0.00116 -1.84403 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.007204 0.001800 NO RMS Displacement 0.001148 0.001200 YES Predicted change in Energy=-3.474918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730676 -0.836311 0.683920 2 6 0 1.414163 -0.082272 -0.400217 3 6 0 0.981816 1.332603 -0.556530 4 6 0 0.521532 2.036712 0.553586 5 6 0 -0.128410 1.311540 1.573371 6 6 0 -0.265594 -0.064075 1.458345 7 1 0 1.300062 1.854894 -1.460833 8 1 0 0.523278 3.121069 0.566542 9 1 0 -0.621646 1.851200 2.382387 10 1 0 -0.846553 -0.624630 2.191370 11 6 0 2.365403 -0.598361 -1.190375 12 6 0 0.996026 -2.119708 0.969880 13 1 0 1.720869 -2.714910 0.435206 14 1 0 0.497312 -2.667382 1.755890 15 1 0 2.850603 -0.043303 -1.980460 16 1 0 2.725066 -1.614676 -1.103660 17 16 0 -1.628263 -0.025409 -0.426684 18 8 0 -0.753295 0.853562 -1.218559 19 8 0 -1.975978 -1.397115 -0.605174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486971 0.000000 3 C 2.511170 1.487692 0.000000 4 C 2.883572 2.489301 1.392835 0.000000 5 C 2.478390 2.866581 2.401983 1.410056 0.000000 6 C 1.479404 2.505228 2.750720 2.418979 1.387216 7 H 3.488088 2.211456 1.091711 2.167268 3.397375 8 H 3.964550 3.462614 2.161056 1.084437 2.170898 9 H 3.454893 3.952938 3.387812 2.164667 1.090424 10 H 2.192000 3.481567 3.837271 3.411265 2.155553 11 C 2.498386 1.339983 2.458596 3.658533 4.183911 12 C 1.341376 2.490612 3.774729 4.204077 3.660877 13 H 2.138100 2.778990 4.232269 4.902074 4.574664 14 H 2.134572 3.488870 4.645634 4.855370 4.031955 15 H 3.495980 2.135895 2.722693 4.021495 4.831131 16 H 2.789066 2.135781 3.467668 4.575441 4.885853 17 S 2.730494 3.043072 2.945092 3.136063 2.834998 18 O 2.945721 2.498668 1.917908 2.483048 2.897430 19 O 3.049958 3.641960 4.025205 4.401301 3.936544 6 7 8 9 10 6 C 0.000000 7 H 3.828227 0.000000 8 H 3.400408 2.513333 0.000000 9 H 2.156132 4.296897 2.494136 0.000000 10 H 1.090441 4.908623 4.306596 2.493352 0.000000 11 C 3.771382 2.688226 4.507144 5.261886 4.664070 12 C 2.460876 4.668861 5.277491 4.514438 2.668781 13 H 3.466955 4.965395 5.959037 5.488921 3.747671 14 H 2.729060 5.607379 5.909433 4.697037 2.483637 15 H 4.640743 2.505462 4.681550 5.888981 5.604558 16 H 4.232290 3.767775 5.483131 5.946874 4.959221 17 S 2.326305 3.630440 3.939030 3.525028 2.797203 18 O 2.871537 2.297311 3.155601 3.738908 3.717710 19 O 2.993412 4.694695 5.294638 4.616415 3.113357 11 12 13 14 15 11 C 0.000000 12 C 2.975969 0.000000 13 H 2.745490 1.079601 0.000000 14 H 4.055995 1.080035 1.800988 0.000000 15 H 1.080622 4.056528 3.774815 5.136544 0.000000 16 H 1.081561 2.746671 2.141737 3.774667 1.803816 17 S 4.106198 3.636395 4.380977 4.032583 4.740757 18 O 3.440225 4.085305 4.646549 4.775816 3.791166 19 O 4.452871 3.440312 4.060253 3.647652 5.198087 16 17 18 19 16 H 0.000000 17 S 4.683539 0.000000 18 O 4.266661 1.471470 0.000000 19 O 4.732403 1.426303 2.633770 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776191 0.800662 0.681873 2 6 0 -1.419860 -0.004377 -0.389894 3 6 0 -0.903542 -1.391976 -0.535541 4 6 0 -0.394050 -2.055589 0.578022 5 6 0 0.217461 -1.282050 1.585965 6 6 0 0.270195 0.098109 1.456555 7 1 0 -1.195514 -1.941750 -1.432388 8 1 0 -0.329939 -3.137873 0.601552 9 1 0 0.747875 -1.782588 2.396610 10 1 0 0.820934 0.700250 2.179863 11 6 0 -2.405869 0.445080 -1.178139 12 6 0 -1.116990 2.068465 0.957230 13 1 0 -1.880128 2.613197 0.422043 14 1 0 -0.647210 2.653306 1.734240 15 1 0 -2.861740 -0.146353 -1.959248 16 1 0 -2.825928 1.438568 -1.098728 17 16 0 1.620170 0.122915 -0.437817 18 8 0 0.794892 -0.815450 -1.214742 19 8 0 1.882859 1.511282 -0.632171 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955742 1.1016031 0.9363881 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5556504743 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000571 -0.000326 -0.000206 Ang= 0.08 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) = 0.953543732163E-02 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003971 0.000006539 -0.000002645 2 6 -0.000004028 -0.000003482 -0.000006918 3 6 0.000025706 -0.000006435 0.000002291 4 6 -0.000020596 -0.000000629 0.000009547 5 6 0.000005115 0.000018651 -0.000004983 6 6 0.000000669 0.000001740 0.000012065 7 1 0.000003687 0.000005313 0.000002897 8 1 0.000001228 0.000000154 0.000002776 9 1 0.000000701 0.000000805 0.000000605 10 1 0.000001310 -0.000001293 0.000001213 11 6 -0.000000966 -0.000000595 -0.000000581 12 6 -0.000001584 -0.000000558 -0.000000846 13 1 0.000000028 -0.000000105 -0.000000107 14 1 -0.000000707 -0.000000148 -0.000000260 15 1 -0.000000239 -0.000000189 -0.000000125 16 1 -0.000000154 0.000000005 -0.000000259 17 16 0.000027537 -0.000023351 0.000032227 18 8 -0.000012170 0.000010361 -0.000029574 19 8 -0.000021568 -0.000006783 -0.000017321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032227 RMS 0.000010486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050573 RMS 0.000009763 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06393 -0.00150 0.00898 0.01077 0.01306 Eigenvalues --- 0.01679 0.01809 0.01925 0.01986 0.02134 Eigenvalues --- 0.02450 0.02888 0.04070 0.04414 0.04567 Eigenvalues --- 0.05016 0.06684 0.07842 0.08332 0.08540 Eigenvalues --- 0.08595 0.10201 0.10443 0.10683 0.10804 Eigenvalues --- 0.10912 0.13743 0.14621 0.14871 0.15717 Eigenvalues --- 0.17943 0.19974 0.26023 0.26392 0.26847 Eigenvalues --- 0.26902 0.27274 0.27932 0.28010 0.28066 Eigenvalues --- 0.31241 0.36948 0.37403 0.39274 0.45782 Eigenvalues --- 0.50313 0.57404 0.61180 0.72643 0.75615 Eigenvalues --- 0.77250 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R18 1 -0.76681 -0.20164 0.19248 -0.18701 0.17720 D7 D13 D38 D24 R9 1 -0.16420 0.16316 0.16297 -0.14309 -0.13914 RFO step: Lambda0=3.144958224D-09 Lambda=-1.49857357D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15239635 RMS(Int)= 0.00907639 Iteration 2 RMS(Cart)= 0.01654657 RMS(Int)= 0.00116955 Iteration 3 RMS(Cart)= 0.00014909 RMS(Int)= 0.00116678 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00116678 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00001 0.00000 0.00180 0.00056 2.81052 R2 2.79567 0.00001 0.00000 0.00234 0.00200 2.79767 R3 2.53483 0.00000 0.00000 0.00080 0.00080 2.53563 R4 2.81133 -0.00001 0.00000 0.00091 0.00020 2.81153 R5 2.53220 0.00000 0.00000 -0.00175 -0.00175 2.53045 R6 2.63208 0.00002 0.00000 0.00444 0.00483 2.63691 R7 2.06303 0.00000 0.00000 -0.00015 -0.00015 2.06288 R8 3.62432 0.00002 0.00000 -0.03503 -0.03503 3.58930 R9 2.66462 -0.00002 0.00000 -0.00636 -0.00511 2.65951 R10 2.04929 0.00000 0.00000 -0.00012 -0.00012 2.04917 R11 2.62146 0.00000 0.00000 0.00230 0.00310 2.62455 R12 2.06060 0.00000 0.00000 0.00033 0.00033 2.06093 R13 2.06063 0.00000 0.00000 0.00039 0.00039 2.06102 R14 2.04208 0.00000 0.00000 -0.00027 -0.00027 2.04181 R15 2.04385 0.00000 0.00000 -0.00061 -0.00061 2.04324 R16 2.04015 0.00000 0.00000 0.00024 0.00024 2.04039 R17 2.04097 0.00000 0.00000 0.00063 0.00063 2.04160 R18 2.78068 0.00002 0.00000 0.00495 0.00495 2.78563 R19 2.69532 0.00001 0.00000 -0.00071 -0.00071 2.69461 A1 2.01141 0.00001 0.00000 0.00284 -0.00241 2.00901 A2 2.15278 0.00000 0.00000 -0.00417 -0.00168 2.15110 A3 2.11888 -0.00001 0.00000 0.00168 0.00417 2.12305 A4 2.01009 -0.00001 0.00000 -0.00635 -0.01200 1.99809 A5 2.16630 0.00001 0.00000 0.00418 0.00668 2.17297 A6 2.10673 0.00001 0.00000 0.00175 0.00426 2.11099 A7 2.08642 0.00000 0.00000 -0.02161 -0.02441 2.06200 A8 2.04577 0.00001 0.00000 0.01512 0.01620 2.06197 A9 1.63247 -0.00002 0.00000 0.00888 0.00936 1.64183 A10 2.11144 -0.00001 0.00000 -0.00301 -0.00184 2.10959 A11 1.67339 0.00002 0.00000 0.04517 0.04550 1.71889 A12 1.66825 0.00000 0.00000 -0.02310 -0.02326 1.64499 A13 2.05869 0.00001 0.00000 0.00024 -0.00112 2.05756 A14 2.11119 0.00000 0.00000 -0.00006 0.00061 2.11180 A15 2.10174 -0.00001 0.00000 0.00007 0.00079 2.10253 A16 2.08932 -0.00001 0.00000 0.00042 -0.00054 2.08878 A17 2.08352 0.00000 0.00000 0.00178 0.00231 2.08583 A18 2.10314 0.00000 0.00000 -0.00236 -0.00189 2.10125 A19 2.08798 0.00000 0.00000 0.01438 0.01166 2.09964 A20 2.02900 0.00000 0.00000 -0.00349 -0.00218 2.02682 A21 2.10216 0.00000 0.00000 -0.00365 -0.00248 2.09968 A22 2.15562 0.00000 0.00000 -0.00016 -0.00016 2.15545 A23 2.15400 0.00000 0.00000 0.00063 0.00063 2.15463 A24 1.97357 0.00000 0.00000 -0.00046 -0.00046 1.97311 A25 2.15883 0.00000 0.00000 0.00002 0.00001 2.15884 A26 2.15193 0.00000 0.00000 0.00037 0.00037 2.15230 A27 1.97239 0.00000 0.00000 -0.00041 -0.00042 1.97197 A28 2.28114 -0.00001 0.00000 0.00734 0.00734 2.28848 A29 2.09600 0.00000 0.00000 0.00310 0.00310 2.09910 D1 -0.01309 -0.00001 0.00000 -0.20655 -0.20623 -0.21932 D2 3.11578 -0.00001 0.00000 -0.24460 -0.24448 2.87130 D3 -3.13854 0.00000 0.00000 -0.23099 -0.23073 2.91392 D4 -0.00967 0.00000 0.00000 -0.26904 -0.26898 -0.27865 D5 -0.47618 0.00001 0.00000 0.14530 0.14541 -0.33076 D6 3.04028 0.00000 0.00000 0.12597 0.12581 -3.11710 D7 2.64962 0.00000 0.00000 0.16916 0.16942 2.81904 D8 -0.11711 0.00000 0.00000 0.14983 0.14982 0.03271 D9 -0.00755 0.00000 0.00000 0.00167 0.00171 -0.00584 D10 -3.13879 0.00000 0.00000 0.00521 0.00525 -3.13354 D11 -3.13204 0.00000 0.00000 -0.02424 -0.02428 3.12686 D12 0.01991 0.00000 0.00000 -0.02070 -0.02074 -0.00084 D13 0.51216 0.00000 0.00000 0.16058 0.16006 0.67222 D14 -2.92483 0.00000 0.00000 0.12570 0.12550 -2.79933 D15 -1.21219 -0.00001 0.00000 0.10628 0.10630 -1.10589 D16 -2.61719 0.00000 0.00000 0.19720 0.19679 -2.42039 D17 0.22901 0.00000 0.00000 0.16232 0.16224 0.39125 D18 1.94165 -0.00001 0.00000 0.14290 0.14303 2.08468 D19 3.13339 0.00000 0.00000 0.00520 0.00550 3.13890 D20 -0.00610 0.00000 0.00000 0.00265 0.00295 -0.00316 D21 -0.02159 0.00000 0.00000 -0.03491 -0.03521 -0.05679 D22 3.12210 0.00000 0.00000 -0.03746 -0.03776 3.08434 D23 -0.53198 0.00001 0.00000 -0.03461 -0.03366 -0.56564 D24 2.77179 0.00000 0.00000 -0.03632 -0.03566 2.73613 D25 2.91636 0.00000 0.00000 -0.00133 -0.00108 2.91528 D26 -0.06306 0.00000 0.00000 -0.00304 -0.00308 -0.06614 D27 1.16876 -0.00001 0.00000 -0.00169 -0.00171 1.16706 D28 -1.81066 -0.00001 0.00000 -0.00341 -0.00371 -1.81437 D29 0.97761 -0.00002 0.00000 0.11096 0.11001 1.08762 D30 -1.12023 -0.00003 0.00000 0.12556 0.12642 -0.99381 D31 3.03363 -0.00002 0.00000 0.12473 0.12481 -3.12474 D32 0.02241 -0.00001 0.00000 -0.03562 -0.03562 -0.01321 D33 -2.99117 -0.00001 0.00000 -0.03405 -0.03438 -3.02555 D34 3.00275 0.00000 0.00000 -0.03393 -0.03365 2.96910 D35 -0.01084 0.00000 0.00000 -0.03235 -0.03241 -0.04324 D36 0.49153 0.00000 0.00000 -0.01766 -0.01835 0.47318 D37 -3.04083 0.00000 0.00000 0.00276 0.00232 -3.03851 D38 -2.77953 0.00000 0.00000 -0.01894 -0.01929 -2.79882 D39 -0.02870 0.00000 0.00000 0.00147 0.00138 -0.02732 D40 -1.84403 -0.00005 0.00000 -0.21775 -0.21775 -2.06179 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.456531 0.001800 NO RMS Displacement 0.162880 0.001200 NO Predicted change in Energy=-4.254262D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722535 -0.841577 0.648396 2 6 0 1.446238 -0.070589 -0.397447 3 6 0 0.922177 1.303293 -0.624056 4 6 0 0.501397 2.038455 0.484818 5 6 0 -0.062497 1.335124 1.565553 6 6 0 -0.196689 -0.045309 1.492645 7 1 0 1.168582 1.799730 -1.564531 8 1 0 0.468066 3.121948 0.456583 9 1 0 -0.499143 1.888756 2.397561 10 1 0 -0.718286 -0.589884 2.280606 11 6 0 2.521303 -0.515605 -1.060218 12 6 0 0.871127 -2.163672 0.822770 13 1 0 1.521460 -2.778181 0.218400 14 1 0 0.340586 -2.726041 1.577395 15 1 0 3.033427 0.057846 -1.819374 16 1 0 2.966652 -1.486109 -0.890343 17 16 0 -1.654291 -0.065269 -0.320690 18 8 0 -0.777103 0.702286 -1.223102 19 8 0 -2.168473 -1.391773 -0.416964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487265 0.000000 3 C 2.501891 1.487798 0.000000 4 C 2.893138 2.473698 1.395393 0.000000 5 C 2.489072 2.847047 2.401038 1.407352 0.000000 6 C 1.480464 2.504455 2.747910 2.417666 1.388855 7 H 3.474551 2.221997 1.091631 2.168399 3.395414 8 H 3.976315 3.446517 2.163678 1.084373 2.168883 9 H 3.465083 3.928818 3.390146 2.163810 1.090599 10 H 2.191671 3.482355 3.835662 3.408907 2.155694 11 C 2.502236 1.339055 2.460859 3.604217 4.122607 12 C 1.341797 2.490116 3.757094 4.231877 3.696613 13 H 2.138601 2.777766 4.210380 4.930668 4.609015 14 H 2.135445 3.489111 4.628193 4.890808 4.081136 15 H 3.498438 2.134839 2.727141 3.955160 4.761713 16 H 2.796283 2.135018 3.468652 4.515651 4.813161 17 S 2.681619 3.101484 2.933117 3.117930 2.837749 18 O 2.852181 2.494452 1.899373 2.517321 2.947497 19 O 3.129798 3.848642 4.105896 4.439356 3.975106 6 7 8 9 10 6 C 0.000000 7 H 3.822886 0.000000 8 H 3.398064 2.514733 0.000000 9 H 2.156608 4.299698 2.494725 0.000000 10 H 1.090646 4.904651 4.302580 2.491056 0.000000 11 C 3.758426 2.728546 4.443901 5.182691 4.654198 12 C 2.465041 4.636403 5.313599 4.558484 2.669892 13 H 3.470494 4.925509 5.998158 5.532801 3.749373 14 H 2.735356 5.571344 5.955791 4.761740 2.485735 15 H 4.627500 2.564518 4.598889 5.797743 5.595064 16 H 4.214411 3.805828 5.412146 5.849082 4.943369 17 S 2.326625 3.604715 3.907289 3.541394 2.813906 18 O 2.875945 2.259789 3.197898 3.820233 3.734854 19 O 3.057368 4.757997 5.299821 4.633582 3.165904 11 12 13 14 15 11 C 0.000000 12 C 2.997474 0.000000 13 H 2.784565 1.079730 0.000000 14 H 4.074133 1.080367 1.801125 0.000000 15 H 1.080479 4.073279 3.805472 5.151646 0.000000 16 H 1.081236 2.790174 2.233235 3.810956 1.803151 17 S 4.264421 3.476856 4.211402 3.829095 4.922997 18 O 3.519840 3.887926 4.413046 4.565681 3.910369 19 O 4.814088 3.372230 3.992671 3.471760 5.579239 16 17 18 19 16 H 0.000000 17 S 4.867895 0.000000 18 O 4.349196 1.474091 0.000000 19 O 5.157761 1.425926 2.640237 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604058 0.914543 0.651252 2 6 0 -1.467064 0.220864 -0.341718 3 6 0 -1.115146 -1.205875 -0.574342 4 6 0 -0.719572 -1.973389 0.521817 5 6 0 -0.020828 -1.328394 1.559303 6 6 0 0.264446 0.027017 1.457337 7 1 0 -1.467764 -1.680116 -1.492172 8 1 0 -0.810654 -3.053855 0.509059 9 1 0 0.395714 -1.920054 2.375292 10 1 0 0.887076 0.516277 2.207312 11 6 0 -2.519872 0.778935 -0.952636 12 6 0 -0.592243 2.246584 0.812330 13 1 0 -1.201295 2.925252 0.234158 14 1 0 0.039431 2.752180 1.528258 15 1 0 -3.134779 0.260190 -1.673903 16 1 0 -2.842479 1.795427 -0.774480 17 16 0 1.612425 -0.136643 -0.431936 18 8 0 0.605477 -0.808050 -1.273491 19 8 0 2.267270 1.121708 -0.576834 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544507 1.0747131 0.9053194 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.1333520644 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996092 -0.004015 -0.011914 0.087427 Ang= -10.13 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) = 0.105544430118E-01 A.U. after 17 cycles NFock= 16 Conv=0.98D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197505 -0.000384262 0.001202289 2 6 0.000535535 -0.000670632 0.000297248 3 6 0.000003939 0.000608692 -0.000604189 4 6 -0.000998321 0.000688279 -0.001691449 5 6 -0.000599765 -0.001959661 0.000704407 6 6 0.000290738 -0.000542102 -0.000783643 7 1 0.000887949 -0.000715225 -0.000100228 8 1 0.000217307 -0.000084160 -0.000045840 9 1 0.000014813 -0.000097221 -0.000054220 10 1 -0.000092783 0.000208145 -0.000295891 11 6 -0.000825944 -0.000481222 -0.000239879 12 6 0.000622708 0.000474462 0.000058814 13 1 0.000043659 0.000130769 0.000062329 14 1 0.000092299 0.000008875 0.000025985 15 1 0.000026539 0.000065271 0.000046376 16 1 -0.000139709 -0.000030551 0.000002482 17 16 -0.002319763 -0.000663207 -0.002851627 18 8 -0.000169298 0.002248560 0.002758623 19 8 0.002212595 0.001195189 0.001508413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851627 RMS 0.000951689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004251554 RMS 0.000892762 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06389 0.00209 0.01001 0.01098 0.01320 Eigenvalues --- 0.01679 0.01809 0.01925 0.01988 0.02131 Eigenvalues --- 0.02451 0.02888 0.04073 0.04414 0.04568 Eigenvalues --- 0.05041 0.06685 0.07829 0.08359 0.08541 Eigenvalues --- 0.08595 0.10203 0.10452 0.10683 0.10805 Eigenvalues --- 0.10919 0.13713 0.14604 0.14847 0.15673 Eigenvalues --- 0.17921 0.20103 0.26012 0.26397 0.26847 Eigenvalues --- 0.26902 0.27259 0.27932 0.28011 0.28068 Eigenvalues --- 0.31256 0.36947 0.37390 0.39216 0.45775 Eigenvalues --- 0.50312 0.57360 0.61211 0.72642 0.75604 Eigenvalues --- 0.77261 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R18 1 -0.76736 -0.19755 0.19400 -0.18556 0.17735 D13 D38 D7 D24 R9 1 0.16704 0.16429 -0.15959 -0.14167 -0.13961 RFO step: Lambda0=8.070998262D-06 