Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1284. 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 20-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2 \Attempt 2 SO2_exo\2_SO2_exo_optimisedTS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.16418 0.76119 0. C -2.30619 1.21639 0.56995 C -3.31021 0.30163 1.10677 C -3.04707 -1.12564 0.9953 C -1.81751 -1.55249 0.34331 C -0.91083 -0.65779 -0.12032 H -4.75166 1.83352 1.55169 H -0.40733 1.44543 -0.38374 H -2.50647 2.28261 0.66516 C -4.51395 0.77882 1.56276 C -4.01006 -2.04691 1.34239 H -1.64926 -2.62625 0.25368 H 0.01763 -0.97296 -0.59051 H -4.80013 -1.84803 2.05859 S -5.89966 -0.17715 -0.14777 O -5.35874 -1.52764 -0.04019 O -7.16627 0.31635 0.28594 H -5.14585 0.23258 2.25241 H -3.92507 -3.09327 1.07027 Add virtual bond connecting atoms O16 and C11 Dist= 3.78D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3551 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4464 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4605 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.089 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4556 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3728 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4557 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3772 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3556 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0874 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0812 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0832 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0848 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0845 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4588 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4269 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8069 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.49 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.7031 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.5717 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3754 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0424 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.4986 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4753 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6533 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.327 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.6796 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4876 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6416 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 117.1186 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.2357 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1254 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 118.0256 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8489 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.9008 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 123.2106 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.7272 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.5767 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 97.1012 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 121.8296 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 85.2773 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.5555 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 97.4633 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.8243 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 122.7782 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.2198 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.991 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.859 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0698 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.231 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6492 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.8449 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.2749 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.6355 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.7413 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4749 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.4193 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8615 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -172.7432 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.158 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.2763 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -0.7623 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.9902 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -173.5768 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.1952 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.8613 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.8695 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 173.7592 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.9717 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -25.9697 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 63.0626 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.4418 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 162.3243 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -108.6434 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.2643 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.3341 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.7904 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.4267 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.4488 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -57.7233 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 65.5707 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,15) 178.7495 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -102.2388 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 114. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.164179 0.761194 0.000000 2 6 0 -2.306186 1.216387 0.569947 3 6 0 -3.310209 0.301631 1.106766 4 6 0 -3.047073 -1.125644 0.995301 5 6 0 -1.817512 -1.552493 0.343310 6 6 0 -0.910825 -0.657786 -0.120318 7 1 0 -4.751659 1.833516 1.551685 8 1 0 -0.407331 1.445431 -0.383735 9 1 0 -2.506470 2.282611 0.665157 10 6 0 -4.513945 0.778817 1.562764 11 6 0 -4.010060 -2.046908 1.342391 12 1 0 -1.649257 -2.626253 0.253676 13 1 0 0.017629 -0.972964 -0.590514 14 1 0 -4.800130 -1.848030 2.058587 15 16 0 -5.899659 -0.177148 -0.147770 16 8 0 -5.358739 -1.527639 -0.040188 17 8 0 -7.166273 0.316351 0.285939 18 1 0 -5.145846 0.232579 2.252405 19 1 0 -3.925067 -3.093275 1.070266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355072 0.000000 3 C 2.457961 1.460485 0.000000 4 C 2.845360 2.492980 1.455603 0.000000 5 C 2.428550 2.820791 2.499757 1.455717 0.000000 6 C 1.446433 2.436395 2.860640 2.455006 1.355556 7 H 4.053099 2.706473 2.149977 3.460030 4.640522 8 H 1.090070 2.137199 3.457828 3.934515 3.391866 9 H 2.135155 1.089042 2.182956 3.466619 3.909766 10 C 3.696414 2.459950 1.372815 2.469959 3.767337 11 C 4.217403 3.761509 2.461899 1.377150 2.459650 12 H 3.431392 3.911197 3.472611 2.180762 1.090552 13 H 2.180064 3.397064 3.947133 3.454058 2.139071 14 H 4.926050 4.222139 2.783320 2.173851 3.453336 15 S 4.829813 3.920473 2.916906 3.216132 4.335511 16 O 4.778567 4.149702 2.976274 2.564690 3.562019 17 O 6.025345 4.950876 3.942487 4.421578 5.666137 18 H 4.605044 3.444156 2.164906 2.798201 4.231895 19 H 4.860546 4.630797 3.450329 2.155937 2.710030 6 7 8 9 10 6 C 0.000000 7 H 4.873827 0.000000 8 H 2.178627 4.771755 0.000000 9 H 3.436421 2.455299 2.491471 0.000000 10 C 4.228365 1.081213 4.593203 2.664029 0.000000 11 C 3.697896 3.956193 5.306185 4.632943 2.878747 12 H 2.135419 5.585630 4.304333 5.000108 4.638389 13 H 1.087404 5.933924 2.464139 4.306571 5.314180 