Lambda=-1.56183034D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09591282 RMS(Int)= 0.00250133 Iteration 2 RMS(Cart)= 0.00367547 RMS(Int)= 0.00042119 Iteration 3 RMS(Cart)= 0.00000661 RMS(Int)= 0.00042117 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81052 -0.00039 0.00000 -0.00001 -0.00046 2.81006 R2 2.79767 -0.00107 0.00000 -0.00260 -0.00267 2.79500 R3 2.53563 -0.00050 0.00000 -0.00060 -0.00060 2.53503 R4 2.81153 0.00141 0.00000 0.00131 0.00100 2.81253 R5 2.53045 -0.00051 0.00000 0.00095 0.00095 2.53140 R6 2.63691 -0.00084 0.00000 -0.00397 -0.00387 2.63304 R7 2.06288 -0.00004 0.00000 -0.00011 -0.00011 2.06277 R8 3.58930 -0.00108 0.00000 0.02480 0.02480 3.61410 R9 2.65951 0.00190 0.00000 0.00459 0.00504 2.66455 R10 2.04917 -0.00009 0.00000 -0.00032 -0.00032 2.04885 R11 2.62455 -0.00025 0.00000 -0.00356 -0.00321 2.62134 R12 2.06093 -0.00010 0.00000 -0.00021 -0.00021 2.06072 R13 2.06102 -0.00027 0.00000 -0.00049 -0.00049 2.06053 R14 2.04181 0.00001 0.00000 0.00016 0.00016 2.04197 R15 2.04324 -0.00003 0.00000 0.00044 0.00044 2.04368 R16 2.04039 -0.00008 0.00000 -0.00021 -0.00021 2.04019 R17 2.04160 -0.00003 0.00000 -0.00041 -0.00041 2.04119 R18 2.78563 -0.00104 0.00000 -0.00442 -0.00442 2.78121 R19 2.69461 -0.00201 0.00000 -0.00073 -0.00073 2.69388 A1 2.00901 -0.00024 0.00000 0.00415 0.00235 2.01136 A2 2.15110 -0.00046 0.00000 -0.00144 -0.00056 2.15054 A3 2.12305 0.00070 0.00000 -0.00263 -0.00176 2.12129 A4 1.99809 0.00097 0.00000 0.01289 0.01083 2.00892 A5 2.17297 -0.00095 0.00000 -0.00718 -0.00624 2.16674 A6 2.11099 -0.00002 0.00000 -0.00486 -0.00391 2.10708 A7 2.06200 -0.00028 0.00000 0.01722 0.01613 2.07813 A8 2.06197 -0.00091 0.00000 -0.01468 -0.01432 2.04765 A9 1.64183 0.00219 0.00000 0.00460 0.00492 1.64675 A10 2.10959 0.00126 0.00000 0.00421 0.00471 2.11430 A11 1.71889 -0.00279 0.00000 -0.04350 -0.04336 1.67554 A12 1.64499 0.00042 0.00000 0.01857 0.01857 1.66356 A13 2.05756 -0.00090 0.00000 0.00083 0.00026 2.05782 A14 2.11180 0.00022 0.00000 0.00001 0.00029 2.11210 A15 2.10253 0.00071 0.00000 -0.00056 -0.00027 2.10227 A16 2.08878 0.00088 0.00000 0.00309 0.00275 2.09153 A17 2.08583 -0.00039 0.00000 -0.00317 -0.00299 2.08284 A18 2.10125 -0.00043 0.00000 0.00044 0.00060 2.10185 A19 2.09964 -0.00008 0.00000 -0.00364 -0.00447 2.09517 A20 2.02682 0.00017 0.00000 0.00099 0.00140 2.02822 A21 2.09968 -0.00014 0.00000 0.00028 0.00067 2.10035 A22 2.15545 0.00002 0.00000 0.00037 0.00037 2.15582 A23 2.15463 -0.00012 0.00000 -0.00079 -0.00079 2.15383 A24 1.97311 0.00010 0.00000 0.00043 0.00043 1.97353 A25 2.15884 -0.00013 0.00000 -0.00024 -0.00024 2.15860 A26 2.15230 0.00009 0.00000 -0.00015 -0.00015 2.15215 A27 1.97197 0.00004 0.00000 0.00042 0.00042 1.97239 A28 2.28848 0.00110 0.00000 -0.00109 -0.00109 2.28739 A29 2.09910 -0.00098 0.00000 0.00051 0.00051 2.09960 D1 -0.21932 0.00112 0.00000 0.12037 0.12042 -0.09890 D2 2.87130 0.00116 0.00000 0.13931 0.13930 3.01060 D3 2.91392 0.00084 0.00000 0.13162 0.13170 3.04561 D4 -0.27865 0.00088 0.00000 0.15055 0.15059 -0.12807 D5 -0.33076 -0.00056 0.00000 -0.07826 -0.07811 -0.40888 D6 -3.11710 -0.00039 0.00000 -0.07125 -0.07122 3.09487 D7 2.81904 -0.00028 0.00000 -0.08931 -0.08919 2.72985 D8 0.03271 -0.00011 0.00000 -0.08230 -0.08230 -0.04959 D9 -0.00584 0.00023 0.00000 0.00044 0.00044 -0.00540 D10 -3.13354 0.00008 0.00000 -0.00235 -0.00236 -3.13589 D11 3.12686 -0.00007 0.00000 0.01243 0.01243 3.13929 D12 -0.00084 -0.00022 0.00000 0.00964 0.00964 0.00880 D13 0.67222 -0.00073 0.00000 -0.09992 -0.10006 0.57216 D14 -2.79933 -0.00025 0.00000 -0.07740 -0.07747 -2.87680 D15 -1.10589 0.00130 0.00000 -0.05570 -0.05573 -1.16162 D16 -2.42039 -0.00074 0.00000 -0.11801 -0.11815 -2.53854 D17 0.39125 -0.00026 0.00000 -0.09550 -0.09556 0.29568 D18 2.08468 0.00129 0.00000 -0.07379 -0.07382 2.01086 D19 3.13890 0.00003 0.00000 -0.00159 -0.00145 3.13745 D20 -0.00316 0.00004 0.00000 0.00048 0.00062 -0.00253 D21 -0.05679 0.00010 0.00000 0.01898 0.01885 -0.03795 D22 3.08434 0.00011 0.00000 0.02106 0.02092 3.10526 D23 -0.56564 0.00030 0.00000 0.02657 0.02692 -0.53872 D24 2.73613 0.00006 0.00000 0.02464 0.02492 2.76104 D25 2.91528 0.00024 0.00000 0.00703 0.00705 2.92233 D26 -0.06614 0.00000 0.00000 0.00510 0.00505 -0.06109 D27 1.16706 0.00119 0.00000 0.01137 0.01128 1.17833 D28 -1.81437 0.00095 0.00000 0.00944 0.00927 -1.80509 D29 1.08762 0.00064 0.00000 -0.08775 -0.08822 0.99941 D30 -0.99381 0.00093 0.00000 -0.09917 -0.09881 -1.09261 D31 -3.12474 0.00005 0.00000 -0.09975 -0.09965 3.05879 D32 -0.01321 0.00069 0.00000 0.02098 0.02094 0.00773 D33 -3.02555 0.00018 0.00000 0.01774 0.01764 -3.00791 D34 2.96910 0.00089 0.00000 0.02295 0.02298 2.99208 D35 -0.04324 0.00037 0.00000 0.01971 0.01969 -0.02356 D36 0.47318 -0.00018 0.00000 0.00417 0.00398 0.47717 D37 -3.03851 -0.00029 0.00000 -0.00303 -0.00311 -3.04162 D38 -2.79882 0.00034 0.00000 0.00717 0.00705 -2.79177 D39 -0.02732 0.00023 0.00000 -0.00003 -0.00004 -0.02737 D40 -2.06179 0.00425 0.00000 0.18218 0.18218 -1.87961 Item Value Threshold Converged? Maximum Force 0.004252 0.000450 NO RMS Force 0.000893 0.000300 NO Maximum Displacement 0.265405 0.001800 NO RMS Displacement 0.096035 0.001200 NO Predicted change in Energy=-9.455392D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726818 -0.839251 0.670173 2 6 0 1.425895 -0.078048 -0.398985 3 6 0 0.958087 1.322419 -0.585972 4 6 0 0.508796 2.039560 0.520938 5 6 0 -0.105109 1.321453 1.567645 6 6 0 -0.235695 -0.056456 1.475401 7 1 0 1.252769 1.830454 -1.506077 8 1 0 0.493762 3.123646 0.515674 9 1 0 -0.577060 1.867428 2.385162 10 1 0 -0.790461 -0.609180 2.234135 11 6 0 2.432078 -0.567647 -1.135397 12 6 0 0.942425 -2.142195 0.905586 13 1 0 1.634512 -2.746494 0.338649 14 1 0 0.431766 -2.697778 1.678424 15 1 0 2.930638 -0.006515 -1.912690 16 1 0 2.827892 -1.566665 -1.013474 17 16 0 -1.646019 -0.034248 -0.381396 18 8 0 -0.775999 0.813811 -1.212005 19 8 0 -2.028027 -1.400863 -0.517786 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487022 0.000000 3 C 2.510817 1.488327 0.000000 4 C 2.890910 2.484269 1.393343 0.000000 5 C 2.483184 2.858358 2.401760 1.410019 0.000000 6 C 1.479051 2.504929 2.752394 2.420444 1.387154 7 H 3.484252 2.213144 1.091572 2.169334 3.398629 8 H 3.972750 3.457791 2.161861 1.084203 2.170988 9 H 3.459392 3.943118 3.388414 2.164266 1.090486 10 H 2.191129 3.482478 3.839466 3.411588 2.154358 11 C 2.498352 1.339557 2.459038 3.638679 4.160823 12 C 1.341480 2.489247 3.772074 4.221737 3.678656 13 H 2.138082 2.776370 4.227118 4.920039 4.591831 14 H 2.134889 3.488109 4.643973 4.877303 4.056443 15 H 3.495919 2.135573 2.723454 3.996784 4.805412 16 H 2.788962 2.135222 3.467814 4.553843 4.858590 17 S 2.717385 3.072276 2.943427 3.123798 2.830387 18 O 2.921244 2.510926 1.912499 2.481179 2.904177 19 O 3.052184 3.700476 4.042003 4.398969 3.931621 6 7 8 9 10 6 C 0.000000 7 H 3.829512 0.000000 8 H 3.400917 2.517124 0.000000 9 H 2.155348 4.300160 2.493939 0.000000 10 H 1.090388 4.910782 4.305383 2.490368 0.000000 11 C 3.767572 2.697973 4.484278 5.232479 4.662642 12 C 2.462309 4.657722 5.299284 4.535973 2.667971 13 H 3.467879 4.949464 5.982574 5.510675 3.747196 14 H 2.731905 5.596425 5.936734 4.728458 2.482921 15 H 4.637598 2.520919 4.651153 5.855522 5.604100 16 H 4.226203 3.776783 5.457607 5.910788 4.955423 17 S 2.331781 3.625603 3.918634 3.523193 2.811321 18 O 2.876011 2.288218 3.151588 3.753571 3.728403 19 O 2.998779 4.709751 5.281917 4.605881 3.119519 11 12 13 14 15 11 C 0.000000 12 C 2.977227 0.000000 13 H 2.748872 1.079621 0.000000 14 H 4.056636 1.080150 1.801102 0.000000 15 H 1.080563 4.056699 3.775706 5.136473 0.000000 16 H 1.081467 2.751184 2.155084 3.777188 1.803667 17 S 4.181376 3.577681 4.317016 3.956569 4.826118 18 O 3.493716 4.021833 4.570653 4.705798 3.860447 19 O 4.579107 3.376262 3.994796 3.543432 5.336508 16 17 18 19 16 H 0.000000 17 S 4.771132 0.000000 18 O 4.323668 1.471750 0.000000 19 O 4.883967 1.425542 2.637099 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708712 0.855593 0.666059 2 6 0 -1.446017 0.074173 -0.362045 3 6 0 -0.989226 -1.331815 -0.534257 4 6 0 -0.504934 -2.026596 0.572154 5 6 0 0.146353 -1.288415 1.581643 6 6 0 0.278074 0.086660 1.455103 7 1 0 -1.316523 -1.858477 -1.432607 8 1 0 -0.493499 -3.110592 0.589953 9 1 0 0.644022 -1.818415 2.394407 10 1 0 0.859974 0.653501 2.182446 11 6 0 -2.475037 0.551637 -1.074477 12 6 0 -0.912114 2.164150 0.880249 13 1 0 -1.621115 2.758732 0.324039 14 1 0 -0.373808 2.734325 1.623115 15 1 0 -3.001420 -0.024230 -1.822083 16 1 0 -2.863345 1.554587 -0.960985 17 16 0 1.624574 0.018841 -0.447405 18 8 0 0.724237 -0.843595 -1.229484 19 8 0 2.006038 1.380694 -0.626313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3159718 1.0966044 0.9233572 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4799524293 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998421 0.007391 0.003512 -0.055578 Ang= 6.44 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) = 0.964000549311E-02 A.U. after 17 cycles NFock= 16 Conv=0.53D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149417 0.000207151 -0.000086662 2 6 -0.000126295 0.000219782 0.000284518 3 6 -0.000037871 -0.000108540 0.000170945 4 6 0.000245874 -0.000116897 -0.000021934 5 6 0.000235765 -0.000113608 0.000286238 6 6 0.000095434 0.000290975 -0.000296976 7 1 0.000041273 -0.000017668 0.000037667 8 1 -0.000014349 0.000023149 -0.000021778 9 1 -0.000080326 0.000010861 -0.000020732 10 1 -0.000167290 -0.000046311 -0.000138394 11 6 -0.000194783 -0.000112936 -0.000405460 12 6 0.000288388 -0.000011345 0.000349391 13 1 -0.000000576 -0.000024330 0.000003169 14 1 -0.000018640 -0.000004749 -0.000005737 15 1 0.000011002 -0.000003834 0.000004571 16 1 0.000019625 0.000004378 -0.000015417 17 16 -0.000053006 0.000109551 -0.000434782 18 8 -0.000125861 -0.000105246 0.000359213 19 8 0.000031053 -0.000200382 -0.000047839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434782 RMS 0.000165104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955128 RMS 0.000174343 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05278 0.00193 0.01037 0.01135 0.01321 Eigenvalues --- 0.01677 0.01809 0.01925 0.01991 0.02134 Eigenvalues --- 0.02462 0.02889 0.04066 0.04413 0.04566 Eigenvalues --- 0.05040 0.06694 0.07841 0.08368 0.08541 Eigenvalues --- 0.08595 0.10204 0.10450 0.10683 0.10805 Eigenvalues --- 0.10917 0.13741 0.14640 0.14867 0.15727 Eigenvalues --- 0.17963 0.20254 0.26022 0.26399 0.26847 Eigenvalues --- 0.26902 0.27273 0.27933 0.28014 0.28070 Eigenvalues --- 0.31263 0.36979 0.37428 0.39295 0.45797 Eigenvalues --- 0.50314 0.57413 0.61301 0.72662 0.75614 Eigenvalues --- 0.77268 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R18 1 -0.77565 -0.20010 0.19462 -0.18548 0.17345 D13 D38 D7 D24 R9 1 0.16466 0.16228 -0.16142 -0.13976 -0.13763 RFO step: Lambda0=4.296466387D-07 Lambda=-2.35919247D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07315621 RMS(Int)= 0.00108493 Iteration 2 RMS(Cart)= 0.00190209 RMS(Int)= 0.00023190 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00023190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81006 -0.00005 0.00000 -0.00004 -0.00026 2.80980 R2 2.79500 -0.00011 0.00000 0.00055 0.00043 2.79543 R3 2.53503 0.00014 0.00000 0.00003 0.00003 2.53506 R4 2.81253 -0.00027 0.00000 -0.00180 -0.00187 2.81066 R5 2.53140 0.00015 0.00000 0.00106 0.00106 2.53246 R6 2.63304 -0.00011 0.00000 -0.00187 -0.00174 2.63130 R7 2.06277 -0.00003 0.00000 0.00022 0.00022 2.06300 R8 3.61410 0.00023 0.00000 0.01417 0.01417 3.62827 R9 2.66455 -0.00014 0.00000 0.00034 0.00056 2.66511 R10 2.04885 0.00002 0.00000 0.00065 0.00065 2.04949 R11 2.62134 -0.00025 0.00000 -0.00068 -0.00059 2.62075 R12 2.06072 0.00002 0.00000 -0.00013 -0.00013 2.06060 R13 2.06053 0.00001 0.00000 0.00021 0.00021 2.06075 R14 2.04197 0.00000 0.00000 0.00009 0.00009 2.04206 R15 2.04368 0.00000 0.00000 0.00008 0.00008 2.04376 R16 2.04019 0.00001 0.00000 -0.00006 -0.00006 2.04013 R17 2.04119 0.00001 0.00000 -0.00021 -0.00021 2.04097 R18 2.78121 -0.00021 0.00000 -0.00212 -0.00212 2.77908 R19 2.69388 0.00019 0.00000 0.00174 0.00174 2.69562 A1 2.01136 0.00000 0.00000 0.00088 -0.00023 2.01113 A2 2.15054 0.00013 0.00000 0.00272 0.00322 2.15376 A3 2.12129 -0.00012 0.00000 -0.00364 -0.00314 2.11815 A4 2.00892 -0.00010 0.00000 0.00130 0.00023 2.00915 A5 2.16674 0.00018 0.00000 0.00029 0.00075 2.16748 A6 2.10708 -0.00008 0.00000 -0.00105 -0.00060 2.10648 A7 2.07813 0.00004 0.00000 0.00843 0.00799 2.08613 A8 2.04765 0.00005 0.00000 -0.00076 -0.00059 2.04707 A9 1.64675 -0.00024 0.00000 -0.01911 -0.01912 1.62763 A10 2.11430 -0.00012 0.00000 -0.00362 -0.00346 2.11085 A11 1.67554 0.00047 0.00000 0.00463 0.00472 1.68025 A12 1.66356 -0.00017 0.00000 0.00107 0.00104 1.66460 A13 2.05782 0.00007 0.00000 0.00091 0.00070 2.05852 A14 2.11210 -0.00005 0.00000 -0.00111 -0.00102 2.11108 A15 2.10227 -0.00003 0.00000 -0.00071 -0.00060 2.10167 A16 2.09153 -0.00015 0.00000 -0.00336 -0.00362 2.08792 A17 2.08284 0.00007 0.00000 0.00092 0.00107 2.08391 A18 2.10185 0.00007 0.00000 0.00192 0.00204 2.10389 A19 2.09517 0.00007 0.00000 -0.00758 -0.00824 2.08693 A20 2.02822 -0.00005 0.00000 0.00075 0.00106 2.02929 A21 2.10035 -0.00003 0.00000 0.00202 0.00226 2.10261 A22 2.15582 -0.00001 0.00000 -0.00034 -0.00034 2.15548 A23 2.15383 0.00003 0.00000 0.00049 0.00049 2.15432 A24 1.97353 -0.00002 0.00000 -0.00015 -0.00015 1.97338 A25 2.15860 0.00003 0.00000 0.00047 0.00047 2.15907 A26 2.15215 -0.00002 0.00000 -0.00038 -0.00038 2.15177 A27 1.97239 -0.00001 0.00000 -0.00009 -0.00009 1.97231 A28 2.28739 -0.00019 0.00000 -0.00762 -0.00762 2.27977 A29 2.09960 0.00096 0.00000 -0.00089 -0.00089 2.09871 D1 -0.09890 0.00009 0.00000 0.09228 0.09227 -0.00663 D2 3.01060 0.00012 0.00000 0.11168 0.11169 3.12229 D3 3.04561 0.00015 0.00000 0.10791 0.10792 -3.12965 D4 -0.12807 0.00017 0.00000 0.12731 0.12734 -0.00073 D5 -0.40888 -0.00020 0.00000 -0.07632 -0.07632 -0.48519 D6 3.09487 -0.00016 0.00000 -0.06276 -0.06284 3.03203 D7 2.72985 -0.00025 0.00000 -0.09166 -0.09161 2.63824 D8 -0.04959 -0.00021 0.00000 -0.07809 -0.07812 -0.12771 D9 -0.00540 -0.00003 0.00000 -0.00372 -0.00372 -0.00912 D10 -3.13589 -0.00002 0.00000 -0.00390 -0.00390 -3.13979 D11 3.13929 0.00003 0.00000 0.01286 0.01286 -3.13104 D12 0.00880 0.00005 0.00000 0.01268 0.01267 0.02148 D13 0.57216 0.00000 0.00000 -0.06000 -0.06005 0.51211 D14 -2.87680 -0.00009 0.00000 -0.04668 -0.04665 -2.92345 D15 -1.16162 -0.00041 0.00000 -0.05576 -0.05570 -1.21733 D16 -2.53854 -0.00003 0.00000 -0.07870 -0.07875 -2.61730 D17 0.29568 -0.00012 0.00000 -0.06537 -0.06535 0.23033 D18 2.01086 -0.00044 0.00000 -0.07446 -0.07441 1.93646 D19 3.13745 -0.00001 0.00000 -0.00450 -0.00449 3.13296 D20 -0.00253 -0.00002 0.00000 -0.00428 -0.00427 -0.00680 D21 -0.03795 0.00002 0.00000 0.01598 0.01597 -0.02198 D22 3.10526 0.00001 0.00000 0.01620 0.01619 3.12145 D23 -0.53872 -0.00010 0.00000 0.00164 0.00179 -0.53692 D24 2.76104 -0.00003 0.00000 0.00816 0.00822 2.76926 D25 2.92233 -0.00003 0.00000 -0.01284 -0.01273 2.90960 D26 -0.06109 0.00004 0.00000 -0.00632 -0.00630 -0.06740 D27 1.17833 -0.00009 0.00000 -0.01627 -0.01619 1.16214 D28 -1.80509 -0.00002 0.00000 -0.00974 -0.00976 -1.81485 D29 0.99941 -0.00023 0.00000 -0.01746 -0.01769 0.98172 D30 -1.09261 -0.00031 0.00000 -0.02356 -0.02335 -1.11597 D31 3.05879 -0.00024 0.00000 -0.02087 -0.02085 3.03794 D32 0.00773 0.00000 0.00000 0.01728 0.01725 0.02498 D33 -3.00791 0.00010 0.00000 0.02177 0.02164 -2.98627 D34 2.99208 -0.00007 0.00000 0.01075 0.01082 3.00291 D35 -0.02356 0.00003 0.00000 0.01524 0.01521 -0.00835 D36 0.47717 0.00012 0.00000 0.01883 0.01862 0.49578 D37 -3.04162 0.00008 0.00000 0.00433 0.00418 -3.03744 D38 -2.79177 0.00002 0.00000 0.01422 0.01410 -2.77767 D39 -0.02737 -0.00003 0.00000 -0.00029 -0.00033 -0.02770 D40 -1.87961 0.00011 0.00000 0.02927 0.02927 -1.85034 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.204041 0.001800 NO RMS Displacement 0.073232 0.001200 NO Predicted change in Energy=-1.301061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730507 -0.835329 0.684456 2 6 0 1.412871 -0.082266 -0.400948 3 6 0 0.982641 1.333223 -0.554151 4 6 0 0.526943 2.036148 0.558087 5 6 0 -0.126723 1.311064 1.575911 6 6 0 -0.267924 -0.063359 1.456120 7 1 0 1.297383 1.856876 -1.458868 8 1 0 0.532768 3.120568 0.573530 9 1 0 -0.620692 1.850482 2.384637 10 1 0 -0.853931 -0.624640 2.184644 11 6 0 2.360990 -0.598772 -1.194803 12 6 0 0.999752 -2.116703 0.976348 13 1 0 1.726776 -2.712184 0.444978 14 1 0 0.501789 -2.662447 1.764177 15 1 0 2.844347 -0.043337 -1.985736 16 1 