14 H 4.614217 3.716595 6.009035 4.925923 2.688507 15 S 5.012009 2.872076 5.731850 4.269074 2.400000 16 O 4.532880 3.768285 5.785638 4.811544 2.933065 17 O 6.343865 3.119978 6.885244 5.071859 2.979765 18 H 4.935379 1.791477 5.556417 3.699769 1.083180 19 H 4.053980 5.018793 5.923549 5.574646 3.947458 11 12 13 14 15 11 C 0.000000 12 H 2.663519 0.000000 13 H 4.594753 2.494901 0.000000 14 H 1.084758 3.713669 5.567251 0.000000 15 S 3.047485 4.921909 5.986956 2.978057 0.000000 16 O 2.000025 3.879892 5.432850 2.195348 1.458765 17 O 4.082005 6.252793 7.351119 3.664077 1.426869 18 H 2.704477 4.939025 6.016394 2.118022 2.548912 19 H 1.084509 2.462568 4.774805 1.814703 3.726449 16 17 18 19 16 O 0.000000 17 O 2.602660 0.000000 18 H 2.898219 2.820662 0.000000 19 H 2.395775 4.769291 3.734844 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.747670 -1.093238 -0.469093 2 6 0 -1.605663 -1.548431 0.100854 3 6 0 -0.601640 -0.633675 0.637673 4 6 0 -0.864776 0.793600 0.526208 5 6 0 -2.094337 1.220449 -0.125783 6 6 0 -3.001024 0.325742 -0.589411 7 1 0 0.839810 -2.165560 1.082592 8 1 0 -3.504518 -1.777475 -0.852828 9 1 0 -1.405379 -2.614655 0.196064 10 6 0 0.602096 -1.110861 1.093671 11 6 0 0.098211 1.714864 0.873298 12 1 0 -2.262592 2.294209 -0.215417 13 1 0 -3.929478 0.640919 -1.059607 14 1 0 0.888281 1.515986 1.589494 15 16 0 1.987810 -0.154896 -0.616863 16 8 0 1.446890 1.195595 -0.509281 17 8 0 3.254424 -0.648394 -0.183154 18 1 0 1.233997 -0.564623 1.783312 19 1 0 0.013218 2.761231 0.601173 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0168811 0.6905282 0.5923613 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4684726159 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) = -0.356304523899E-02 A.U. after 22 cycles NFock= 21 Conv=0.78D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 57 RMS=1.41D-02 Max=1.26D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.65D-03 Max=6.91D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.31D-03 Max=9.05D-03 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.47D-04 Max=5.81D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=8.55D-05 Max=8.73D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=2.90D-05 Max=2.84D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=9.77D-06 Max=9.11D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=2.50D-06 Max=2.70D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 57 RMS=6.12D-07 Max=6.37D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 44 RMS=1.66D-07 Max=1.27D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 24 RMS=3.48D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=5.98D-09 Max=5.20D-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 -- -1.17031 -1.10101 -1.08256 -1.01647 -0.99010 Alpha occ. eigenvalues -- -0.90383 -0.84756 -0.77478 -0.75075 -0.71702 Alpha occ. eigenvalues -- -0.63537 -0.61213 -0.59171 -0.56592 -0.54706 Alpha occ. eigenvalues -- -0.54127 -0.52932 -0.51816 -0.51251 -0.49643 Alpha occ. eigenvalues -- -0.48080 -0.45683 -0.44771 -0.43499 -0.42976 Alpha occ. eigenvalues -- -0.39915 -0.37749 -0.34514 -0.31019 Alpha virt. eigenvalues -- -0.03512 -0.01761 0.02042 0.03125 0.04160 Alpha virt. eigenvalues -- 0.08916 0.09995 0.14111 0.14241 0.15936 Alpha virt. eigenvalues -- 0.16802 0.18096 0.18655 0.19130 0.20448 Alpha virt. eigenvalues -- 0.20629 0.20947 0.21163 0.21441 0.22160 Alpha virt. eigenvalues -- 0.22343 0.22484 0.23729 0.27432 0.28393 Alpha virt. eigenvalues -- 0.28947 0.29546 0.32623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.054994 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.260863 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.792656 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.163076 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063964 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.226274 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.824843 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859626 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.840030 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.548319 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.066182 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858427 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.846024 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.855714 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.808868 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.628036 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.624832 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823962 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.853310 Mulliken charges: 1 1 C -0.054994 2 C -0.260863 3 C 0.207344 4 C -0.163076 5 C -0.063964 6 C -0.226274 7 H 0.175157 8 H 0.140374 9 H 0.159970 10 C -0.548319 11 C -0.066182 12 H 0.141573 13 H 0.153976 14 H 0.144286 15 S 1.191132 16 O -0.628036 17 O -0.624832 18 H 0.176038 19 H 0.146690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085380 2 C -0.100894 3 C 0.207344 4 C -0.163076 5 C 0.077609 6 C -0.072298 10 C -0.197124 11 C 0.224794 15 S 1.191132 16 O -0.628036 17 O -0.624832 APT charges: 1 1 C -0.054994 2 C -0.260863 3 C 0.207344 4 C -0.163076 5 C -0.063964 6 C -0.226274 7 H 0.175157 8 H 0.140374 9 H 0.159970 10 C -0.548319 11 C -0.066182 12 H 0.141573 13 H 0.153976 14 H 0.144286 15 S 1.191132 16 O -0.628036 17 O -0.624832 18 H 0.176038 19 H 0.146690 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.085380 2 C -0.100894 3 C 0.207344 4 C -0.163076 5 C 0.077609 6 C -0.072298 10 C -0.197124 11 C 0.224794 15 S 1.191132 16 O -0.628036 17 O -0.624832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4803 Y= 0.7230 Z= -0.5286 Tot= 2.6371 N-N= 3.374684726159D+02 E-N=-6.034588852156D+02 KE=-3.431257410101D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 130.179 -15.579 106.990 17.161 -1.733 38.801 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 -0.000011907 0.000000663 -0.000009304 2 6 0.000005333 -0.000004196 0.000008406 3 6 -0.000032998 -0.000004492 0.000000998 4 6 -0.000040622 -0.000024958 0.000005649 5 6 -0.000005654 -0.000001126 0.000016329 6 6 -0.000006135 -0.000007743 -0.000007595 7 1 -0.000013645 -0.000008260 -0.000005637 8 1 0.000002593 0.000001195 0.000005934 9 1 0.000003118 -0.000000472 0.000003630 10 6 -0.002656917 -0.001910706 -0.003360759 11 6 -0.000640267 0.000332982 -0.000705924 12 1 -0.000001010 0.000000475 -0.000001654 13 1 -0.000000066 -0.000001368 0.000000825 14 1 0.000006275 -0.000009870 0.000001028 15 16 0.002739688 0.001872512 0.003366176 16 8 0.000667755 -0.000226691 0.000699596 17 8 -0.000007912 -0.000018749 -0.000001482 18 1 -0.000013051 0.000006526 -0.000016360 19 1 0.000005423 0.000004279 0.000000142 ------------------------------------------------------------------- Cartesian Forces: Max 0.003366176 RMS 0.000901846 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012870756 RMS 0.002584254 Search for a saddle point. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08591 0.00709 0.00851 0.00910 0.01120 Eigenvalues --- 0.01638 0.01983 0.02269 0.02292 0.02449 Eigenvalues --- 0.02544 0.02797 0.03045 0.03271 0.04342 Eigenvalues --- 0.04960 0.06423 0.07045 0.07876 0.08454 Eigenvalues --- 0.10268 0.10711 0.10933 0.10965 0.11182 Eigenvalues --- 0.11215 0.14194 0.14848 0.15033 0.16484 Eigenvalues --- 0.19987 0.23606 0.25802 0.26251 0.26372 Eigenvalues --- 0.26652 0.27392 0.27500 0.27958 0.28060 Eigenvalues --- 0.29291 0.40554 0.41586 0.42431 0.45493 Eigenvalues --- 0.49586 0.61741 0.63728 0.66878 0.70735 Eigenvalues --- 0.85488 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.71052 0.30472 0.25645 0.21677 -0.18425 A28 R7 R9 D28 D26 1 -0.16327 0.15903 0.14217 -0.13913 -0.13788 RFO step: Lambda0=1.074782402D-03 