0 2.719918 -1.615497 -1.110528 17 16 0 -1.629419 -0.029202 -0.432675 18 8 0 -0.751418 0.848601 -1.220914 19 8 0 -1.979512 -1.399795 -0.616263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486884 0.000000 3 C 2.510047 1.487339 0.000000 4 C 2.881456 2.488433 1.392422 0.000000 5 C 2.477203 2.867000 2.401737 1.410316 0.000000 6 C 1.479279 2.504821 2.748735 2.417893 1.386840 7 H 3.487571 2.211968 1.091691 2.166524 3.396450 8 H 3.962388 3.461551 2.160706 1.084545 2.171175 9 H 3.453974 3.953527 3.387434 2.165138 1.090420 10 H 2.192122 3.481070 3.835000 3.410615 2.155537 11 C 2.499210 1.340117 2.458228 3.657753 4.184859 12 C 1.341497 2.491294 3.774217 4.200556 3.657596 13 H 2.138337 2.780394 4.232884 4.898882 4.571760 14 H 2.134590 3.489294 4.644485 4.850988 4.027314 15 H 3.496497 2.135929 2.722187 4.020654 4.831872 16 H 2.790768 2.136041 3.467367 4.574706 4.887236 17 S 2.732594 3.042918 2.948528 3.145978 2.844086 18 O 2.943154 2.494595 1.919999 2.491851 2.902817 19 O 3.058545 3.645615 4.030831 4.412156 3.948064 6 7 8 9 10 6 C 0.000000 7 H 3.825525 0.000000 8 H 3.399626 2.512408 0.000000 9 H 2.156241 4.295531 2.494734 0.000000 10 H 1.090500 4.905228 4.306414 2.494118 0.000000 11 C 3.771637 2.689089 4.505873 5.263237 4.664446 12 C 2.460367 4.669924 5.273457 4.510839 2.668777 13 H 3.466628 4.968431 5.955096 5.485508 3.747576 14 H 2.728116 5.607609 5.904394 4.691637 2.483430 15 H 4.640366 2.506291 4.680121 5.890094 5.604217 16 H 4.233676 3.768597 5.481787 5.948854 4.961084 17 S 2.328601 3.629949 3.950765 3.533835 2.793974 18 O 2.869137 2.295829 3.167175 3.744444 3.711978 19 O 3.001727 4.696161 5.306678 4.627753 3.116549 11 12 13 14 15 11 C 0.000000 12 C 2.978420 0.000000 13 H 2.749112 1.079590 0.000000 14 H 4.058442 1.080036 1.800932 0.000000 15 H 1.080609 4.058980 3.778899 5.138985 0.000000 16 H 1.081509 2.750496 2.146776 3.778906 1.803652 17 S 4.102270 3.640817 4.385511 4.037597 4.735692 18 O 3.432588 4.085045 4.647131 4.775852 3.782861 19 O 4.451552 3.453460 4.072489 3.663010 5.194714 16 17 18 19 16 H 0.000000 17 S 4.678947 0.000000 18 O 4.258420 1.470627 0.000000 19 O 4.730272 1.426462 2.632319 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770794 0.803520 0.684237 2 6 0 -1.416319 0.013211 -0.397214 3 6 0 -0.917152 -1.380051 -0.544962 4 6 0 -0.426400 -2.054987 0.569696 5 6 0 0.191774 -1.294321 1.583717 6 6 0 0.265110 0.084861 1.457994 7 1 0 -1.206611 -1.922387 -1.447112 8 1 0 -0.378881 -3.138306 0.589699 9 1 0 0.712426 -1.805357 2.394136 10 1 0 0.823491 0.677367 2.183484 11 6 0 -2.389431 0.479097 -1.192146 12 6 0 -1.102447 2.071336 0.971053 13 1 0 -1.858369 2.628086 0.438019 14 1 0 -0.631184 2.644247 1.756014 15 1 0 -2.845632 -0.102788 -1.980185 16 1 0 -2.797839 1.477295 -1.111731 17 16 0 1.624869 0.109657 -0.432197 18 8 0 0.790356 -0.813596 -1.215738 19 8 0 1.906974 1.495012 -0.621939 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2941715 1.0990000 0.9362685 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.4729664600 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999576 -0.006444 0.010554 -0.026363 Ang= -3.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.954911623228E-02 A.U. after 15 cycles NFock= 14 Conv=0.31D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083573 -0.000334973 0.000017915 2 6 0.000220937 -0.000210641 -0.000158732 3 6 0.000480809 0.000225486 0.000044003 4 6 -0.000427751 0.000147952 -0.000385614 5 6 -0.000307382 -0.000105003 -0.000239711 6 6 -0.000118839 -0.000331990 0.000479823 7 1 0.000147358 -0.000042923 -0.000006033 8 1 -0.000025402 -0.000039726 0.000022260 9 1 0.000061767 -0.000008931 -0.000005424 10 1 0.000101295 0.000023523 0.000074114 11 6 -0.000106979 -0.000033668 0.000175048 12 6 -0.000066849 0.000128469 -0.000193039 13 1 0.000015477 0.000043136 0.000007468 14 1 0.000016948 0.000005723 -0.000000021 15 1 -0.000001441 0.000013361 0.000008065 16 1 -0.000044212 -0.000011626 0.000008587 17 16 0.000147977 -0.000205759 0.000069683 18 8 -0.000286746 0.000443849 -0.000133733 19 8 0.000109460 0.000293742 0.000215338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480809 RMS 0.000189952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001355728 RMS 0.000243809 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06105 0.00224 0.01026 0.01146 0.01401 Eigenvalues --- 0.01673 0.01808 0.01928 0.01976 0.02146 Eigenvalues --- 0.02395 0.02882 0.04053 0.04418 0.04567 Eigenvalues --- 0.05038 0.06694 0.07862 0.08389 0.08542 Eigenvalues --- 0.08595 0.10204 0.10443 0.10683 0.10804 Eigenvalues --- 0.10913 0.13753 0.14672 0.14872 0.15766 Eigenvalues --- 0.17980 0.20617 0.26024 0.26405 0.26847 Eigenvalues --- 0.26902 0.27276 0.27933 0.28017 0.28075 Eigenvalues --- 0.31185 0.36971 0.37463 0.39321 0.45790 Eigenvalues --- 0.50331 0.57431 0.61444 0.72767 0.75618 Eigenvalues --- 0.77288 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R18 1 -0.77272 -0.19668 0.18897 -0.18874 0.17344 D13 D7 D38 D24 D16 1 0.16594 -0.16187 0.15963 -0.14216 0.13757 RFO step: Lambda0=6.518277452D-08 Lambda=-2.72027994D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00702075 RMS(Int)= 0.00001209 Iteration 2 RMS(Cart)= 0.00002627 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80980 0.00009 0.00000 0.00015 0.00015 2.80995 R2 2.79543 0.00013 0.00000 0.00024 0.00024 2.79567 R3 2.53506 -0.00022 0.00000 -0.00022 -0.00022 2.53484 R4 2.81066 0.00040 0.00000 0.00068 0.00068 2.81134 R5 2.53246 -0.00021 0.00000 -0.00026 -0.00026 2.53220 R6 2.63130 -0.00008 0.00000 0.00078 0.00078 2.63208 R7 2.06300 0.00003 0.00000 0.00004 0.00004 2.06303 R8 3.62827 -0.00016 0.00000 -0.00487 -0.00487 3.62340 R9 2.66511 0.00041 0.00000 -0.00048 -0.00048 2.66464 R10 2.04949 -0.00004 0.00000 -0.00022 -0.00022 2.04928 R11 2.62075 0.00023 0.00000 0.00074 0.00074 2.62149 R12 2.06060 -0.00004 0.00000 0.00001 0.00001 2.06061 R13 2.06075 -0.00002 0.00000 -0.00011 -0.00011 2.06064 R14 2.04206 0.00000 0.00000 0.00002 0.00002 2.04208 R15 2.04376 0.00000 0.00000 0.00009 0.00009 2.04385 R16 2.04013 -0.00002 0.00000 0.00002 0.00002 2.04015 R17 2.04097 -0.00001 0.00000 0.00000 0.00000 2.04098 R18 2.77908 -0.00005 0.00000 0.00148 0.00148 2.78056 R19 2.69562 -0.00034 0.00000 -0.00031 -0.00031 2.69532 A1 2.01113 0.00000 0.00000 0.00025 0.00024 2.01137 A2 2.15376 -0.00018 0.00000 -0.00095 -0.00094 2.15282 A3 2.11815 0.00018 0.00000 0.00073 0.00073 2.11888 A4 2.00915 0.00022 0.00000 0.00093 0.00093 2.01007 A5 2.16748 -0.00030 0.00000 -0.00113 -0.00112 2.16636 A6 2.10648 0.00008 0.00000 0.00019 0.00019 2.10667 A7 2.08613 -0.00006 0.00000 0.00004 0.00004 2.08617 A8 2.04707 -0.00012 0.00000 -0.00129 -0.00129 2.04577 A9 1.62763 0.00047 0.00000 0.00561 0.00561 1.63324 A10 2.11085 0.00023 0.00000 0.00076 0.00076 2.11161 A11 1.68025 -0.00085 0.00000 -0.00685 -0.00685 1.67340 A12 1.66460 0.00023 0.00000 0.00312 0.00313 1.66772 A13 2.05852 -0.00010 0.00000 0.00004 0.00003 2.05856 A14 2.11108 0.00007 0.00000 0.00015 0.00016 2.11124 A15 2.10167 0.00005 0.00000 0.00010 0.00011 2.10177 A16 2.08792 0.00028 0.00000 0.00145 0.00145 2.08936 A17 2.08391 -0.00014 0.00000 -0.00042 -0.00041 2.08349 A18 2.10389 -0.00012 0.00000 -0.00078 -0.00078 2.10311 A19 2.08693 -0.00016 0.00000 0.00103 0.00102 2.08795 A20 2.02929 0.00009 0.00000 -0.00027 -0.00026 2.02902 A21 2.10261 0.00009 0.00000 -0.00042 -0.00042 2.10219 A22 2.15548 0.00001 0.00000 0.00014 0.00014 2.15562 A23 2.15432 -0.00004 0.00000 -0.00030 -0.00030 2.15402 A24 1.97338 0.00003 0.00000 0.00017 0.00017 1.97355 A25 2.15907 -0.00005 0.00000 -0.00022 -0.00022 2.15885 A26 2.15177 0.00003 0.00000 0.00014 0.00014 2.15191 A27 1.97231 0.00002 0.00000 0.00008 0.00008 1.97239 A28 2.27977 0.00033 0.00000 0.00152 0.00152 2.28130 A29 2.09871 -0.00136 0.00000 -0.00275 -0.00275 2.09596 D1 -0.00663 0.00014 0.00000 -0.00747 -0.00747 -0.01410 D2 3.12229 0.00013 0.00000 -0.00797 -0.00797 3.11432 D3 -3.12965 0.00010 0.00000 -0.00961 -0.00961 -3.13926 D4 -0.00073 0.00010 0.00000 -0.01012 -0.01012 -0.01085 D5 -0.48519 0.00018 0.00000 0.00944 0.00943 -0.47576 D6 3.03203 0.00008 0.00000 0.00861 0.00861 3.04064 D7 2.63824 0.00021 0.00000 0.01151 0.01151 2.64976 D8 -0.12771 0.00011 0.00000 0.01069 0.01068 -0.11703 D9 -0.00912 0.00004 0.00000 0.00125 0.00125 -0.00787 D10 -3.13979 0.00001 0.00000 0.00082 0.00082 -3.13896 D11 -3.13104 0.00001 0.00000 -0.00101 -0.00101 -3.13205 D12 0.02148 -0.00003 0.00000 -0.00144 -0.00144 0.02003 D13 0.51211 -0.00025 0.00000 0.00133 0.00133 0.51343 D14 -2.92345 -0.00003 0.00000 -0.00034 -0.00034 -2.92378 D15 -1.21733 0.00047 0.00000 0.00600 0.00600 -1.21133 D16 -2.61730 -0.00024 0.00000 0.00182 0.00182 -2.61547 D17 0.23033 -0.00002 0.00000 0.00016 0.00016 0.23049 D18 1.93646 0.00048 0.00000 0.00649 0.00649 1.94295 D19 3.13296 0.00001 0.00000 0.00053 0.00053 3.13348 D20 -0.00680 0.00003 0.00000 0.00075 0.00075 -0.00606 D21 -0.02198 0.00000 0.00000 0.00000 0.00000 -0.02198 D22 3.12145 0.00002 0.00000 0.00022 0.00022 3.12167 D23 -0.53692 0.00022 0.00000 0.00411 0.00411 -0.53281 D24 2.76926 0.00012 0.00000 0.00205 0.00205 2.77131 D25 2.90960 0.00005 0.00000 0.00619 0.00620 2.91580 D26 -0.06740 -0.00005 0.00000 0.00413 0.00413 -0.06326 D27 1.16214 0.00026 0.00000 0.00663 0.00663 1.16878 D28 -1.81485 0.00016 0.00000 0.00457 0.00457 -1.81028 D29 0.98172 0.00017 0.00000 -0.00504 -0.00505 0.97666 D30 -1.11597 0.00027 0.00000 -0.00509 -0.00508 -1.12105 D31 3.03794 0.00014 0.00000 -0.00522 -0.00521 3.03274 D32 0.02498 0.00009 0.00000 -0.00238 -0.00238 0.02260 D33 -2.98627 -0.00010 0.00000 -0.00457 -0.00457 -2.99084 D34 3.00291 0.00019 0.00000 -0.00032 -0.00032 3.00258 D35 -0.00835 0.00000 0.00000 -0.00252 -0.00252 -0.01086 D36 0.49578 -0.00024 0.00000 -0.00420 -0.00421 0.49157 D37 -3.03744 -0.00013 0.00000 -0.00329 -0.00329 -3.04073 D38 -2.77767 -0.00005 0.00000 -0.00195 -0.00196 -2.77963 D39 -0.02770 0.00005 0.00000 -0.00104 -0.00104 -0.02874 D40 -1.85034 0.00026 0.00000 0.00646 0.00646 -1.84388 Item Value Threshold Converged? Maximum Force 0.001356 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.021498 0.001800 NO RMS Displacement 0.007010 0.001200 NO Predicted change in Energy=-1.358631D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730471 -0.836460 0.683706 2 6 0 1.414009 -0.082417 -0.400385 3 6 0 0.981163 1.332264 -0.557134 4 6 0 0.521764 2.036630 0.553185 5 6 0 -0.127851 1.311625 1.573307 6 6 0 -0.265356 -0.063990 1.458472 7 1 0 1.298640 1.854178 -1.461924 8 1 0 0.523590 3.120985 0.565970 9 1 0 -0.620740 1.851447 2.382434 10 1 0 -0.846163 -0.624379 2.191746 11 6 0 2.366045 -0.598102 -1.189846 12 6 0 0.995610 -2.119929 0.969556 13 1 0 1.720122 -2.715313 0.434640 14 1 0 0.496932 -2.667514 1.755656 15 1 0 2.851300 -0.042965 -1.979842 16 1 0 2.726407 -1.614121 -1.102588 17 16 0 -1.628433 -0.025430 -0.426057 18 8 0 -0.754049 0.853948 -1.218008 19 8 0 -1.976394 -1.397027 -0.604887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486963 0.000000 3 C 2.511154 1.487699 0.000000 4 C 2.883617 2.489128 1.392834 0.000000 5 C 2.478383 2.866383 2.401899 1.410064 0.000000 6 C 1.479407 2.505186 2.750637 2.419030 1.387232 7 H 3.487991 2.211465 1.091710 2.167369 3.397333 8 H 3.964597 3.462437 2.161078 1.084431 2.170918 9 H 3.454894 3.952735 3.387728 2.164661 1.090427 10 H 2.192017 3.481558 3.837175 3.411316 2.155586 11 C 2.498422 1.339982 2.458564 3.658052 4.183491 12 C 1.341380 2.490633 3.774736 4.204150 3.660908 13 H 2.138114 2.779049 4.232323 4.902151 4.574692 14 H 2.134567 3.488878 4.645611 4.855464 4.032016 15 H 3.496003 2.135895 2.722640 4.020906 4.830645 16 H 2.789151 2.135789 3.467648 4.574934 4.885407 17 S 2.730160 3.043084 2.944573 3.135978 2.834947 18 O 2.945810 2.499152 1.917420 2.482652 2.897074 19 O 3.049889 3.642094 4.024730 4.401355 3.936805 6 7 8 9 10 6 C 0.000000 7 H 3.828076 0.000000 8 H 3.400450 2.513534 0.000000 9 H 2.156131 4.296872 2.494145 0.000000 10 H 1.090442 4.908435 4.306637 2.493370 0.000000 11 C 3.771357 2.688319 4.506566 5.261402 4.664133 12 C 2.460886 4.668774 5.277581 4.514491 2.668809 13 H 3.466968 4.965366 5.959137 5.488974 3.747698 14 H 2.729054 5.607250 5.909550 4.697131 2.483642 15 H 4.640689 2.505623 4.680809 5.888404 5.604589 16 H 4.232326 3.767856 5.482491 5.946337 4.959383 17 S 2.326138 3.629560 3.938940 3.525016 2.797067 18 O 2.871407 2.296407 3.155059 3.738444 3.717575 19 O 2.993675 4.693687 5.294644 4.616759 3.113770 11 12 13 14 15 11 C 0.000000 12 C 2.976083 0.000000 13 H 2.745679 1.079600 0.000000 14 H 4.056110 1.080038 1.800989 0.000000 15 H 1.080622 4.056639 3.775015 5.136658 0.000000 16 H 1.081558 2.746868 2.142033 3.774885 1.803803 17 S 4.106968 3.635968 4.380535 4.032078 4.741578 18 O 3.441545 4.085424 4.646761 4.775806 3.792543 19 O 4.453901 3.440096 4.059892 3.647415 5.199097 16 17 18 19 16 H 0.000000 17 S 4.684684 0.000000 18 O 4.268285 1.471408 0.000000 19 O 4.734044 1.426301 2.633806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775926 0.801140 0.681375 2 6 0 -1.419869 -0.004166 -0.390016 3 6 0 -0.903266 -1.391661 -0.535714 4 6 0 -0.394604 -2.055291 0.578218 5 6 0 0.216807 -1.281690 1.586186 6 6 0 0.270028 0.098443 1.456515 7 1 0 -1.194668 -1.941267 -1.432847 8 1 0 -0.330714 -3.137579 0.601919 9 1 0 0.746907 -1.782218 2.397048 10 1 0 0.820786 0.700572 2.179819 11 6 0 -2.406673 0.444723 -1.177588 12 6 0 -1.116322 2.069160 0.956250 13 1 0 -1.879129 2.614020 0.420724 14 1 0 -0.646408 2.654098 1.733110 15 1 0 -2.862756 -0.146983 -1.958367 16 1 0 -2.827268 1.437959 -1.097900 17 16 0 1.620202 0.122597 -0.437520 18 8 0 0.795320 -0.816282 -1.214127 19 8 0 1.883300 1.510769 -0.632690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2957645 1.1016011 0.9362755 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5574794778 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.003007 -0.002376 -0.005521 Ang= 0.77 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) = 0.953553146854E-02 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022811 0.000004159 0.000027346 2 6 0.000005908 -0.000020925 -0.000020212 3 6 0.000011539 -0.000023173 -0.000069080 4 6 -0.000081356 0.000009666 0.000083109 5 6 0.000024507 0.000069391 -0.000015658 6 6 -0.000022294 -0.000025108 -0.000026576 7 1 0.000027171 0.000019843 0.000012386 8 1 0.000005945 0.000000088 0.000006173 9 1 0.000008351 -0.000000647 0.000003788 10 1 0.000006024 0.000002525 0.000002737 11 6 -0.000012586 -0.000003402 -0.000000365 12 6 -0.000010308 0.000000820 -0.000013709 13 1 0.000000454 0.000001583 0.000000199 14 1 0.000001198 0.000000157 -0.000000114 15 1 0.000000550 0.000000713 0.000000606 16 1 -0.000003495 -0.000002058 -0.000000466 17 16 -0.000057985 -0.000065082 0.000091284 18 8 0.000083467 0.000039292 -0.000070019 19 8 -0.000009900 -0.000007842 -0.000011430 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091284 RMS 0.000032535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126903 RMS 0.000020622 Search for a saddle point. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05844 0.00221 0.01023 0.01147 0.01300 Eigenvalues --- 0.01667 0.01805 0.01924 0.01970 0.02120 Eigenvalues --- 0.02396 0.02884 0.04042 0.04417 0.04563 Eigenvalues --- 0.05069 0.06700 0.07867 0.08395 0.08542 Eigenvalues --- 0.08595 0.10204 0.10443 0.10683 0.10805 Eigenvalues --- 0.10914 0.13758 0.14677 0.14873 0.15785 Eigenvalues --- 0.17978 0.20814 0.26025 0.26405 0.26847 Eigenvalues --- 0.26902 0.27275 0.27933 0.28019 0.28078 Eigenvalues --- 0.31028 0.36968 0.37474 0.39318 0.45786 Eigenvalues --- 0.50340 0.57440 0.61518 0.72804 0.75619 Eigenvalues --- 0.77293 Eigenvectors required to have negative eigenvalues: R8 D5 D36 D23 R18 1 -0.77802 -0.18994 0.18878 -0.17806 0.17596 D38 D13 D7 D24 R9 1 0.16246 0.16201 -0.14461 -0.13929 -0.13873 RFO step: Lambda0=4.608052507D-08 Lambda=-2.81529000D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060189 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80995 0.00000 0.00000 0.00002 0.00002 2.80997 R2 2.79567 0.00001 0.00000 -0.00001 -0.00001 2.79567 R3 2.53484 -0.00001 0.00000 0.00000 0.00000 2.53484 R4 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81134 R5 2.53220 -0.00001 0.00000 0.00000 0.00000 2.53220 R6 2.63208 0.00008 0.00000 0.00008 0.00008 2.63215 R7 2.06303 0.00001 0.00000 0.00000 0.00000 2.06304 R8 3.62340 -0.00001 0.00000 0.00048 0.00048 3.62387 R9 2.66464 -0.00006 0.00000 -0.00010 -0.00010 2.66453 R10 2.04928 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.62149 0.00003 0.00000 0.00002 0.00002 2.62151 R12 2.06061 0.00000 0.00000 -0.00001 -0.00001 2.06060 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06063 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00001 0.00001 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04098 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78056 0.00013 0.00000 0.00021 0.00021 2.78077 R19 2.69532 0.00001 0.00000 0.00002 0.00002 2.69534 A1 2.01137 0.00001 0.00000 0.00007 0.00007 2.01143 A2 2.15282 -0.00001 0.00000 -0.00006 -0.00006 2.15276 A3 2.11888 0.00000 0.00000 0.00000 0.00000 2.11889 A4 2.01007 -0.00002 0.00000 -0.00001 -0.00001 2.01006 A5 2.16636 0.00000 0.00000 -0.00005 -0.00005 2.16631 A6 2.10667 0.00002 0.00000 0.00006 0.00006 2.10674 A7 2.08617 0.00001 0.00000 0.00021 0.00021 2.08638 A8 2.04577 0.00001 0.00000 0.00001 0.00001 2.04578 A9 1.63324 -0.00004 0.00000 -0.00069 -0.00069 1.63255 A10 2.11161 -0.00001 0.00000 -0.00025 -0.00025 2.11136 A11 1.67340 0.00001 0.00000 -0.00001 -0.00001 1.67339 A12 1.66772 0.00003 0.00000 0.00078 0.00078 1.66850 A13 2.05856 0.00000 0.00000 0.00014 0.00014 2.05870 A14 2.11124 0.00000 0.00000 -0.00006 -0.00006 2.11117 A15 2.10177 -0.00001 0.00000 -0.00002 -0.00002 2.10175 A16 2.08936 -0.00001 0.00000 -0.00005 -0.00005 2.08931 A17 2.08349 0.00001 0.00000 0.00006 0.00006 2.08355 A18 2.10311 0.00001 0.00000 0.00001 0.00001 2.10312 A19 2.08795 0.00001 0.00000 0.00007 0.00007 2.08802 A20 2.02902 -0.00001 0.00000 -0.00004 -0.00004 2.02898 A21 2.10219 -0.00001 0.00000 -0.00008 -0.00008 2.10211 A22 2.15562 0.00000 0.00000 0.00000 0.00000 2.15562 A23 2.15402 0.00000 0.00000 -0.00002 -0.00002 2.15400 A24 1.97355 0.00000 0.00000 0.00002 0.00002 1.97357 A25 2.15885 0.00000 0.00000 -0.00002 -0.00002 2.15883 A26 2.15191 0.00000 0.00000 0.00002 0.00002 2.15194 A27 1.97239 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28130 -0.00001 0.00000 -0.00018 -0.00018 2.28111 A29 2.09596 -0.00001 0.00000 0.00002 0.00002 2.09598 D1 -0.01410 0.00000 0.00000 0.00055 0.00055 -0.01354 D2 3.11432 0.00000 0.00000 0.00097 0.00097 3.11529 D3 -3.13926 -0.00001 0.00000 0.00007 0.00007 -3.13919 D4 -0.01085 0.00000 0.00000 0.00049 0.00049 -0.01036 D5 -0.47576 0.00000 0.00000 -0.00008 -0.00008 -0.47584 D6 3.04064 0.00000 0.00000 0.00008 0.00008 3.04072 D7 2.64976 0.00000 0.00000 0.00039 0.00039 2.65014 D8 -0.11703 0.00001 0.00000 0.00055 0.00055 -0.11648 D9 -0.00787 0.00000 0.00000 0.00041 0.00041 -0.00745 D10 -3.13896 0.00000 0.00000 0.00026 0.00026 -3.13870 D11 -3.13205 0.00000 0.00000 -0.00009 -0.00009 -3.13215 D12 0.02003 0.00000 0.00000 -0.00025 -0.00025 0.01978 D13 0.51343 -0.00001 0.00000 -0.00097 -0.00097 0.51247 D14 -2.92378 -0.00001 0.00000 -0.00111 -0.00111 -2.92489 D15 -1.21133 0.00000 0.00000 -0.00059 -0.00059 -1.21192 D16 -2.61547 -0.00001 0.00000 -0.00137 -0.00137 -2.61684 D17 0.23049 -0.00001 0.00000 -0.00151 -0.00151 0.22898 D18 1.94295 0.00000 0.00000 -0.00099 -0.00099 1.94196 D19 3.13348 0.00000 0.00000 -0.00009 -0.00009 3.13339 D20 -0.00606 0.00000 0.00000 -0.00004 -0.00004 -0.00610 D21 -0.02198 0.00000 0.00000 0.00035 0.00035 -0.02163 D22 3.12167 0.00000 0.00000 0.00039 0.00039 3.12206 D23 -0.53281 0.00001 0.00000 0.00081 0.00081 -0.53200 D24 2.77131 0.00001 0.00000 0.00040 0.00040 2.77172 D25 2.91580 0.00001 0.00000 0.00091 0.00091 2.91671 D26 -0.06326 0.00000 0.00000 0.00050 0.00050 -0.06276 D27 1.16878 -0.00003 0.00000 0.00004 0.00004 1.16882 D28 -1.81028 -0.00004 0.00000 -0.00037 -0.00037 -1.81065 D29 0.97666 0.00000 0.00000 0.00058 0.00058 0.97724 D30 -1.12105 -0.00001 0.00000 0.00047 0.00047 -1.12058 D31 3.03274 0.00000 0.00000 0.00058 0.00058 3.03332 D32 0.02260 -0.00002 0.00000 -0.00030 -0.00030 0.02230 D33 -2.99084 -0.00001 0.00000 -0.00049 -0.00049 -2.99133 D34 3.00258 -0.00001 0.00000 0.00010 0.00010 3.00269 D35 -0.01086 0.00000 0.00000 -0.00008 -0.00008 -0.01095 D36 0.49157 0.00001 0.00000 -0.00009 -0.00009 0.49149 D37 -3.04073 0.00000 0.00000 -0.00024 -0.00024 -3.04097 D38 -2.77963 0.00000 0.00000 0.00010 0.00010 -2.77952 D39 -0.02874 0.00000 0.00000 -0.00005 -0.00005 -0.02880 D40 -1.84388 -0.00002 0.00000 -0.00085 -0.00085 -1.84472 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.002288 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.177241D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730655 -0.836225 0.683965 2 6 0 1.414121 -0.082273 -0.400251 3 6 0 0.981580 1.332520 -0.556791 4 6 0 0.521472 2.036816 0.553330 5 6 0 -0.128140 1.311816 1.573384 6 6 0 -0.265339 -0.063845 1.458600 7 1 0 1.299850 1.854762 -1.461116 8 1 0 0.523165 3.121177 0.566076 9 1 0 -0.621122 1.851562 2.382500 10 1 0 -0.845973 -0.624271 2.191980 11 6 0 2.365511 -0.598337 -1.190241 12 6 0 0.995660 -2.119756 0.969660 13 1 0 1.720232 -2.715089 0.434764 14 1 0 0.496923 -2.667411 1.755670 15 1 0 2.850687 -0.043332 -1.980379 16 1 0 2.725334 -1.614579 -1.103325 17 16 0 -1.628023 -0.025939 -0.426253 18 8 0 -0.753423 0.853325 -1.218304 19 8 0 -1.976106 -1.397491 -0.605267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486974 0.000000 3 C 2.511154 1.487696 0.000000 4 C 2.883607 2.489313 1.392875 0.000000 5 C 2.478443 2.866582 2.401989 1.410011 0.000000 6 C 1.479405 2.505246 2.750717 2.418959 1.387243 7 H 3.488089 2.211470 1.091712 2.167258 3.397372 8 H 3.964591 3.462612 2.161080 1.084437 2.170864 9 H 3.454927 3.952927 3.387844 2.164648 1.090424 10 H 2.191983 3.481587 3.837281 3.411226 2.155546 11 C 2.498398 1.339981 2.458604 3.658490 4.183850 12 C 1.341380 2.490602 3.774713 4.204197 3.661024 13 H 2.138105 2.778969 4.232249 4.902212 4.574812 14 H 2.134578 3.488865 4.645623 4.855509 4.032143 15 H 3.495990 2.135894 2.722707 4.021435 4.831053 16 H 2.789083 2.135779 3.467675 4.575390 4.885783 17 S 2.729929 3.042777 2.944908 3.136059 2.835099 18 O 2.945454 2.498561 1.917672 2.482880 2.897364 19 O 3.050196 3.642179 4.025322 4.401671 3.937238 6 7 8 9 10 6 C 0.000000 7 H 3.828265 0.000000 8 H 3.400397 2.513276 0.000000 9 H 2.156143 4.296920 2.494135 0.000000 10 H 1.090440 4.908694 4.306563 2.493312 0.000000 11 C 3.771395 2.688252 4.507069 5.261792 4.664089 12 C 2.460885 4.668832 5.277642 4.514583 2.668736 13 H 3.466963 4.965342 5.959212 5.489072 3.747630 14 H 2.729075 5.607357 5.909616 4.697238 2.483577 15 H 4.640757 2.505492 4.681443 5.888870 5.604585 16 H 4.232300 3.767804 5.483049 5.946753 4.959232 17 S 2.326159 3.630485 3.939120 3.525330 2.797275 18 O 2.871454 2.297339 3.155446 3.738953 3.717781 19 O 2.994141 4.694839 5.294975 4.617258 3.114428 11 12 13 14 15 11 C 0.000000 12 C 2.975967 0.000000 13 H 2.745481 1.079601 0.000000 14 H 4.055993 1.080036 1.800986 0.000000 15 H 1.080622 4.056524 3.774802 5.136541 0.000000 16 H 1.081561 2.746678 2.141745 3.774669 1.803816 17 S 4.106048 3.635431 4.379918 4.031570 4.740723 18 O 3.440329 4.084813 4.645986 4.775298 3.791354 19 O 4.453143 3.439979 4.059636 3.647272 5.198328 16 17 18 19 16 H 0.000000 17 S 4.683367 0.000000 18 O 4.266793 1.471522 0.000000 19 O 4.732730 1.426311 2.633807 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.775343 0.800961 0.682190 2 6 0 -1.419859 -0.003129 -0.389786 3 6 0 -0.904588 -1.391048 -0.536125 4 6 0 -0.395675 -2.055613 0.577185 5 6 0 0.216345 -1.283078 1.585526 6 6 0 0.270279 0.097120 1.456735 7 1 0 -1.197200 -1.940269 -1.433104 8 1 0 -0.332455 -3.137961 0.600195 9 1 0 0.746191 -1.784405 2.396056 10 1 0 0.821336 0.698434 2.180487 11 6 0 -2.405739 0.447376 -1.177590 12 6 0 -1.114659 2.069136 0.957681 13 1 0 -1.877137 2.614829 0.422532 14 1 0 -0.644228 2.653331 1.734784 15 1 0 -2.862221 -0.143386 -1.958851 16 1 0 -2.825071 1.441128 -1.097638 17 16 0 1.619965 0.122035 -0.437662 18 8 0 0.794136 -0.815665 -1.214902 19 8 0 1.884211 1.510089 -0.632194 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2955576 1.1017007 0.9364011 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5569611825 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000321 -0.000061 0.000330 Ang= -0.05 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) = 0.953541064524E-02 A.U. after 11 cycles NFock= 10 Conv=0.85D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002281 -0.000002092 -0.000001563 2 6 0.000002321 -0.000003540 -0.000000016 3 6 0.000007055 -0.000004546 -0.000003592 4 6 -0.000017034 0.000004602 0.000013016 5 6 0.000001395 0.000016389 -0.000003571 6 6 -0.000005092 -0.000016730 -0.000007814 7 1 -0.000004793 0.000000277 -0.000002902 8 1 0.000004039 0.000000554 0.000002208 9 1 0.000000852 -0.000000049 0.000000414 10 1 -0.000002304 -0.000000107 -0.000000788 11 6 -0.000002052 -0.000001334 -0.000001035 12 6 0.000003030 0.000001193 0.000002879 13 1 -0.000000644 -0.000000370 -0.000000504 14 1 0.000000225 0.000000064 0.000000135 15 1 -0.000000166 -0.000000088 -0.000000127 16 1 0.000000134 0.000000067 -0.000000161 17 16 -0.000002638 -0.000004217 0.000021880 18 8 0.000013959 0.000008903 -0.000019326 19 8 -0.000000567 0.000001025 0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021880 RMS 0.000006602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039599 RMS 0.000006223 Search for a saddle point. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06130 0.00136 0.01029 0.01113 0.01357 Eigenvalues --- 0.01674 0.01804 0.01924 0.01979 0.02086 Eigenvalues --- 0.02415 0.02893 0.04038 0.04417 0.04564 Eigenvalues --- 0.05111 0.06717 0.07867 0.08434 0.08545 Eigenvalues --- 0.08596 0.10202 0.10443 0.10683 0.10805 Eigenvalues --- 0.10914 0.13759 0.14693 0.14874 0.15797 Eigenvalues --- 0.17978 0.21058 0.26025 0.26407 0.26847 Eigenvalues --- 0.26902 0.27274 0.27933 0.28022 0.28082 Eigenvalues --- 0.30920 0.36965 0.37470 0.39316 0.45781 Eigenvalues --- 0.50345 0.57447 0.61557 0.72816 0.75619 Eigenvalues --- 0.77292 Eigenvectors required to have negative eigenvalues: R8 D5 D36 R18 D23 1 -0.78186 -0.19617 0.18872 0.18079 -0.16643 D38 D13 R9 D7 R6 1 0.16452 0.14443 -0.14182 -0.14054 0.13294 RFO step: Lambda0=6.588843485D-09 Lambda=-3.95626717D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00090221 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.79567 0.00000 0.00000 0.00001 0.00001 2.79568 R3 2.53484 0.00000 0.00000 -0.00001 -0.00001 2.53483 R4 2.81134 0.00001 0.00000 -0.00001 -0.00001 2.81133 R5 2.53220 0.00000 0.00000 0.00001 0.00001 2.53221 R6 2.63215 0.00001 0.00000 -0.00002 -0.00002 2.63213 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62387 -0.00001 0.00000 0.00038 0.00038 3.62426 R9 2.66453 0.00000 0.00000 0.00002 0.00002 2.66455 R10 2.04929 0.00000 0.00000 0.00001 0.00001 2.04929 R11 2.62151 0.00002 0.00000 0.00001 0.00001 2.62152 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.06063 0.00000 0.00000 0.00001 0.00001 2.06064 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04385 0.00000 0.00000 0.00000 0.00000 2.04386 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78077 0.00002 0.00000 -0.00001 -0.00001 2.78077 R19 2.69534 0.00000 0.00000 0.00000 0.00000 2.69533 A1 2.01143 0.00000 0.00000 -0.00001 -0.00001 2.01143 A2 2.15276 0.00000 0.00000 0.00004 0.00004 2.15279 A3 2.11889 0.00000 0.00000 -0.00003 -0.00003 2.11885 A4 2.01006 0.00000 0.00000 0.00002 0.00002 2.01008 A5 2.16631 0.00000 0.00000 -0.00002 -0.00002 2.16629 A6 2.10674 0.00000 0.00000 0.00001 0.00001 2.10675 A7 2.08638 0.00000 0.00000 0.00014 0.00014 2.08652 A8 2.04578 0.00000 0.00000 -0.00002 -0.00002 2.04577 A9 1.63255 0.00000 0.00000 -0.00027 -0.00027 1.63228 A10 2.11136 0.00000 0.00000 -0.00002 -0.00002 2.11133 A11 1.67339 -0.00001 0.00000 0.00001 0.00001 1.67341 A12 1.66850 0.00001 0.00000 -0.00010 -0.00010 1.66840 A13 2.05870 -0.00001 0.00000 0.00002 0.00002 2.05872 A14 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A15 2.10175 0.00000 0.00000 0.00000 0.00000 2.10175 A16 2.08931 0.00000 0.00000 -0.00002 -0.00002 2.08929 A17 2.08355 0.00000 0.00000 0.00001 0.00001 2.08356 A18 2.10312 0.00000 0.00000 0.00002 0.00002 2.10314 A19 2.08802 0.00000 0.00000 -0.00009 -0.00009 2.08793 A20 2.02898 0.00000 0.00000 0.00002 0.00002 2.02900 A21 2.10211 0.00000 0.00000 0.00003 0.00003 2.10214 A22 2.15562 0.00000 0.00000 -0.00001 -0.00001 2.15561 A23 2.15400 0.00000 0.00000 0.00001 0.00001 2.15401 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15194 0.00000 0.00000 0.00000 0.00000 2.15193 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28111 0.00000 0.00000 0.00001 0.00001 2.28112 A29 2.09598 -0.00004 0.00000 -0.00028 -0.00028 2.09570 D1 -0.01354 0.00000 0.00000 0.00118 0.00118 -0.01236 D2 3.11529 0.00001 0.00000 0.00151 0.00151 3.11680 D3 -3.13919 0.00000 0.00000 0.00132 0.00132 -3.13787 D4 -0.01036 0.00000 0.00000 0.00166 0.00166 -0.00870 D5 -0.47584 0.00000 0.00000 -0.00085 -0.00085 -0.47669 D6 3.04072 0.00000 0.00000 -0.00075 -0.00075 3.03997 D7 2.65014 0.00000 0.00000 -0.00099 -0.00099 2.64916 D8 -0.11648 0.00000 0.00000 -0.00089 -0.00089 -0.11737 D9 -0.00745 0.00000 0.00000 0.00000 0.00000 -0.00745 D10 -3.13870 0.00000 0.00000 -0.00004 -0.00004 -3.13874 D11 -3.13215 0.00000 0.00000 0.00015 0.00015 -3.13200 D12 0.01978 0.00000 0.00000 0.00011 0.00011 0.01990 D13 0.51247 0.00000 0.00000 -0.00093 -0.00093 0.51153 D14 -2.92489 0.00000 0.00000 -0.00056 -0.00056 -2.92545 D15 -1.21192 0.00001 0.00000 -0.00082 -0.00082 -1.21273 D16 -2.61684 0.00000 0.00000 -0.00125 -0.00125 -2.61810 D17 0.22898 0.00000 0.00000 -0.00088 -0.00088 0.22811 D18 1.94196 0.00001 0.00000 -0.00114 -0.00114 1.94082 D19 3.13339 0.00000 0.00000 -0.00009 -0.00009 3.13330 D20 -0.00610 0.00000 0.00000 -0.00009 -0.00009 -0.00619 D21 -0.02163 0.00000 0.00000 0.00026 0.00026 -0.02137 D22 3.12206 0.00000 0.00000 0.00026 0.00026 3.12233 D23 -0.53200 0.00000 0.00000 0.00025 0.00025 -0.53175 D24 2.77172 0.00000 0.00000 0.00015 0.00015 2.77186 D25 2.91671 0.00000 0.00000 -0.00015 -0.00015 2.91656 D26 -0.06276 0.00000 0.00000 -0.00025 -0.00025 -0.06301 D27 1.16882 0.00000 0.00000 -0.00003 -0.00003 1.16879 D28 -1.81065 0.00000 0.00000 -0.00013 -0.00013 -1.81078 D29 0.97724 0.00001 0.00000 0.00031 0.00031 0.97755 D30 -1.12058 0.00001 0.00000 0.00020 0.00020 -1.12038 D31 3.03332 0.00001 0.00000 0.00024 0.00024 3.03356 D32 0.02230 0.00000 0.00000 0.00012 0.00012 0.02243 D33 -2.99133 0.00000 0.00000 0.00013 0.00013 -2.99120 D34 3.00269 0.00000 0.00000 0.00022 0.00022 3.00291 D35 -0.01095 0.00000 0.00000 0.00023 0.00023 -0.01072 D36 0.49149 0.00000 0.00000 0.00016 0.00016 0.49164 D37 -3.04097 0.00000 0.00000 0.00005 0.00005 -3.04092 D38 -2.77952 0.00000 0.00000 0.00015 0.00015 -2.77937 D39 -0.02880 0.00000 0.00000 0.00004 0.00004 -0.02876 D40 -1.84472 0.00000 0.00000 -0.00034 -0.00034 -1.84506 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002509 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-1.648715D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730813 -0.836224 0.684145 2 6 0 1.414086 -0.082333 -0.400231 3 6 0 0.981999 1.332640 -0.556363 4 6 0 0.521539 2.036738 0.553722 5 6 0 -0.128546 1.311602 1.573391 6 6 0 -0.265705 -0.064046 1.458322 7 1 0 1.300537 1.855060 -1.460494 8 1 0 0.523423 3.121098 0.566736 9 1 0 -0.621883 1.851237 2.382362 10 1 0 -0.846706 -0.624608 2.191313 11 6 0 2.364696 -0.598737 -1.190946 12 6 0 0.996494 -2.119464 0.970500 13 1 0 1.721546 -2.714624 0.436063 14 1 0 0.497899 -2.667036 1.756658 15 1 0 2.849685 -0.043804 -1.981250 16 1 0 2.724007 -1.615202 -1.104511 17 16 0 -1.627746 -0.025531 -0.426769 18 8 0 -0.752968 0.853652 -1.218707 19 8 0 -1.976102 -1.396990 -0.605938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.511160 1.487691 0.000000 4 C 2.883524 2.489403 1.392863 0.000000 5 C 2.478389 2.866697 2.402000 1.410020 0.000000 6 C 1.479411 2.505245 2.750719 2.418955 1.387249 7 H 3.488132 2.211456 1.091715 2.167236 3.397364 8 H 3.964491 3.462697 2.161071 1.084440 2.170873 9 H 3.454877 3.953060 3.387844 2.164659 1.090423 10 H 2.192008 3.481572 3.837278 3.411239 2.155572 11 C 2.498387 1.339986 2.458610 3.658801 4.184162 12 C 1.341377 2.490621 3.774725 4.203962 3.660793 13 H 2.138103 2.779007 4.232279 4.901969 4.574588 14 H 2.134574 3.488876 4.645624 4.855213 4.031821 15 H 3.495980 2.135896 2.722710 4.021816 4.831403 16 H 2.789071 2.135788 3.467683 4.575726 4.886143 17 S 2.730229 3.042477 2.944859 3.135879 2.834813 18 O 2.945867 2.498418 1.917874 2.483056 2.897487 19 O 3.050600 3.641979 4.025382 4.401535 3.936929 6 7 8 9 10 6 C 0.000000 7 H 3.828259 0.000000 8 H 3.400410 2.513249 0.000000 9 H 2.156159 4.296889 2.494147 0.000000 10 H 1.090444 4.908675 4.306601 2.493362 0.000000 11 C 3.771408 2.688161 4.507428 5.262182 4.664058 12 C 2.460866 4.668942 5.277339 4.514307 2.668776 13 H 3.466951 4.965500 5.958878 5.488791 3.747664 14 H 2.729039 5.607463 5.909235 4.696830 2.483626 15 H 4.640767 2.505340 4.681916 5.889319 5.604544 16 H 4.232325 3.767719 5.483445 5.947223 4.959205 17 S 2.325985 3.630433 3.939016 3.524945 2.797011 18 O 2.871599 2.297425 3.155676 3.738992 3.717832 19 O 2.993888 4.694940 5.294894 4.616798 3.113956 11 12 13 14 15 11 C 0.000000 12 C 2.975976 0.000000 13 H 2.745501 1.079602 0.000000 14 H 4.056002 1.080035 1.800985 0.000000 15 H 1.080623 4.056539 3.774835 5.136555 0.000000 16 H 1.081562 2.746680 2.141734 3.774678 1.803818 17 S 4.105133 3.636420 4.381034 4.032774 4.739634 18 O 3.439481 4.085666 4.646943 4.776265 3.790252 19 O 4.452186 3.441432 4.061345 3.649049 5.197193 16 17 18 19 16 H 0.000000 17 S 4.682322 0.000000 18 O 4.265868 1.471518 0.000000 19 O 4.731513 1.426308 2.633806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776587 0.800198 0.682189 2 6 0 -1.419631 -0.004663 -0.390088 3 6 0 -0.903117 -1.392186 -0.535746 4 6 0 -0.393427 -2.055846 0.577734 5 6 0 0.217826 -1.282351 1.585817 6 6 0 0.270131 0.097881 1.456650 7 1 0 -1.195056 -1.942013 -1.432575 8 1 0 -0.329126 -3.138125 0.601116 9 1 0 0.748360 -1.782860 2.396401 10 1 0 0.820608 0.700054 2.180134 11 6 0 -2.405043 0.444999 -1.178967 12 6 0 -1.118137 2.067670 0.958145 13 1 0 -1.881559 2.612224 0.423180 14 1 0 -0.648775 2.652389 1.735498 15 1 0 -2.860404 -0.146281 -1.960492 16 1 0 -2.825078 1.438510 -1.099708 17 16 0 1.619771 0.123594 -0.437556 18 8 0 0.795109 -0.815068 -1.214866 19 8 0 1.882716 1.511867 -0.632268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954004 1.1016490 0.9365362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5555648053 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 0.000104 -0.000560 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.953540892596E-02 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002309 -0.000002825 -0.000002363 2 6 -0.000002379 -0.000001064 -0.000005580 3 6 0.000006492 -0.000002894 -0.000006546 4 6 -0.000004823 -0.000001315 0.000010352 5 6 0.000004669 0.000010256 -0.000003086 6 6 -0.000000205 0.000001689 0.000001413 7 1 0.000000777 0.000001430 0.000000000 8 1 0.000000416 -0.000000284 0.000000512 9 1 0.000000772 -0.000000029 0.000000267 10 1 0.000001319 -0.000000296 0.000000987 11 6 0.000002873 0.000001285 0.000004634 12 6 0.000000143 0.000001167 -0.000001643 13 1 -0.000000341 0.000000109 -0.000000308 14 1 -0.000000119 -0.000000012 0.000000066 15 1 -0.000000135 0.000000035 -0.000000141 16 1 -0.000000175 0.000000025 0.000000239 17 16 -0.000016928 -0.000007087 0.000000834 18 8 0.000008149 0.000004277 0.000001098 19 8 0.000001808 -0.000004467 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016928 RMS 0.000004003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025018 RMS 0.000004226 Search for a saddle point. Step number 11 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06407 0.00203 0.01067 0.01149 0.01298 Eigenvalues --- 0.01673 0.01792 0.01921 0.01972 0.02073 Eigenvalues --- 0.02417 0.02903 0.04012 0.04416 0.04562 Eigenvalues --- 0.05167 0.06727 0.07867 0.08488 0.08557 Eigenvalues --- 0.08596 0.10197 0.10443 0.10682 0.10805 Eigenvalues --- 0.10914 0.13766 0.14694 0.14873 0.15806 Eigenvalues --- 0.17975 0.21125 0.26025 0.26411 0.26847 Eigenvalues --- 0.26902 0.27273 0.27933 0.28023 0.28083 Eigenvalues --- 0.30877 0.36962 0.37462 0.39312 0.45773 Eigenvalues --- 0.50349 0.57451 0.61576 0.72816 0.75619 Eigenvalues --- 0.77292 Eigenvectors required to have negative eigenvalues: R8 D5 D36 R18 D23 1 -0.78533 -0.19249 0.18725 0.18505 -0.16915 D38 D13 R9 R6 D7 1 0.15985 0.14921 -0.14455 0.13561 -0.13479 RFO step: Lambda0=2.677259803D-11 Lambda=-1.57266526D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044121 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R3 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81133 R5 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R6 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62426 0.00001 0.00000 -0.00004 -0.00004 3.62422 R9 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66453 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62152 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.01143 0.00000 0.00000 0.00001 0.00001 2.01143 A2 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A3 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A4 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A5 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A6 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A7 2.08652 0.00000 0.00000 -0.00005 -0.00005 2.08647 A8 2.04577 0.00000 0.00000 0.00002 0.00002 2.04579 A9 1.63228 -0.00001 0.00000 0.00007 0.00007 1.63235 A10 2.11133 0.00000 0.00000 0.00000 0.00000 2.11134 A11 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67339 A12 1.66840 0.00000 0.00000 0.00002 0.00002 1.66843 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A15 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A16 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A17 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A18 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A19 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A20 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A21 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09570 0.00003 0.00000 0.00013 0.00013 2.09584 D1 -0.01236 0.00000 0.00000 -0.00056 -0.00056 -0.01292 D2 3.11680 -0.00001 0.00000 -0.00074 -0.00074 3.11607 D3 -3.13787 0.00000 0.00000 -0.00060 -0.00060 -3.13847 D4 -0.00870 0.00000 0.00000 -0.00078 -0.00078 -0.00948 D5 -0.47669 0.00000 0.00000 0.00042 0.00042 -0.47627 D6 3.03997 0.00000 0.00000 0.00038 0.00038 3.04034 D7 2.64916 0.00000 0.00000 0.00046 0.00046 2.64962 D8 -0.11737 0.00000 0.00000 0.00042 0.00042 -0.11695 D9 -0.00745 0.00000 0.00000 -0.00003 -0.00003 -0.00749 D10 -3.13874 0.00000 0.00000 0.00000 0.00000 -3.13874 D11 -3.13200 0.00000 0.00000 -0.00008 -0.00008 -3.13208 D12 0.01990 0.00000 0.00000 -0.00005 -0.00005 0.01985 D13 0.51153 0.00000 0.00000 0.00040 0.00040 0.51193 D14 -2.92545 0.00000 0.00000 0.00031 0.00031 -2.92514 D15 -1.21273 0.00000 0.00000 0.00038 0.00038 -1.21235 D16 -2.61810 0.00000 0.00000 0.00058 0.00058 -2.61752 D17 0.22811 0.00000 0.00000 0.00049 0.00049 0.22860 D18 1.94082 0.00000 0.00000 0.00056 0.00056 1.94138 D19 3.13330 0.00000 0.00000 0.00005 0.00005 3.13335 D20 -0.00619 0.00000 0.00000 0.00006 0.00006 -0.00613 D21 -0.02137 0.00000 0.00000 -0.00014 -0.00014 -0.02151 D22 3.12233 0.00000 0.00000 -0.00013 -0.00013 3.12219 D23 -0.53175 0.00000 0.00000 -0.00006 -0.00006 -0.53181 D24 2.77186 0.00000 0.00000 -0.00008 -0.00008 2.77178 D25 2.91656 0.00000 0.00000 0.00003 0.00003 2.91659 D26 -0.06301 0.00000 0.00000 0.00001 0.00001 -0.06300 D27 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D28 -1.81078 0.00000 0.00000 -0.00001 -0.00001 -1.81079 D29 0.97755 0.00000 0.00000 -0.00005 -0.00005 0.97749 D30 -1.12038 0.00000 0.00000 -0.00001 -0.00001 -1.12039 D31 3.03356 0.00000 0.00000 -0.00002 -0.00002 3.03354 D32 0.02243 0.00000 0.00000 -0.00010 -0.00010 0.02233 D33 -2.99120 0.00000 0.00000 -0.00011 -0.00011 -2.99131 D34 3.00291 0.00000 0.00000 -0.00008 -0.00008 3.00283 D35 -0.01072 0.00000 0.00000 -0.00009 -0.00009 -0.01081 D36 0.49164 0.00000 0.00000 -0.00008 -0.00008 0.49157 D37 -3.04092 0.00000 0.00000 -0.00003 -0.00003 -3.04095 D38 -2.77937 0.00000 0.00000 -0.00006 -0.00006 -2.77944 D39 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D40 -1.84506 0.00000 0.00000 0.00014 0.00014 -1.84492 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001223 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-7.849933D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,11) 1.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,18) 1.9179 -DE/DX = 0.0 ! ! R9 R(4,5) 1.41 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0806 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0796 -DE/DX = 0.0 ! ! R17 R(12,14) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2463 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.3458 -DE/DX = 0.0 ! ! A3 A(6,1,12) 121.4013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1691 -DE/DX = 0.0 ! ! A5 A(1,2,11) 124.1194 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.7077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.549 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.2139 -DE/DX = 0.0 ! ! A9 A(2,3,18) 93.5227 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.9706 -DE/DX = 0.0 ! ! A11 A(4,3,18) 95.8792 -DE/DX = 0.0 ! ! A12 A(7,3,18) 95.5924 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.956 -DE/DX = 0.0 ! ! A14 A(3,4,8) 120.9611 -DE/DX = 0.0 ! ! A15 A(5,4,8) 120.4215 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7075 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.3791 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.501 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6297 -DE/DX = 0.0 ! ! A20 A(1,6,10) 116.2533 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4437 -DE/DX = 0.0 ! ! A22 A(2,11,15) 123.5073 -DE/DX = 0.0 ! ! A23 A(2,11,16) 123.4155 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(1,12,13) 123.6918 -DE/DX = 0.0 ! ! A26 A(1,12,14) 123.2968 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6985 -DE/DX = 0.0 ! ! A29 A(3,18,17) 120.0751 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7083 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.5798 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.7865 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.4984 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -27.3124 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 174.1774 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 151.7854 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) -6.7248 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) -0.4271 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) -179.8367 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -179.4503 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) 1.1402 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 29.3087 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -167.6159 -DE/DX = 0.0 ! ! D15 D(1,2,3,18) -69.4845 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -150.0058 -DE/DX = 0.0 ! ! D17 D(11,2,3,7) 13.0695 -DE/DX = 0.0 ! ! D18 D(11,2,3,18) 111.201 -DE/DX = 0.0 ! ! D19 D(1,2,11,15) 179.5251 -DE/DX = 0.0 ! ! D20 D(1,2,11,16) -0.3546 -DE/DX = 0.0 ! ! D21 D(3,2,11,15) -1.2243 -DE/DX = 0.0 ! ! D22 D(3,2,11,16) 178.896 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -30.467 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 158.816 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) 167.1068 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) -3.6101 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 66.9668 -DE/DX = 0.0 ! ! D28 D(18,3,4,8) -103.7502 -DE/DX = 0.0 ! ! D29 D(2,3,18,17) 56.0094 -DE/DX = 0.0 ! ! D30 D(4,3,18,17) -64.1928 -DE/DX = 0.0 ! ! D31 D(7,3,18,17) 173.8101 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 1.285 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -171.3831 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) 172.0541 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -0.614 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1691 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -174.232 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -159.2464 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.6476 -DE/DX = 0.0 ! ! D40 D(19,17,18,3) -105.7142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730813 -0.836224 0.684145 2 6 0 1.414086 -0.082333 -0.400231 3 6 0 0.981999 1.332640 -0.556363 4 6 0 0.521539 2.036738 0.553722 5 6 0 -0.128546 1.311602 1.573391 6 6 0 -0.265705 -0.064046 1.458322 7 1 0 1.300537 1.855060 -1.460494 8 1 0 0.523423 3.121098 0.566736 9 1 0 -0.621883 1.851237 2.382362 10 1 0 -0.846706 -0.624608 2.191313 11 6 0 2.364696 -0.598737 -1.190946 12 6 0 0.996494 -2.119464 0.970500 13 1 0 1.721546 -2.714624 0.436063 14 1 0 0.497899 -2.667036 1.756658 15 1 0 2.849685 -0.043804 -1.981250 16 1 0 2.724007 -1.615202 -1.104511 17 16 0 -1.627746 -0.025531 -0.426769 18 8 0 -0.752968 0.853652 -1.218707 19 8 0 -1.976102 -1.396990 -0.605938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.511160 1.487691 0.000000 4 C 2.883524 2.489403 1.392863 0.000000 5 C 2.478389 2.866697 2.402000 1.410020 0.000000 6 C 1.479411 2.505245 2.750719 2.418955 1.387249 7 H 3.488132 2.211456 1.091715 2.167236 3.397364 8 H 3.964491 3.462697 2.161071 1.084440 2.170873 9 H 3.454877 3.953060 3.387844 2.164659 1.090423 10 H 2.192008 3.481572 3.837278 3.411239 2.155572 11 C 2.498387 1.339986 2.458610 3.658801 4.184162 12 C 1.341377 2.490621 3.774725 4.203962 3.660793 13 H 2.138103 2.779007 4.232279 4.901969 4.574588 14 H 2.134574 3.488876 4.645624 4.855213 4.031821 15 H 3.495980 2.135896 2.722710 4.021816 4.831403 16 H 2.789071 2.135788 3.467683 4.575726 4.886143 17 S 2.730229 3.042477 2.944859 3.135879 2.834813 18 O 2.945867 2.498418 1.917874 2.483056 2.897487 19 O 3.050600 3.641979 4.025382 4.401535 3.936929 6 7 8 9 10 6 C 0.000000 7 H 3.828259 0.000000 8 H 3.400410 2.513249 0.000000 9 H 2.156159 4.296889 2.494147 0.000000 10 H 1.090444 4.908675 4.306601 2.493362 0.000000 11 C 3.771408 2.688161 4.507428 5.262182 4.664058 12 C 2.460866 4.668942 5.277339 4.514307 2.668776 13 H 3.466951 4.965500 5.958878 5.488791 3.747664 14 H 2.729039 5.607463 5.909235 4.696830 2.483626 15 H 4.640767 2.505340 4.681916 5.889319 5.604544 16 H 4.232325 3.767719 5.483445 5.947223 4.959205 17 S 2.325985 3.630433 3.939016 3.524945 2.797011 18 O 2.871599 2.297425 3.155676 3.738992 3.717832 19 O 2.993888 4.694940 5.294894 4.616798 3.113956 11 12 13 14 15 11 C 0.000000 12 C 2.975976 0.000000 13 H 2.745501 1.079602 0.000000 14 H 4.056002 1.080035 1.800985 0.000000 15 H 1.080623 4.056539 3.774835 5.136555 0.000000 16 H 1.081562 2.746680 2.141734 3.774678 1.803818 17 S 4.105133 3.636420 4.381034 4.032774 4.739634 18 O 3.439481 4.085666 4.646943 4.776265 3.790252 19 O 4.452186 3.441432 4.061345 3.649049 5.197193 16 17 18 19 16 H 0.000000 17 S 4.682322 0.000000 18 O 4.265868 1.471518 0.000000 19 O 4.731513 1.426308 2.633806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776587 0.800198 0.682189 2 6 0 -1.419631 -0.004663 -0.390088 3 6 0 -0.903117 -1.392186 -0.535746 4 6 0 -0.393427 -2.055846 0.577734 5 6 0 0.217826 -1.282351 1.585817 6 6 0 0.270131 0.097881 1.456650 7 1 0 -1.195056 -1.942013 -1.432575 8 1 0 -0.329126 -3.138125 0.601116 9 1 0 0.748360 -1.782860 2.396401 10 1 0 0.820608 0.700054 2.180134 11 6 0 -2.405043 0.444999 -1.178967 12 6 0 -1.118137 2.067670 0.958145 13 1 0 -1.881559 2.612224 0.423180 14 1 0 -0.648775 2.652389 1.735498 15 1 0 -2.860404 -0.146281 -1.960492 16 1 0 -2.825078 1.438510 -1.099708 17 16 0 1.619771 0.123594 -0.437556 18 8 0 0.795109 -0.815068 -1.214866 19 8 0 1.882716 1.511867 -0.632268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954004 1.1016490 0.9365362 ********************************************************************** 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.930403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339789 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005673 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345790 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832230 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319846 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358027 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838875 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830059 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610826 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612421 Mulliken charges: 1 1 C 0.069597 2 C -0.021874 3 C 0.122741 4 C -0.339789 5 C -0.005673 6 C -0.345790 7 H 0.143174 8 H 0.166727 9 H 0.136609 10 H 0.167770 11 C -0.319846 12 C -0.358027 13 H 0.158951 14 H 0.161016 15 H 0.156597 16 H 0.161125 17 S 1.169941 18 O -0.610826 19 O -0.612421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069597 2 C -0.021874 3 C 0.265915 4 C -0.173063 5 C 0.130937 6 C -0.178020 11 C -0.002124 12 C -0.038061 17 S 1.169941 18 O -0.610826 19 O -0.612421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4845 Tot= 1.9349 N-N= 3.495555648053D+02 E-N=-6.274448430453D+02 KE=-3.453930719877D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FTS|RPM6|ZDO|C8H8O2S1|SR2815|22-Feb-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,0.7308129196,-0.8362235468,0.6 841450634|C,1.4140855047,-0.0823326633,-0.4002313318|C,0.9819994702,1. 3326402482,-0.5563631194|C,0.5215387689,2.0367375747,0.5537224797|C,-0 .1285460262,1.3116023033,1.5733909528|C,-0.2657051009,-0.0640457543,1. 4583219465|H,1.3005371158,1.8550599598,-1.4604937579|H,0.5234226467,3. 1210978199,0.5667364062|H,-0.6218833758,1.8512372517,2.3823619117|H,-0 .8467059025,-0.6246078452,2.19131262|C,2.3646955801,-0.598737423,-1.19 09456214|C,0.996493797,-2.1194640247,0.9705002268|H,1.7215458253,-2.71 4624167,0.4360627626|H,0.4978993956,-2.6670357176,1.7566578401|H,2.849 6851676,-0.0438038275,-1.981249859|H,2.7240065433,-1.6152020044,-1.104 5108863|S,-1.627745573,-0.0255306333,-0.4267693099|O,-0.7529678142,0.8 536524162,-1.2187073573|O,-1.9761019423,-1.3969899667,-0.6059379668||V ersion=EM64W-G09RevD.01|State=1-A|HF=0.0095354|RMSD=9.102e-009|RMSF=4. 003e-006|Dipole=0.2715544,0.4140837,0.578203|PG=C01 [X(C8H8O2S1)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:29:19 2018. 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7308129196,-0.8362235468,0.6841450634 C,0,1.4140855047,-0.0823326633,-0.4002313318 C,0,0.9819994702,1.3326402482,-0.5563631194 C,0,0.5215387689,2.0367375747,0.5537224797 C,0,-0.1285460262,1.3116023033,1.5733909528 C,0,-0.2657051009,-0.0640457543,1.4583219465 H,0,1.3005371158,1.8550599598,-1.4604937579 H,0,0.5234226467,3.1210978199,0.5667364062 H,0,-0.6218833758,1.8512372517,2.3823619117 H,0,-0.8467059025,-0.6246078452,2.19131262 C,0,2.3646955801,-0.598737423,-1.1909456214 C,0,0.996493797,-2.1194640247,0.9705002268 H,0,1.7215458253,-2.714624167,0.4360627626 H,0,0.4978993956,-2.6670357176,1.7566578401 H,0,2.8496851676,-0.0438038275,-1.981249859 H,0,2.7240065433,-1.6152020044,-1.1045108863 S,0,-1.627745573,-0.0255306333,-0.4267693099 O,0,-0.7529678142,0.8536524162,-1.2187073573 O,0,-1.9761019423,-1.3969899667,-0.6059379668 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4794 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3414 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4877 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.34 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3929 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0917 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.9179 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.41 calculate D2E/DX2 analytically ! ! R10 R(4,8) 1.0844 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,9) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(6,10) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0806 calculate D2E/DX2 analytically ! ! R15 R(11,16) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0796 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.08 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.4715 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.4263 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 115.2463 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 123.3458 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 121.4013 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 115.1691 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 124.1194 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.7077 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.549 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 117.2139 calculate D2E/DX2 analytically ! ! A9 A(2,3,18) 93.5227 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 120.9706 calculate D2E/DX2 analytically ! ! A11 A(4,3,18) 95.8792 calculate D2E/DX2 analytically ! ! A12 A(7,3,18) 95.5924 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 117.956 calculate D2E/DX2 analytically ! ! A14 A(3,4,8) 120.9611 calculate D2E/DX2 analytically ! ! A15 A(5,4,8) 120.4215 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.7075 calculate D2E/DX2 analytically ! ! A17 A(4,5,9) 119.3791 calculate D2E/DX2 analytically ! ! A18 A(6,5,9) 120.501 calculate D2E/DX2 analytically ! ! A19 A(1,6,5) 119.6297 calculate D2E/DX2 analytically ! ! A20 A(1,6,10) 116.2533 calculate D2E/DX2 analytically ! ! A21 A(5,6,10) 120.4437 calculate D2E/DX2 analytically ! ! A22 A(2,11,15) 123.5073 calculate D2E/DX2 analytically ! ! A23 A(2,11,16) 123.4155 calculate D2E/DX2 analytically ! ! A24 A(15,11,16) 113.0771 calculate D2E/DX2 analytically ! ! A25 A(1,12,13) 123.6918 calculate D2E/DX2 analytically ! ! A26 A(1,12,14) 123.2968 calculate D2E/DX2 analytically ! ! A27 A(13,12,14) 113.0091 calculate D2E/DX2 analytically ! ! A28 A(18,17,19) 130.6985 calculate D2E/DX2 analytically ! ! A29 A(3,18,17) 120.0751 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.7083 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 178.5798 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) -179.7865 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) -0.4984 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -27.3124 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 174.1774 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 151.7854 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,10) -6.7248 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,13) -0.4271 calculate D2E/DX2 analytically ! ! D10 D(2,1,12,14) -179.8367 calculate D2E/DX2 analytically ! ! D11 D(6,1,12,13) -179.4503 calculate D2E/DX2 analytically ! ! D12 D(6,1,12,14) 1.1402 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 29.3087 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) -167.6159 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,18) -69.4845 calculate D2E/DX2 analytically ! ! D16 D(11,2,3,4) -150.0058 calculate D2E/DX2 analytically ! ! D17 D(11,2,3,7) 13.0695 calculate D2E/DX2 analytically ! ! D18 D(11,2,3,18) 111.201 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,15) 179.5251 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,16) -0.3546 calculate D2E/DX2 analytically ! ! D21 D(3,2,11,15) -1.2243 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,16) 178.896 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) -30.467 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,8) 158.816 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,5) 167.1068 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,8) -3.6101 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 66.9668 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,8) -103.7502 calculate D2E/DX2 analytically ! ! D29 D(2,3,18,17) 56.0094 calculate D2E/DX2 analytically ! ! D30 D(4,3,18,17) -64.1928 calculate D2E/DX2 analytically ! ! D31 D(7,3,18,17) 173.8101 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) 1.285 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,9) -171.3831 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,6) 172.0541 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,9) -0.614 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,1) 28.1691 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,10) -174.232 calculate D2E/DX2 analytically ! ! D38 D(9,5,6,1) -159.2464 calculate D2E/DX2 analytically ! ! D39 D(9,5,6,10) -1.6476 calculate D2E/DX2 analytically ! ! D40 D(19,17,18,3) -105.7142 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.730813 -0.836224 0.684145 2 6 0 1.414086 -0.082333 -0.400231 3 6 0 0.981999 1.332640 -0.556363 4 6 0 0.521539 2.036738 0.553722 5 6 0 -0.128546 1.311602 1.573391 6 6 0 -0.265705 -0.064046 1.458322 7 1 0 1.300537 1.855060 -1.460494 8 1 0 0.523423 3.121098 0.566736 9 1 0 -0.621883 1.851237 2.382362 10 1 0 -0.846706 -0.624608 2.191313 11 6 0 2.364696 -0.598737 -1.190946 12 6 0 0.996494 -2.119464 0.970500 13 1 0 1.721546 -2.714624 0.436063 14 1 0 0.497899 -2.667036 1.756658 15 1 0 2.849685 -0.043804 -1.981250 16 1 0 2.724007 -1.615202 -1.104511 17 16 0 -1.627746 -0.025531 -0.426769 18 8 0 -0.752968 0.853652 -1.218707 19 8 0 -1.976102 -1.396990 -0.605938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486972 0.000000 3 C 2.511160 1.487691 0.000000 4 C 2.883524 2.489403 1.392863 0.000000 5 C 2.478389 2.866697 2.402000 1.410020 0.000000 6 C 1.479411 2.505245 2.750719 2.418955 1.387249 7 H 3.488132 2.211456 1.091715 2.167236 3.397364 8 H 3.964491 3.462697 2.161071 1.084440 2.170873 9 H 3.454877 3.953060 3.387844 2.164659 1.090423 10 H 2.192008 3.481572 3.837278 3.411239 2.155572 11 C 2.498387 1.339986 2.458610 3.658801 4.184162 12 C 1.341377 2.490621 3.774725 4.203962 3.660793 13 H 2.138103 2.779007 4.232279 4.901969 4.574588 14 H 2.134574 3.488876 4.645624 4.855213 4.031821 15 H 3.495980 2.135896 2.722710 4.021816 4.831403 16 H 2.789071 2.135788 3.467683 4.575726 4.886143 17 S 2.730229 3.042477 2.944859 3.135879 2.834813 18 O 2.945867 2.498418 1.917874 2.483056 2.897487 19 O 3.050600 3.641979 4.025382 4.401535 3.936929 6 7 8 9 10 6 C 0.000000 7 H 3.828259 0.000000 8 H 3.400410 2.513249 0.000000 9 H 2.156159 4.296889 2.494147 0.000000 10 H 1.090444 4.908675 4.306601 2.493362 0.000000 11 C 3.771408 2.688161 4.507428 5.262182 4.664058 12 C 2.460866 4.668942 5.277339 4.514307 2.668776 13 H 3.466951 4.965500 5.958878 5.488791 3.747664 14 H 2.729039 5.607463 5.909235 4.696830 2.483626 15 H 4.640767 2.505340 4.681916 5.889319 5.604544 16 H 4.232325 3.767719 5.483445 5.947223 4.959205 17 S 2.325985 3.630433 3.939016 3.524945 2.797011 18 O 2.871599 2.297425 3.155676 3.738992 3.717832 19 O 2.993888 4.694940 5.294894 4.616798 3.113956 11 12 13 14 15 11 C 0.000000 12 C 2.975976 0.000000 13 H 2.745501 1.079602 0.000000 14 H 4.056002 1.080035 1.800985 0.000000 15 H 1.080623 4.056539 3.774835 5.136555 0.000000 16 H 1.081562 2.746680 2.141734 3.774678 1.803818 17 S 4.105133 3.636420 4.381034 4.032774 4.739634 18 O 3.439481 4.085666 4.646943 4.776265 3.790252 19 O 4.452186 3.441432 4.061345 3.649049 5.197193 16 17 18 19 16 H 0.000000 17 S 4.682322 0.000000 18 O 4.265868 1.471518 0.000000 19 O 4.731513 1.426308 2.633806 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.776587 0.800198 0.682189 2 6 0 -1.419631 -0.004663 -0.390088 3 6 0 -0.903117 -1.392186 -0.535746 4 6 0 -0.393427 -2.055846 0.577734 5 6 0 0.217826 -1.282351 1.585817 6 6 0 0.270131 0.097881 1.456650 7 1 0 -1.195056 -1.942013 -1.432575 8 1 0 -0.329126 -3.138125 0.601116 9 1 0 0.748360 -1.782860 2.396401 10 1 0 0.820608 0.700054 2.180134 11 6 0 -2.405043 0.444999 -1.178967 12 6 0 -1.118137 2.067670 0.958145 13 1 0 -1.881559 2.612224 0.423180 14 1 0 -0.648775 2.652389 1.735498 15 1 0 -2.860404 -0.146281 -1.960492 16 1 0 -2.825078 1.438510 -1.099708 17 16 0 1.619771 0.123594 -0.437556 18 8 0 0.795109 -0.815068 -1.214866 19 8 0 1.882716 1.511867 -0.632268 --------------------------------------------------------------------- Rotational constants (GHZ): 1.2954004 1.1016490 0.9365362 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 349.5555648053 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\sr2815\Computational Lab - Transition States & Reactivity\Exercise 3\DISFAVOURED_DA_Exo_TS_OptFreq_PM6.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) = 0.953540892709E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0003 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=3.00D-01 Max=3.33D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=9.18D-02 Max=9.82D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.44D-02 Max=2.81D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=7.77D-03 Max=6.28D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=2.14D-03 Max=1.99D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=6.02D-04 Max=4.57D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.71D-04 Max=1.80D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.71D-05 Max=4.49D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=1.23D-05 Max=1.19D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 50 RMS=3.18D-06 Max=2.30D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 26 RMS=7.24D-07 Max=6.44D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.21D-07 Max=1.31D-06 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=2.78D-08 Max=2.85D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=6.26D-09 Max=4.34D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 105.38 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 -- -1.16841 -1.10720 -1.07131 -1.01436 -0.99006 Alpha occ. eigenvalues -- -0.89903 -0.84810 -0.77213 -0.74855 -0.71659 Alpha occ. eigenvalues -- -0.63358 -0.60732 -0.60120 -0.58672 -0.54654 Alpha occ. eigenvalues -- -0.53933 -0.52507 -0.51867 -0.51034 -0.49099 Alpha occ. eigenvalues -- -0.47188 -0.45401 -0.44349 -0.43331 -0.42618 Alpha occ. eigenvalues -- -0.40268 -0.36912 -0.35011 -0.30768 Alpha virt. eigenvalues -- -0.03077 -0.01505 0.02235 0.02839 0.04469 Alpha virt. eigenvalues -- 0.08418 0.10159 0.13393 0.13873 0.15207 Alpha virt. eigenvalues -- 0.16633 0.17305 0.18841 0.19593 0.20803 Alpha virt. eigenvalues -- 0.20986 0.21169 0.21469 0.21973 0.22278 Alpha virt. eigenvalues -- 0.22700 0.22841 0.23894 0.27505 0.28504 Alpha virt. eigenvalues -- 0.29044 0.29772 0.32660 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.930403 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.021874 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.877259 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.339789 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.005673 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.345790 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.856826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.833273 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863391 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.832230 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.319846 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.358027 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.841049 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.838984 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.843403 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.838875 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.830059 0.000000 18 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.610826 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 H 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 S 0.000000 18 O 0.000000 19 O 6.612421 Mulliken charges: 1 1 C 0.069597 2 C -0.021874 3 C 0.122741 4 C -0.339789 5 C -0.005673 6 C -0.345790 7 H 0.143174 8 H 0.166727 9 H 0.136609 10 H 0.167770 11 C -0.319846 12 C -0.358027 13 H 0.158951 14 H 0.161016 15 H 0.156597 16 H 0.161125 17 S 1.169941 18 O -0.610826 19 O -0.612421 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069597 2 C -0.021874 3 C 0.265915 4 C -0.173063 5 C 0.130936 6 C -0.178020 11 C -0.002124 12 C -0.038061 17 S 1.169941 18 O -0.610826 19 O -0.612421 APT charges: 1 1 C 0.124554 2 C -0.021350 3 C 0.317555 4 C -0.749237 5 C 0.315967 6 C -0.604718 7 H 0.142617 8 H 0.217135 9 H 0.156106 10 H 0.180115 11 C -0.384165 12 C -0.441910 13 H 0.158402 14 H 0.213622 15 H 0.211952 16 H 0.162698 17 S 1.197210 18 O -0.518498 19 O -0.678051 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.124554 2 C -0.021350 3 C 0.460172 4 C -0.532102 5 C 0.472073 6 C -0.424603 11 C -0.009515 12 C -0.069887 17 S 1.197210 18 O -0.518498 19 O -0.678051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6153 Y= -1.0779 Z= 1.4845 Tot= 1.9349 N-N= 3.495555648053D+02 E-N=-6.274448430191D+02 KE=-3.453930719953D+01 Exact polarizability: 93.826 11.179 130.089 19.071 6.236 92.230 Approx polarizability: 69.723 17.884 123.314 17.775 5.518 75.234 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 --- -482.8383 -1.6420 -1.3619 -0.0459 0.0472 0.4075 Low frequencies --- 1.9240 53.3871 97.5747 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 31.9007169 14.0364944 46.6126361 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 -- -482.8383 53.3871 97.5747 Red. masses -- 9.3138 4.0847 6.4758 Frc consts -- 1.2793 0.0069 0.0363 IR Inten -- 36.8286 0.2384 1.9932 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 -0.01 -0.01 0.07 0.11 -0.02 -0.01 2 6 0.02 0.04 -0.02 0.07 0.04 -0.02 0.06 0.00 0.00 3 6 0.45 0.19 -0.25 -0.02 0.00 0.06 0.02 -0.01 -0.03 4 6 0.07 0.02 0.07 -0.02 0.01 0.07 -0.05 -0.06 -0.03 5 6 -0.02 -0.07 -0.05 0.04 0.01 0.03 -0.07 -0.11 0.02 6 6 0.24 0.05 -0.29 0.05 0.01 0.01 -0.02 -0.11 0.07 7 1 0.31 0.08 -0.14 -0.06 -0.03 0.08 0.03 0.03 -0.06 8 1 -0.28 0.01 0.07 -0.07 0.01 0.10 -0.07 -0.07 -0.07 9 1 -0.22 0.06 0.16 0.07 0.02 0.01 -0.13 -0.16 0.03 10 1 0.11 -0.02 -0.13 0.08 0.02 -0.03 -0.04 -0.16 0.13 11 6 -0.02 -0.02 0.01 0.25 0.14 -0.19 0.07 0.05 0.02 12 6 -0.01 0.00 0.02 -0.15 -0.08 0.21 0.32 0.06 -0.14 13 1 -0.05 -0.01 0.06 -0.21 -0.10 0.28 0.45 0.16 -0.24 14 1 0.01 0.01 0.00 -0.21 -0.12 0.28 0.38 0.05 -0.17 15 1 0.03 0.00 -0.03 0.32 0.17 -0.25 0.04 0.07 0.01 16 1 -0.11 -0.06 0.09 0.35 0.19 -0.28 0.10 0.06 0.04 17 16 -0.07 -0.02 0.13 -0.02 -0.01 -0.04 -0.03 0.06 0.05 18 8 -0.36 -0.13 0.14 0.00 -0.09 0.02 0.10 -0.09 0.08 19 8 -0.04 -0.01 -0.01 -0.13 0.00 -0.14 -0.41 0.12 -0.07 4 5 6 A A A Frequencies -- 146.6857 181.2549 222.1806 Red. masses -- 6.8155 10.3151 5.5500 Frc consts -- 0.0864 0.1997 0.1614 IR Inten -- 5.2176 0.3201 14.9057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 0.02 0.10 -0.08 -0.06 0.05 0.12 2 6 -0.01 0.07 -0.03 -0.01 0.07 -0.04 0.08 0.05 0.04 3 6 0.04 0.09 -0.12 -0.04 0.06 0.00 0.22 0.10 -0.07 4 6 -0.08 0.05 -0.10 0.03 0.12 -0.01 0.22 0.05 -0.09 5 6 -0.12 0.01 -0.04 0.12 0.16 -0.09 -0.03 0.02 0.09 6 6 -0.06 0.01 0.00 0.11 0.14 -0.15 -0.22 0.03 0.28 7 1 0.12 0.16 -0.19 -0.07 0.04 0.02 0.19 0.12 -0.08 8 1 -0.10 0.04 -0.13 0.04 0.12 0.03 0.38 0.06 -0.21 9 1 -0.18 -0.04 -0.03 0.20 0.18 -0.12 -0.07 0.00 0.10 10 1 -0.07 -0.03 0.04 0.18 0.20 -0.24 -0.30 0.02 0.34 11 6 -0.20 0.00 0.17 -0.11 0.03 0.06 0.06 0.00 0.04 12 6 -0.14 -0.02 0.13 -0.12 0.04 0.03 -0.03 0.10 -0.01 13 1 -0.16 -0.01 0.17 -0.23 -0.02 0.13 0.11 0.12 -0.20 14 1 -0.21 -0.07 0.21 -0.11 0.05 0.02 -0.15 0.11 0.04 15 1 -0.24 0.01 0.18 -0.18 0.00 0.12 0.17 0.02 -0.03 16 1 -0.32 -0.06 0.32 -0.13 0.02 0.09 -0.07 -0.06 0.13 17 16 0.14 -0.01 0.08 0.14 -0.21 -0.03 -0.05 -0.10 -0.05 18 8 0.25 -0.14 0.13 0.14 -0.14 -0.12 -0.04 -0.03 -0.16 19 8 0.00 -0.03 -0.33 -0.39 -0.03 0.39 -0.05 -0.11 -0.04 7 8 9 A A A Frequencies -- 252.8427 296.5423 327.8687 Red. masses -- 4.6269 11.4246 3.0713 Frc consts -- 0.1743 0.5919 0.1945 IR Inten -- 13.9149 40.5945 16.2969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.01 0.03 0.02 -0.02 -0.01 0.02 -0.06 0.02 2 6 -0.13 -0.01 0.05 -0.03 -0.01 0.02 0.01 -0.05 0.02 3 6 -0.13 0.00 0.03 -0.01 0.00 0.05 0.03 -0.03 -0.01 4 6 0.18 -0.01 -0.12 -0.07 0.00 0.07 -0.02 -0.03 0.03 5 6 0.24 0.00 -0.16 -0.13 -0.01 0.11 -0.02 -0.04 0.03 6 6 -0.02 0.02 -0.03 0.03 -0.02 -0.01 0.01 -0.03 0.04 7 1 -0.21 0.01 0.05 0.11 0.00 0.01 0.04 -0.03 -0.02 8 1 0.38 -0.01 -0.24 -0.13 0.00 0.10 -0.06 -0.03 0.04 9 1 0.47 0.01 -0.30 -0.29 -0.01 0.22 -0.05 -0.05 0.04 10 1 -0.10 0.04 0.03 0.02 -0.02 0.00 0.00 -0.03 0.04 11 6 0.00 0.11 -0.05 0.00 -0.15 -0.10 0.04 0.19 0.12 12 6 0.00 0.04 -0.10 0.04 -0.03 0.06 -0.16 -0.06 -0.20 13 1 -0.01 0.02 -0.12 0.01 -0.01 0.12 -0.19 -0.27 -0.37 14 1 0.07 0.11 -0.20 0.10 -0.06 0.04 -0.32 0.15 -0.26 15 1 0.02 0.18 -0.11 0.11 -0.27 -0.07 -0.10 0.40 0.06 16 1 0.11 0.16 -0.08 -0.05 -0.16 -0.27 0.21 0.25 0.31 17 16 -0.01 -0.05 0.17 0.27 -0.12 0.13 0.09 0.00 -0.06 18 8 -0.04 0.03 0.08 -0.21 0.50 -0.21 -0.08 0.03 0.07 19 8 -0.02 -0.07 -0.10 -0.20 -0.04 -0.21 -0.02 0.03 0.01 10 11 12 A A A Frequencies -- 335.0029 401.4671 427.4391 Red. masses -- 7.2736 2.5834 3.0207 Frc consts -- 0.4809 0.2453 0.3252 IR Inten -- 72.0451 0.0321 2.6789 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.11 -0.06 -0.07 -0.11 -0.17 -0.04 0.16 2 6 0.15 -0.04 -0.07 -0.11 -0.08 -0.06 -0.14 -0.07 0.18 3 6 -0.01 -0.09 -0.01 0.02 -0.06 0.00 0.05 0.02 -0.01 4 6 0.01 0.02 0.03 0.16 0.02 0.00 -0.05 -0.01 0.03 5 6 -0.04 0.05 0.06 -0.08 0.06 0.12 -0.06 0.00 0.01 6 6 0.15 0.03 -0.06 -0.04 0.03 -0.05 0.05 0.01 -0.10 7 1 0.01 -0.11 0.01 0.07 -0.12 0.03 0.16 0.08 -0.08 8 1 0.00 0.02 0.12 0.40 0.03 -0.05 -0.10 -0.02 0.05 9 1 -0.19 0.05 0.16 -0.27 0.14 0.28 -0.11 0.02 0.05 10 1 0.15 0.05 -0.07 -0.09 0.11 -0.07 0.17 0.00 -0.19 11 6 0.03 0.11 0.16 -0.06 0.13 -0.02 0.06 0.02 -0.01 12 6 -0.08 -0.08 -0.06 0.10 -0.07 0.07 0.01 0.05 -0.04 13 1 -0.17 -0.21 -0.08 0.07 0.10 0.30 -0.17 -0.05 0.12 14 1 -0.24 -0.02 -0.02 0.32 -0.24 0.07 0.36 0.24 -0.39 15 1 -0.26 0.23 0.25 -0.21 0.30 -0.05 0.38 0.19 -0.32 16 1 0.21 0.19 0.31 0.15 0.21 0.11 -0.09 -0.05 0.14 17 16 -0.21 -0.01 0.19 0.02 0.00 -0.02 0.00 0.01 0.00 18 8 0.16 0.08 -0.30 -0.01 -0.01 0.02 0.12 -0.02 -0.12 19 8 0.01 -0.08 -0.07 0.00 0.01 0.01 0.02 0.01 0.00 13 14 15 A A A Frequencies -- 455.3202 490.9901 550.0975 Red. masses -- 2.7434 3.6158 3.3723 Frc consts -- 0.3351 0.5136 0.6012 IR Inten -- 7.1865 3.2497 3.2733 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.13 0.01 0.12 -0.11 0.04 -0.06 0.06 -0.01 2 6 -0.02 0.00 -0.13 -0.12 0.12 0.01 -0.07 0.10 -0.01 3 6 0.08 0.04 -0.03 -0.07 0.17 0.01 0.08 0.10 0.17 4 6 -0.11 0.10 0.12 0.06 0.17 -0.05 0.06 -0.12 0.10 5 6 0.17 0.01 0.02 0.00 -0.05 0.15 0.04 -0.17 0.09 6 6 -0.05 0.00 0.08 0.16 -0.06 0.09 -0.06 -0.14 -0.14 7 1 0.16 -0.07 0.01 -0.09 0.14 0.03 0.10 0.10 0.16 8 1 -0.42 0.08 0.26 0.19 0.16 -0.26 0.00 -0.13 -0.07 9 1 0.42 -0.03 -0.17 -0.21 -0.17 0.21 0.08 -0.03 0.13 10 1 -0.08 0.10 0.02 0.16 -0.03 0.05 -0.02 -0.13 -0.17 11 6 -0.08 0.06 -0.03 -0.10 -0.01 -0.12 -0.07 0.06 -0.04 12 6 0.07 -0.09 -0.01 -0.01 -0.14 -0.08 -0.05 0.07 -0.02 13 1 0.26 0.07 -0.12 -0.18 -0.39 -0.10 0.23 0.20 -0.30 14 1 0.04 -0.21 0.10 -0.04 0.09 -0.24 -0.34 -0.04 0.24 15 1 0.01 0.21 -0.20 0.06 -0.19 -0.08 -0.31 -0.09 0.21 16 1 -0.22 -0.02 0.24 -0.23 -0.06 -0.32 0.15 0.18 -0.31 17 16 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.01 0.00 18 8 0.02 0.01 -0.05 0.03 -0.03 0.01 0.06 -0.02 -0.08 19 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.00 16 17 18 A A A Frequencies -- 596.8294 603.7248 720.9661 Red. masses -- 1.1844 1.4057 3.5495 Frc consts -- 0.2486 0.3019 1.0871 IR Inten -- 5.4577 5.3253 5.5950 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.04 -0.04 -0.05 0.06 0.22 0.08 -0.20 2 6 0.00 -0.01 0.01 -0.05 -0.06 0.07 -0.24 -0.09 0.20 3 6 -0.05 -0.02 0.00 0.02 0.00 -0.07 0.07 0.03 0.02 4 6 0.02 0.02 -0.02 -0.04 0.05 -0.02 -0.04 -0.05 0.02 5 6 -0.04 0.02 0.01 -0.01 0.05 -0.03 0.02 0.02 -0.07 6 6 0.06 0.02 -0.04 0.03 0.05 0.03 -0.02 0.03 0.07 7 1 -0.09 -0.02 0.01 0.13 0.04 -0.13 0.32 0.15 -0.14 8 1 0.13 0.02 -0.04 -0.03 0.05 0.02 -0.10 -0.05 0.05 9 1 -0.11 0.02 0.05 0.01 0.00 -0.07 0.06 0.02 -0.09 10 1 0.15 0.03 -0.12 0.08 0.05 -0.02 -0.27 -0.03 0.31 11 6 0.01 -0.01 0.01 0.02 -0.01 0.00 0.00 0.03 -0.03 12 6 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 -0.03 0.01 13 1 0.43 0.19 -0.42 0.21 0.07 -0.19 0.03 -0.02 -0.03 14 1 -0.39 -0.18 0.36 -0.12 -0.09 0.13 -0.30 -0.17 0.30 15 1 0.24 0.09 -0.20 -0.37 -0.21 0.38 0.30 0.16 -0.31 16 1 -0.20 -0.12 0.20 0.48 0.21 -0.43 -0.06 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 8 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.03 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 779.3189 823.6061 840.7450 Red. masses -- 1.4029 5.1097 2.8439 Frc consts -- 0.5020 2.0421 1.1844 IR Inten -- 112.2455 0.7730 1.6243 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.01 0.00 0.12 -0.12 -0.04 -0.10 -0.09 2 6 0.01 0.00 -0.02 -0.02 -0.14 0.10 0.09 0.04 0.10 3 6 0.03 0.00 0.01 -0.08 -0.03 -0.18 -0.01 0.15 0.07 4 6 -0.06 -0.01 0.02 0.00 0.30 -0.04 -0.06 0.05 0.02 5 6 -0.03 0.01 0.04 0.14 -0.15 0.23 -0.04 0.03 -0.01 6 6 0.00 -0.02 0.00 -0.09 -0.17 -0.09 -0.12 0.01 -0.11 7 1 0.49 0.13 -0.21 -0.19 -0.15 -0.06 -0.17 0.21 0.08 8 1 0.44 0.01 -0.22 -0.25 0.26 -0.07 0.30 0.07 -0.31 9 1 0.35 -0.04 -0.23 0.13 -0.26 0.14 0.22 0.12 -0.13 10 1 0.37 0.03 -0.33 0.05 -0.03 -0.30 -0.28 0.10 -0.06 11 6 0.00 0.00 -0.01 0.10 -0.08 0.06 0.12 -0.01 0.12 12 6 0.00 0.01 0.00 -0.06 0.12 0.00 0.00 -0.15 -0.07 13 1 -0.05 -0.02 0.03 -0.07 0.26 0.17 0.05 0.04 0.09 14 1 0.00 0.02 -0.01 -0.03 -0.04 0.11 0.21 -0.39 0.01 15 1 -0.01 0.02 -0.01 0.07 0.08 -0.03 0.29 -0.25 0.18 16 1 -0.03 -0.01 0.05 0.27 0.00 0.16 -0.01 -0.07 -0.04 17 16 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.01 18 8 0.02 0.07 0.08 0.00 0.01 0.03 -0.03 -0.04 -0.03 19 8 -0.02 -0.06 0.00 0.00 0.00 0.00 0.01 0.03 0.00 22 23 24 A A A Frequencies -- 856.1244 916.8238 947.1525 Red. masses -- 2.6352 1.4186 1.5576 Frc consts -- 1.1380 0.7026 0.8233 IR Inten -- 6.6266 2.7874 7.9029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.03 0.03 0.00 -0.03 0.00 0.00 0.01 2 6 0.01 0.03 0.05 -0.02 0.01 0.02 0.00 0.04 0.00 3 6 0.02 0.06 0.04 0.03 0.00 -0.01 -0.03 -0.12 -0.07 4 6 0.09 -0.02 -0.07 0.08 -0.04 -0.05 0.02 0.01 0.02 5 6 0.05 0.02 -0.04 -0.07 0.02 0.03 0.02 0.00 0.04 6 6 -0.03 0.00 -0.05 -0.07 0.01 0.06 -0.03 -0.02 -0.05 7 1 0.06 0.17 -0.04 -0.26 -0.04 0.10 0.29 -0.09 -0.18 8 1 -0.68 -0.04 0.28 -0.35 -0.05 0.21 0.06 0.01 0.19 9 1 -0.38 0.10 0.27 0.28 0.01 -0.21 0.06 0.08 0.06 10 1 -0.03 0.06 -0.10 0.56 0.07 -0.48 -0.18 0.02 0.04 11 6 0.03 0.01 0.03 -0.01 0.03 0.01 -0.01 0.13 0.06 12 6 0.00 -0.05 -0.03 0.01 -0.02 -0.01 0.02 0.00 0.03 13 1 0.05 0.04 0.01 -0.05 -0.03 0.06 -0.01 -0.14 -0.09 14 1 0.06 -0.15 0.02 0.01 -0.07 0.02 -0.08 0.14 -0.03 15 1 0.09 -0.11 0.08 0.09 -0.07 0.01 0.36 -0.39 0.17 16 1 -0.02 -0.01 -0.08 -0.09 0.00 -0.12 -0.42 -0.06 -0.45 17 16 -0.05 -0.01 -0.05 0.01 0.00 0.02 0.00 0.00 0.00 18 8 0.10 0.15 0.13 -0.02 -0.03 -0.02 -0.01 -0.01 0.00 19 8 -0.04 -0.14 0.01 0.01 0.04 -0.01 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 949.8974 980.5337 989.3760 Red. masses -- 1.5537 1.5751 1.5624 Frc consts -- 0.8260 0.8922 0.9011 IR Inten -- 4.4813 2.6688 47.8345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 -0.01 0.01 0.01 -0.01 0.00 0.01 2 6 0.01 0.01 -0.01 -0.02 0.00 0.00 0.03 0.01 -0.01 3 6 -0.01 -0.03 0.00 0.04 -0.02 -0.03 -0.12 0.01 0.06 4 6 -0.02 -0.03 0.00 0.03 0.00 -0.01 0.10 0.01 -0.05 5 6 0.05 -0.03 -0.01 -0.12 0.00 0.07 -0.05 0.00 0.05 6 6 0.08 0.01 0.10 0.11 0.00 -0.03 0.03 0.00 -0.02 7 1 0.16 0.02 -0.09 -0.31 -0.15 0.18 0.62 0.27 -0.35 8 1 0.06 -0.03 -0.04 -0.05 0.00 0.08 -0.39 -0.01 0.15 9 1 -0.23 -0.15 0.10 0.52 -0.09 -0.39 0.24 -0.01 -0.14 10 1 0.19 -0.03 0.02 -0.31 -0.12 0.39 -0.16 -0.01 0.14 11 6 -0.01 0.05 0.01 -0.02 0.02 0.00 0.02 -0.04 -0.02 12 6 -0.11 0.03 -0.10 -0.04 0.01 -0.02 -0.01 -0.01 0.00 13 1 0.04 0.56 0.33 0.07 0.21 0.04 0.03 0.05 0.00 14 1 0.30 -0.45 0.08 0.11 -0.11 -0.01 0.07 -0.02 -0.03 15 1 0.10 -0.12 0.06 0.03 -0.03 0.00 -0.11 0.08 -0.01 16 1 -0.15 -0.02 -0.13 -0.03 0.02 -0.11 0.07 -0.02 0.20 17 16 0.00 0.00 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.01 18 8 -0.01 -0.02 -0.01 0.04 0.04 0.03 -0.04 -0.04 -0.02 19 8 0.00 0.02 0.00 -0.01 -0.05 0.01 0.01 0.05 0.00 28 29 30 A A A Frequencies -- 1028.5603 1039.6176 1138.6184 Red. masses -- 1.3860 1.3606 1.5366 Frc consts -- 0.8639 0.8664 1.1738 IR Inten -- 34.0655 102.9097 7.8814 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.04 0.01 0.00 -0.01 -0.03 0.00 -0.04 2 6 0.02 0.01 -0.02 0.04 0.02 -0.03 0.01 0.02 0.01 3 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 -0.06 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 -0.12 -0.02 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.11 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.06 0.05 0.04 7 1 0.04 0.01 -0.02 0.06 0.01 -0.02 -0.33 0.47 -0.25 8 1 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.08 -0.12 -0.23 9 1 0.03 -0.01 -0.02 -0.02 0.00 0.01 0.11 0.05 0.10 10 1 -0.06 -0.01 0.06 0.03 0.01 -0.03 -0.27 0.59 -0.16 11 6 -0.04 -0.02 0.04 -0.11 -0.06 0.11 0.00 0.00 0.00 12 6 0.11 0.05 -0.11 -0.04 -0.02 0.04 0.01 0.01 0.02 13 1 -0.45 -0.20 0.43 0.15 0.07 -0.15 0.00 -0.02 -0.02 14 1 -0.44 -0.22 0.43 0.16 0.07 -0.15 -0.06 0.09 -0.01 15 1 0.14 0.08 -0.14 0.44 0.23 -0.43 -0.02 0.03 -0.01 16 1 0.16 0.08 -0.14 0.45 0.22 -0.42 0.00 0.00 -0.01 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 31 32 33 A A A Frequencies -- 1146.1860 1168.0757 1182.6676 Red. masses -- 1.4809 9.6171 1.0942 Frc consts -- 1.1463 7.7310 0.9017 IR Inten -- 31.9667 180.9336 7.8248 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 0.06 -0.01 0.00 -0.02 0.04 0.00 0.04 2 6 0.00 0.09 0.04 0.01 -0.04 -0.03 0.00 -0.03 -0.01 3 6 -0.02 -0.04 -0.08 -0.09 0.00 0.02 -0.01 0.00 -0.03 4 6 0.00 -0.02 0.03 0.03 -0.02 0.00 -0.01 -0.02 0.00 5 6 0.02 0.01 0.01 0.00 -0.03 0.03 0.00 0.00 0.02 6 6 -0.05 -0.04 -0.03 0.01 0.05 0.04 -0.01 0.02 0.00 7 1 -0.20 0.34 -0.24 0.24 -0.09 -0.03 0.07 -0.20 0.07 8 1 0.28 0.01 0.47 -0.31 -0.05 -0.52 -0.28 -0.05 -0.56 9 1 0.14 0.45 0.20 0.02 -0.03 0.00 0.21 0.62 0.26 10 1 0.07 -0.23 0.05 0.02 0.24 -0.15 0.09 -0.17 0.09 11 6 -0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 0.01 0.00 12 6 -0.03 -0.03 -0.04 0.00 0.01 0.03 -0.01 0.00 -0.01 13 1 0.01 0.08 0.05 0.03 0.00 -0.03 0.01 0.04 0.03 14 1 0.12 -0.18 0.02 0.00 0.10 -0.06 0.03 -0.05 0.01 15 1 -0.15 0.16 -0.08 0.09 -0.07 0.02 0.00 -0.01 0.00 16 1 0.07 0.02 0.07 -0.01 -0.01 0.00 -0.03 0.00 -0.03 17 16 0.01 0.03 0.00 0.12 0.32 0.03 -0.01 -0.01 0.00 18 8 0.00 -0.01 -0.01 -0.12 -0.15 -0.13 0.01 0.01 0.01 19 8 -0.01 -0.04 0.01 -0.10 -0.49 0.07 0.00 0.02 0.00 34 35 36 A A A Frequencies -- 1243.9555 1305.8651 1328.8548 Red. masses -- 1.3948 1.3363 1.2509 Frc consts -- 1.2717 1.3426 1.3015 IR Inten -- 0.6717 15.7660 19.1436 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.08 -0.03 -0.02 -0.04 0.06 -0.03 0.05 2 6 -0.01 0.11 0.06 -0.02 -0.05 -0.04 0.02 -0.08 -0.02 3 6 -0.01 -0.02 -0.04 -0.02 0.09 0.00 0.01 0.01 0.04 4 6 0.00 -0.02 -0.01 -0.02 -0.01 -0.05 0.01 0.04 0.01 5 6 -0.01 -0.02 -0.01 -0.02 -0.04 -0.02 -0.02 0.01 -0.03 6 6 -0.03 -0.01 -0.02 0.05 -0.05 0.05 -0.02 -0.03 -0.02 7 1 0.25 -0.55 0.21 0.07 -0.14 0.10 -0.06 0.16 -0.04 8 1 0.02 -0.02 0.02 0.19 0.01 0.40 -0.02 0.03 -0.02 9 1 -0.02 -0.04 -0.02 0.13 0.39 0.15 -0.02 0.01 -0.03 10 1 -0.30 0.56 -0.27 -0.05 0.17 -0.06 -0.09 0.11 -0.08 11 6 -0.01 -0.03 -0.03 0.00 0.01 0.00 0.02 0.00 0.02 12 6 -0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 -0.03 -0.02 13 1 0.01 0.08 0.06 0.06 0.26 0.19 0.10 0.41 0.31 14 1 0.08 -0.13 0.02 -0.24 0.31 -0.09 -0.25 0.32 -0.11 15 1 -0.11 0.11 -0.05 0.24 -0.30 0.09 -0.25 0.34 -0.09 16 1 0.07 0.02 0.08 0.19 0.07 0.23 -0.32 -0.12 -0.40 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1344.5221 1371.1361 1433.9747 Red. masses -- 1.3759 2.4256 4.2645 Frc consts -- 1.4654 2.6867 5.1666 IR Inten -- 4.7600 26.3477 10.1374 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 0.04 -0.15 -0.03 -0.17 0.09 0.00 0.09 2 6 -0.03 0.06 0.00 0.02 0.19 0.12 0.00 -0.12 -0.05 3 6 0.02 -0.08 -0.01 -0.01 -0.03 -0.06 -0.12 0.23 -0.12 4 6 0.02 0.00 0.05 -0.01 -0.05 -0.02 -0.04 -0.21 -0.04 5 6 0.01 0.04 0.01 0.02 0.00 0.04 0.11 -0.02 0.19 6 6 -0.05 0.03 -0.04 0.04 0.04 0.04 -0.11 0.25 -0.11 7 1 -0.08 0.13 -0.09 0.17 -0.35 0.10 0.09 -0.31 0.10 8 1 -0.13 -0.02 -0.27 0.00 -0.04 -0.03 0.19 -0.15 0.34 9 1 -0.09 -0.26 -0.11 0.03 0.00 0.04 -0.05 -0.47 -0.03 10 1 0.05 -0.13 0.04 0.22 -0.33 0.18 0.17 -0.31 0.20 11 6 -0.04 0.01 -0.04 0.05 -0.06 0.02 0.02 0.00 0.02 12 6 0.01 -0.05 -0.02 0.04 -0.07 0.01 0.01 -0.03 -0.01 13 1 0.10 0.34 0.27 0.07 0.15 0.14 0.04 0.07 0.08 14 1 -0.24 0.27 -0.11 -0.31 0.36 -0.13 -0.01 0.01 -0.01 15 1 0.23 -0.33 0.07 -0.26 0.36 -0.07 0.00 0.01 0.00 16 1 0.28 0.12 0.36 -0.08 -0.07 -0.12 -0.06 -0.04 -0.10 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1491.2139 1600.3864 1761.1671 Red. masses -- 9.7058 8.6316 9.9172 Frc consts -- 12.7164 13.0254 18.1234 IR Inten -- 233.3306 50.8423 3.2497 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.07 -0.02 -0.01 -0.03 -0.15 0.63 0.15 2 6 0.03 -0.01 0.01 -0.01 -0.03 -0.02 -0.17 0.01 -0.17 3 6 -0.21 0.11 -0.22 -0.16 0.22 -0.26 0.00 -0.02 -0.01 4 6 0.26 0.06 0.51 0.13 -0.21 0.28 0.01 0.00 0.02 5 6 -0.18 -0.41 -0.25 0.02 0.46 -0.01 0.00 -0.02 -0.01 6 6 0.00 0.22 0.10 0.05 -0.43 0.05 0.04 -0.05 0.03 7 1 -0.09 0.15 -0.24 0.01 -0.16 -0.07 -0.04 0.02 -0.04 8 1 0.07 0.00 -0.07 -0.13 -0.15 -0.28 -0.01 -0.01 0.00 9 1 0.06 -0.01 -0.09 -0.18 -0.20 -0.21 0.00 0.00 0.03 10 1 0.07 0.28 -0.12 -0.13 -0.02 -0.12 -0.06 0.12 -0.03 11 6 0.02 -0.02 0.02 0.04 -0.02 0.03 0.12 -0.05 0.10 12 6 0.01 0.01 0.02 -0.02 0.06 0.01 0.13 -0.49 -0.11 13 1 -0.01 -0.07 -0.01 -0.05 0.00 -0.04 0.19 -0.14 0.14 14 1 -0.01 0.05 -0.01 0.03 0.00 0.03 -0.11 -0.15 -0.19 15 1 0.00 0.02 -0.01 0.00 0.02 0.02 0.06 0.02 0.07 16 1 -0.02 -0.03 -0.03 0.01 -0.04 -0.03 0.03 -0.08 -0.01 17 16 -0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.09 0.07 0.02 0.01 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1767.6233 2723.0393 2728.1420 Red. masses -- 9.8018 1.0946 1.0950 Frc consts -- 18.0442 4.7818 4.8015 IR Inten -- 3.6845 37.0368 40.8661 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.20 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.48 -0.24 0.38 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.06 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.01 7 1 0.07 -0.09 0.03 -0.04 -0.08 -0.13 0.00 0.00 0.00 8 1 0.01 0.02 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.02 0.03 10 1 -0.04 0.01 -0.03 -0.01 -0.01 -0.01 -0.06 -0.07 -0.08 11 6 -0.39 0.18 -0.31 0.00 -0.08 -0.04 0.00 0.01 0.00 12 6 0.05 -0.17 -0.03 -0.01 0.00 -0.01 -0.06 0.00 -0.06 13 1 0.07 -0.05 0.05 0.05 -0.04 0.04 0.50 -0.40 0.33 14 1 -0.07 -0.02 -0.08 0.03 0.04 0.05 0.26 0.40 0.47 15 1 -0.11 -0.17 -0.20 0.30 0.32 0.48 -0.03 -0.04 -0.05 16 1 -0.09 0.27 0.03 -0.31 0.65 0.02 0.03 -0.07 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2736.1250 2743.3494 2753.0305 Red. masses -- 1.0731 1.0700 1.0734 Frc consts -- 4.7334 4.7445 4.7933 IR Inten -- 96.1840 23.7551 127.2304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 5 6 0.00 0.00 0.00 -0.03 0.03 -0.04 -0.02 0.01 -0.03 6 6 0.00 0.00 -0.01 0.02 0.03 0.02 -0.03 -0.03 -0.04 7 1 0.26 0.49 0.80 0.03 0.05 0.09 -0.01 -0.02 -0.03 8 1 0.01 -0.14 0.00 -0.01 0.10 0.00 -0.01 0.23 -0.01 9 1 -0.02 0.02 -0.02 0.39 -0.37 0.61 0.25 -0.25 0.40 10 1 0.05 0.06 0.07 -0.28 -0.30 -0.36 0.41 0.45 0.53 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 13 1 0.01 -0.01 0.01 -0.05 0.04 -0.03 0.07 -0.05 0.05 14 1 0.01 0.01 0.02 -0.02 -0.04 -0.04 0.00 0.00 0.00 15 1 0.04 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.06 0.12 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2771.0393 2779.5099 2788.2664 Red. masses -- 1.0745 1.0551 1.0544 Frc consts -- 4.8613 4.8026 4.8297 IR Inten -- 213.3918 220.5048 122.7714 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.07 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 5 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 0.07 0.11 -0.01 -0.02 -0.04 0.01 0.02 0.03 8 1 -0.05 0.94 -0.03 0.01 -0.13 0.00 0.00 0.08 0.00 9 1 -0.10 0.10 -0.16 0.01 -0.01 0.01 -0.02 0.02 -0.04 10 1 -0.05 -0.06 -0.07 0.00 0.00 0.00 -0.03 -0.04 -0.05 11 6 0.01 0.00 0.01 0.04 -0.02 0.04 -0.02 0.01 -0.02 12 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.05 0.01 13 1 -0.02 0.02 -0.01 0.22 -0.16 0.15 0.43 -0.30 0.30 14 1 0.01 0.01 0.01 -0.15 -0.18 -0.24 -0.28 -0.35 -0.47 15 1 -0.05 -0.07 -0.09 -0.28 -0.35 -0.47 0.14 0.18 0.24 16 1 -0.04 0.11 0.01 -0.23 0.54 0.04 0.12 -0.28 -0.02 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 8 and mass 15.99491 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1393.191801638.217971927.03841 X 0.99024 -0.11601 0.07727 Y 0.11449 0.99314 0.02386 Z -0.07951 -0.01478 0.99672 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06217 0.05287 0.04495 Rotational constants (GHZ): 1.29540 1.10165 0.93654 1 imaginary frequencies ignored. Zero-point vibrational energy 344636.2 (Joules/Mol) 82.37003 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.81 140.39 211.05 260.79 319.67 (Kelvin) 363.78 426.66 471.73 481.99 577.62 614.99 655.10 706.42 791.47 858.70 868.62 1037.31 1121.26 1184.98 1209.64 1231.77 1319.10 1362.74 1366.69 1410.77 1423.49 1479.87 1495.78 1638.22 1649.10 1680.60 1701.59 1789.77 1878.85 1911.92 1934.46 1972.76 2063.17 2145.52 2302.60 2533.92 2543.21 3917.84 3925.18 3936.67 3947.06 3960.99 3986.90 3999.09 4011.69 Zero-point correction= 0.131265 (Hartree/Particle) Thermal correction to Energy= 0.141519 Thermal correction to Enthalpy= 0.142463 Thermal correction to Gibbs Free Energy= 0.095519 Sum of electronic and zero-point Energies= 0.140800 Sum of electronic and thermal Energies= 0.151054 Sum of electronic and thermal Enthalpies= 0.151999 Sum of electronic and thermal Free Energies= 0.105054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.805 38.811 98.802 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.865 Vibrational 87.027 32.850 27.672 Vibration 1 0.596 1.976 4.688 Vibration 2 0.603 1.951 3.502 Vibration 3 0.617 1.906 2.715 Vibration 4 0.630 1.865 2.315 Vibration 5 0.648 1.807 1.941 Vibration 6 0.664 1.758 1.711 Vibration 7 0.690 1.680 1.436 Vibration 8 0.711 1.620 1.271 Vibration 9 0.716 1.606 1.236 Vibration 10 0.767 1.467 0.957 Vibration 11 0.789 1.411 0.867 Vibration 12 0.814 1.349 0.780 Vibration 13 0.847 1.270 0.681 Vibration 14 0.905 1.139 0.544 Vibration 15 0.955 1.039 0.455 Vibration 16 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.115979D-43 -43.935621 -101.165505 Total V=0 0.276670D+17 16.441962 37.859017 Vib (Bot) 0.180461D-57 -57.743618 -132.959593 Vib (Bot) 1 0.387084D+01 0.587806 1.353472 Vib (Bot) 2 0.210426D+01 0.323100 0.743966 Vib (Bot) 3 0.138364D+01 0.141025 0.324721 Vib (Bot) 4 0.110763D+01 0.044395 0.102224 Vib (Bot) 5 0.889467D+00 -0.050870 -0.117133 Vib (Bot) 6 0.770865D+00 -0.113022 -0.260242 Vib (Bot) 7 0.642557D+00 -0.192088 -0.442300 Vib (Bot) 8 0.570626D+00 -0.243648 -0.561020 Vib (Bot) 9 0.556020D+00 -0.254909 -0.586950 Vib (Bot) 10 0.443485D+00 -0.353121 -0.813091 Vib (Bot) 11 0.408447D+00 -0.388864 -0.895393 Vib (Bot) 12 0.374999D+00 -0.425970 -0.980831 Vib (Bot) 13 0.337405D+00 -0.471848 -1.086470 Vib (Bot) 14 0.285255D+00 -0.544767 -1.254373 Vib (Bot) 15 0.251004D+00 -0.600320 -1.382287 Vib (Bot) 16 0.246383D+00 -0.608390 -1.400869 Vib (V=0) 0.430492D+03 2.633965 6.064929 Vib (V=0) 1 0.440300D+01 0.643749 1.482287 Vib (V=0) 2 0.266285D+01 0.425347 0.979397 Vib (V=0) 3 0.197121D+01 0.294734 0.678650 Vib (V=0) 4 0.171526D+01 0.234329 0.539562 Vib (V=0) 5 0.152037D+01 0.181949 0.418952 Vib (V=0) 6 0.141882D+01 0.151928 0.349827 Vib (V=0) 7 0.131417D+01 0.118653 0.273208 Vib (V=0) 8 0.125869D+01 0.099920 0.230074 Vib (V=0) 9 0.124777D+01 0.096134 0.221357 Vib (V=0) 10 0.116834D+01 0.067569 0.155584 Vib (V=0) 11 0.114562D+01 0.059042 0.135949 Vib (V=0) 12 0.112500D+01 0.051152 0.117783 Vib (V=0) 13 0.110319D+01 0.042652 0.098209 Vib (V=0) 14 0.107565D+01 0.031670 0.072923 Vib (V=0) 15 0.105947D+01 0.025087 0.057766 Vib (V=0) 16 0.105741D+01 0.024243 0.055821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.750728D+06 5.875483 13.528799 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002309 -0.000002824 -0.000002364 2 6 -0.000002379 -0.000001064 -0.000005580 3 6 0.000006493 -0.000002894 -0.000006546 4 6 -0.000004823 -0.000001315 0.000010351 5 6 0.000004668 0.000010256 -0.000003086 6 6 -0.000000205 0.000001689 0.000001414 7 1 0.000000777 0.000001430 0.000000000 8 1 0.000000416 -0.000000284 0.000000512 9 1 0.000000772 -0.000000029 0.000000267 10 1 0.000001318 -0.000000296 0.000000988 11 6 0.000002872 0.000001285 0.000004634 12 6 0.000000143 0.000001167 -0.000001642 13 1 -0.000000341 0.000000109 -0.000000308 14 1 -0.000000120 -0.000000012 0.000000066 15 1 -0.000000136 0.000000035 -0.000000141 16 1 -0.000000175 0.000000025 0.000000239 17 16 -0.000016929 -0.000007087 0.000000834 18 8 0.000008149 0.000004278 0.000001098 19 8 0.000001809 -0.000004468 -0.000000735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016929 RMS 0.000004003 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025015 RMS 0.000004226 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 --- -0.07495 0.00215 0.01082 0.01161 0.01249 Eigenvalues --- 0.01688 0.01837 0.01926 0.01959 0.02071 Eigenvalues --- 0.02530 0.02975 0.04213 0.04429 0.04712 Eigenvalues --- 0.05446 0.07219 0.07904 0.08496 0.08532 Eigenvalues --- 0.08610 0.10138 0.10339 0.10663 0.10776 Eigenvalues --- 0.10853 0.13988 0.14736 0.15125 0.16088 Eigenvalues --- 0.18493 0.22378 0.25907 0.26451 0.26827 Eigenvalues --- 0.26897 0.27044 0.27599 0.27924 0.28068 Eigenvalues --- 0.28524 0.36633 0.37091 0.39172 0.44803 Eigenvalues --- 0.50193 0.53860 0.62496 0.75611 0.76645 Eigenvalues --- 0.81677 Eigenvectors required to have negative eigenvalues: R8 R18 D5 D36 R9 1 -0.76462 0.23250 -0.18913 0.18351 -0.16937 D38 R6 R11 D23 D7 1 0.16462 0.16224 0.15557 -0.15017 -0.14114 Angle between quadratic step and forces= 78.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00046330 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80997 0.00000 0.00000 0.00000 0.00000 2.80997 R2 2.79568 0.00000 0.00000 0.00000 0.00000 2.79568 R3 2.53483 0.00000 0.00000 0.00000 0.00000 2.53484 R4 2.81133 0.00000 0.00000 0.00000 0.00000 2.81132 R5 2.53221 0.00000 0.00000 -0.00001 -0.00001 2.53220 R6 2.63213 0.00001 0.00000 0.00001 0.00001 2.63214 R7 2.06304 0.00000 0.00000 0.00000 0.00000 2.06304 R8 3.62426 0.00001 0.00000 -0.00001 -0.00001 3.62425 R9 2.66455 -0.00001 0.00000 -0.00002 -0.00002 2.66454 R10 2.04929 0.00000 0.00000 0.00000 0.00000 2.04929 R11 2.62152 0.00000 0.00000 0.00000 0.00000 2.62153 R12 2.06060 0.00000 0.00000 0.00000 0.00000 2.06060 R13 2.06064 0.00000 0.00000 0.00000 0.00000 2.06064 R14 2.04208 0.00000 0.00000 0.00000 0.00000 2.04208 R15 2.04386 0.00000 0.00000 0.00000 0.00000 2.04385 R16 2.04015 0.00000 0.00000 0.00000 0.00000 2.04015 R17 2.04097 0.00000 0.00000 0.00000 0.00000 2.04097 R18 2.78077 0.00002 0.00000 0.00002 0.00002 2.78079 R19 2.69533 0.00000 0.00000 0.00001 0.00001 2.69534 A1 2.01143 0.00000 0.00000 0.00001 0.00001 2.01144 A2 2.15279 0.00000 0.00000 -0.00002 -0.00002 2.15277 A3 2.11885 0.00000 0.00000 0.00001 0.00001 2.11887 A4 2.01008 0.00000 0.00000 -0.00001 -0.00001 2.01007 A5 2.16629 0.00000 0.00000 0.00000 0.00000 2.16630 A6 2.10675 0.00000 0.00000 0.00000 0.00000 2.10675 A7 2.08652 0.00000 0.00000 -0.00006 -0.00006 2.08647 A8 2.04577 0.00000 0.00000 0.00003 0.00003 2.04579 A9 1.63228 -0.00001 0.00000 0.00008 0.00008 1.63235 A10 2.11133 0.00000 0.00000 0.00001 0.00001 2.11134 A11 1.67341 0.00001 0.00000 -0.00001 -0.00001 1.67340 A12 1.66840 0.00000 0.00000 0.00001 0.00001 1.66841 A13 2.05872 0.00000 0.00000 0.00000 0.00000 2.05872 A14 2.11117 0.00000 0.00000 0.00000 0.00000 2.11117 A15 2.10175 0.00000 0.00000 0.00000 0.00000 2.10176 A16 2.08929 0.00000 0.00000 0.00001 0.00001 2.08930 A17 2.08356 0.00000 0.00000 0.00000 0.00000 2.08356 A18 2.10314 0.00000 0.00000 -0.00001 -0.00001 2.10313 A19 2.08793 0.00000 0.00000 0.00005 0.00005 2.08798 A20 2.02900 0.00000 0.00000 -0.00001 -0.00001 2.02899 A21 2.10214 0.00000 0.00000 -0.00002 -0.00002 2.10212 A22 2.15561 0.00000 0.00000 0.00000 0.00000 2.15561 A23 2.15401 0.00000 0.00000 0.00000 0.00000 2.15400 A24 1.97357 0.00000 0.00000 0.00000 0.00000 1.97357 A25 2.15883 0.00000 0.00000 0.00000 0.00000 2.15883 A26 2.15193 0.00000 0.00000 0.00000 0.00000 2.15194 A27 1.97238 0.00000 0.00000 0.00000 0.00000 1.97238 A28 2.28112 0.00000 0.00000 -0.00004 -0.00004 2.28108 A29 2.09570 0.00003 0.00000 0.00012 0.00012 2.09583 D1 -0.01236 0.00000 0.00000 -0.00058 -0.00058 -0.01294 D2 3.11680 -0.00001 0.00000 -0.00079 -0.00079 3.11602 D3 -3.13787 0.00000 0.00000 -0.00061 -0.00061 -3.13848 D4 -0.00870 0.00000 0.00000 -0.00082 -0.00082 -0.00952 D5 -0.47669 0.00000 0.00000 0.00044 0.00044 -0.47625 D6 3.03997 0.00000 0.00000 0.00039 0.00039 3.04035 D7 2.64916 0.00000 0.00000 0.00048 0.00048 2.64963 D8 -0.11737 0.00000 0.00000 0.00042 0.00042 -0.11695 D9 -0.00745 0.00000 0.00000 -0.00005 -0.00005 -0.00750 D10 -3.13874 0.00000 0.00000 -0.00001 -0.00001 -3.13875 D11 -3.13200 0.00000 0.00000 -0.00008 -0.00008 -3.13208 D12 0.01990 0.00000 0.00000 -0.00005 -0.00005 0.01985 D13 0.51153 0.00000 0.00000 0.00042 0.00042 0.51195 D14 -2.92545 0.00000 0.00000 0.00035 0.00035 -2.92510 D15 -1.21273 0.00000 0.00000 0.00040 0.00040 -1.21234 D16 -2.61810 0.00000 0.00000 0.00062 0.00062 -2.61748 D17 0.22811 0.00000 0.00000 0.00055 0.00055 0.22865 D18 1.94082 0.00000 0.00000 0.00060 0.00060 1.94142 D19 3.13330 0.00000 0.00000 0.00006 0.00006 3.13336 D20 -0.00619 0.00000 0.00000 0.00007 0.00007 -0.00612 D21 -0.02137 0.00000 0.00000 -0.00016 -0.00016 -0.02153 D22 3.12233 0.00000 0.00000 -0.00015 -0.00015 3.12218 D23 -0.53175 0.00000 0.00000 -0.00006 -0.00006 -0.53181 D24 2.77186 0.00000 0.00000 -0.00009 -0.00009 2.77177 D25 2.91656 0.00000 0.00000 0.00001 0.00001 2.91657 D26 -0.06301 0.00000 0.00000 -0.00002 -0.00002 -0.06303 D27 1.16879 0.00000 0.00000 0.00001 0.00001 1.16880 D28 -1.81078 0.00000 0.00000 -0.00002 -0.00002 -1.81080 D29 0.97755 0.00000 0.00000 -0.00004 -0.00004 0.97750 D30 -1.12038 0.00000 0.00000 0.00000 0.00000 -1.12037 D31 3.03356 0.00000 0.00000 -0.00001 -0.00001 3.03355 D32 0.02243 0.00000 0.00000 -0.00010 -0.00010 0.02233 D33 -2.99120 0.00000 0.00000 -0.00011 -0.00011 -2.99131 D34 3.00291 0.00000 0.00000 -0.00007 -0.00007 3.00284 D35 -0.01072 0.00000 0.00000 -0.00009 -0.00009 -0.01080 D36 0.49164 0.00000 0.00000 -0.00009 -0.00009 0.49156 D37 -3.04092 0.00000 0.00000 -0.00003 -0.00003 -3.04095 D38 -2.77937 0.00000 0.00000 -0.00007 -0.00007 -2.77944 D39 -0.02876 0.00000 0.00000 -0.00001 -0.00001 -0.02877 D40 -1.84506 0.00000 0.00000 0.00011 0.00011 -1.84495 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000463 0.001200 YES Predicted change in Energy=-7.970184D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.487 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4794 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3414 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4877 -DE/DX = 0.0 ! ! R5 R(2,11) 1.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3929 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0917 -DE/DX = 0.0 ! ! R8 R(3,18) 1.9179 -DE/DX = 0.0 ! ! R9 R(4,5) 1.41 -DE/DX = 0.0 ! ! R10 R(4,8) 1.0844 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,9) 1.0904 -DE/DX = 0.0 ! ! R13 R(6,10) 1.0904 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0806 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0816 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0796 -DE/DX = 0.0 ! ! R17 R(12,14) 1.08 -DE/DX = 0.0 ! ! R18 R(17,18) 1.4715 -DE/DX = 0.0 ! ! R19 R(17,19) 1.4263 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.2463 -DE/DX = 0.0 ! ! A2 A(2,1,12) 123.3458 -DE/DX = 0.0 ! ! A3 A(6,1,12) 121.4013 -DE/DX = 0.0 ! ! A4 A(1,2,3) 115.1691 -DE/DX = 0.0 ! ! A5 A(1,2,11) 124.1194 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.7077 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.549 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.2139 -DE/DX = 0.0 ! ! A9 A(2,3,18) 93.5227 -DE/DX = 0.0 ! ! A10 A(4,3,7) 120.9706 -DE/DX = 0.0 ! ! A11 A(4,3,18) 95.8792 -DE/DX = 0.0 ! ! A12 A(7,3,18) 95.5924 -DE/DX = 0.0 ! ! A13 A(3,4,5) 117.956 -DE/DX = 0.0 ! ! A14 A(3,4,8) 120.9611 -DE/DX = 0.0 ! ! A15 A(5,4,8) 120.4215 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.7075 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.3791 -DE/DX = 0.0 ! ! A18 A(6,5,9) 120.501 -DE/DX = 0.0 ! ! A19 A(1,6,5) 119.6297 -DE/DX = 0.0 ! ! A20 A(1,6,10) 116.2533 -DE/DX = 0.0 ! ! A21 A(5,6,10) 120.4437 -DE/DX = 0.0 ! ! A22 A(2,11,15) 123.5073 -DE/DX = 0.0 ! ! A23 A(2,11,16) 123.4155 -DE/DX = 0.0 ! ! A24 A(15,11,16) 113.0771 -DE/DX = 0.0 ! ! A25 A(1,12,13) 123.6918 -DE/DX = 0.0 ! ! A26 A(1,12,14) 123.2968 -DE/DX = 0.0 ! ! A27 A(13,12,14) 113.0091 -DE/DX = 0.0 ! ! A28 A(18,17,19) 130.6985 -DE/DX = 0.0 ! ! A29 A(3,18,17) 120.0751 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.7083 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 178.5798 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) -179.7865 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) -0.4984 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -27.3124 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 174.1774 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 151.7854 -DE/DX = 0.0 ! ! D8 D(12,1,6,10) -6.7248 -DE/DX = 0.0 ! ! D9 D(2,1,12,13) -0.4271 -DE/DX = 0.0 ! ! D10 D(2,1,12,14) -179.8367 -DE/DX = 0.0 ! ! D11 D(6,1,12,13) -179.4503 -DE/DX = 0.0 ! ! D12 D(6,1,12,14) 1.1402 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 29.3087 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) -167.6159 -DE/DX = 0.0 ! ! D15 D(1,2,3,18) -69.4845 -DE/DX = 0.0 ! ! D16 D(11,2,3,4) -150.0058 -DE/DX = 0.0 ! ! D17 D(11,2,3,7) 13.0695 -DE/DX = 0.0 ! ! D18 D(11,2,3,18) 111.201 -DE/DX = 0.0 ! ! D19 D(1,2,11,15) 179.5251 -DE/DX = 0.0 ! ! D20 D(1,2,11,16) -0.3546 -DE/DX = 0.0 ! ! D21 D(3,2,11,15) -1.2243 -DE/DX = 0.0 ! ! D22 D(3,2,11,16) 178.896 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) -30.467 -DE/DX = 0.0 ! ! D24 D(2,3,4,8) 158.816 -DE/DX = 0.0 ! ! D25 D(7,3,4,5) 167.1068 -DE/DX = 0.0 ! ! D26 D(7,3,4,8) -3.6101 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 66.9668 -DE/DX = 0.0 ! ! D28 D(18,3,4,8) -103.7502 -DE/DX = 0.0 ! ! D29 D(2,3,18,17) 56.0094 -DE/DX = 0.0 ! ! D30 D(4,3,18,17) -64.1928 -DE/DX = 0.0 ! ! D31 D(7,3,18,17) 173.8101 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) 1.285 -DE/DX = 0.0 ! ! D33 D(3,4,5,9) -171.3831 -DE/DX = 0.0 ! ! D34 D(8,4,5,6) 172.0541 -DE/DX = 0.0 ! ! D35 D(8,4,5,9) -0.614 -DE/DX = 0.0 ! ! D36 D(4,5,6,1) 28.1691 -DE/DX = 0.0 ! ! D37 D(4,5,6,10) -174.232 -DE/DX = 0.0 ! ! D38 D(9,5,6,1) -159.2464 -DE/DX = 0.0 ! ! D39 D(9,5,6,10) -1.6476 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 22 13:29:23 2018.