Lambda=-1.44314048D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02785900 RMS(Int)= 0.00039854 Iteration 2 RMS(Cart)= 0.00056339 RMS(Int)= 0.00017743 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00017743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56072 0.00034 0.00000 -0.00158 -0.00158 2.55914 R2 2.73336 0.00059 0.00000 0.00301 0.00301 2.73637 R3 2.05993 0.00000 0.00000 0.00018 0.00018 2.06011 R4 2.75992 -0.00022 0.00000 0.00120 0.00120 2.76111 R5 2.05799 0.00000 0.00000 0.00043 0.00043 2.05842 R6 2.75069 -0.00223 0.00000 0.00708 0.00708 2.75777 R7 2.59424 0.00056 0.00000 -0.00147 -0.00147 2.59278 R8 2.75091 -0.00035 0.00000 0.00602 0.00602 2.75693 R9 2.60244 -0.00240 0.00000 -0.01307 -0.01307 2.58937 R10 2.56163 0.00024 0.00000 -0.00274 -0.00274 2.55889 R11 2.06085 0.00000 0.00000 0.00017 0.00017 2.06102 R12 2.05490 0.00000 0.00000 0.00053 0.00053 2.05543 R13 2.04320 0.00000 0.00000 0.00257 0.00257 2.04577 R14 2.04691 -0.00001 0.00000 0.00373 0.00373 2.05064 R15 2.04990 -0.00001 0.00000 -0.00197 -0.00197 2.04793 R16 3.77950 -0.00468 0.00000 0.14421 0.14421 3.92371 R17 2.04942 0.00000 0.00000 -0.00174 -0.00174 2.04768 R18 2.75667 0.00046 0.00000 -0.00965 -0.00965 2.74701 R19 2.69639 0.00000 0.00000 0.00223 0.00223 2.69863 A1 2.10848 0.00010 0.00000 0.00025 0.00025 2.10873 A2 2.12040 -0.00005 0.00000 0.00075 0.00075 2.12115 A3 2.05431 -0.00005 0.00000 -0.00100 -0.00099 2.05331 A4 2.12183 -0.00066 0.00000 0.00076 0.00076 2.12259 A5 2.11840 0.00035 0.00000 0.00003 0.00003 2.11843 A6 2.04278 0.00032 0.00000 -0.00078 -0.00078 2.04199 A7 2.05074 0.00035 0.00000 0.00027 0.00027 2.05100 A8 2.10269 0.00240 0.00000 0.00000 0.00000 2.10269 A9 2.12325 -0.00292 0.00000 -0.00057 -0.00057 2.12268 A10 2.06520 0.00112 0.00000 -0.00311 -0.00311 2.06208 A11 2.10626 -0.00622 0.00000 0.00423 0.00423 2.11048 A12 2.10291 0.00494 0.00000 -0.00040 -0.00041 2.10250 A13 2.12305 -0.00094 0.00000 0.00091 0.00091 2.12395 A14 2.04411 0.00047 0.00000 -0.00222 -0.00223 2.04188 A15 2.11596 0.00047 0.00000 0.00133 0.00133 2.11729 A16 2.09658 0.00000 0.00000 0.00099 0.00099 2.09757 A17 2.05993 0.00000 0.00000 -0.00154 -0.00154 2.05840 A18 2.12666 0.00000 0.00000 0.00055 0.00055 2.12721 A19 2.12757 0.00001 0.00000 -0.00117 -0.00125 2.12632 A20 2.15043 0.00001 0.00000 -0.00392 -0.00400 2.14643 A21 1.95001 -0.00001 0.00000 -0.00199 -0.00207 1.94794 A22 2.15682 -0.00052 0.00000 0.00845 0.00736 2.16418 A23 1.69474 -0.01001 0.00000 -0.02448 -0.02428 1.67046 A24 2.12633 0.00135 0.00000 0.00522 0.00487 2.13120 A25 1.48837 0.00018 0.00000 -0.05223 -0.05207 1.43630 A26 1.98192 -0.00025 0.00000 -0.00268 -0.00294 1.97898 A27 1.70106 0.00780 0.00000 0.02357 0.02362 1.72468 A28 2.24841 -0.00005 0.00000 -0.00191 -0.00191 2.24650 A29 2.14288 -0.01287 0.00000 -0.01398 -0.01398 2.12890 D1 0.02129 0.00050 0.00000 -0.00092 -0.00092 0.02037 D2 -3.14144 0.00097 0.00000 -0.00022 -0.00022 3.14153 D3 -3.12168 -0.00010 0.00000 -0.00057 -0.00057 -3.12225 D4 -0.00122 0.00037 0.00000 0.00013 0.00013 -0.00109 D5 -0.00403 -0.00039 0.00000 -0.00097 -0.00097 -0.00500 D6 3.13547 -0.00049 0.00000 -0.00086 -0.00086 3.13461 D7 3.13889 0.00019 0.00000 -0.00131 -0.00131 3.13758 D8 -0.00480 0.00009 0.00000 -0.00120 -0.00120 -0.00599 D9 -0.01109 0.00029 0.00000 0.00145 0.00145 -0.00964 D10 -3.03236 0.00202 0.00000 0.00427 0.00427 -3.02809 D11 -3.13243 -0.00016 0.00000 0.00077 0.00077 -3.13166 D12 0.12949 0.00157 0.00000 0.00359 0.00359 0.13308 D13 -0.01504 -0.00118 0.00000 -0.00011 -0.00012 -0.01515 D14 -3.01494 -0.00033 0.00000 -0.00578 -0.00579 -3.02072 D15 3.00472 -0.00254 0.00000 -0.00292 -0.00293 3.00180 D16 0.00482 -0.00168 0.00000 -0.00860 -0.00860 -0.00377 D17 -0.01330 -0.00076 0.00000 -0.01949 -0.01948 -0.03278 D18 -2.77490 -0.00079 0.00000 0.00444 0.00443 -2.77047 D19 -3.02949 0.00079 0.00000 -0.01661 -0.01660 -3.04609 D20 0.49210 0.00076 0.00000 0.00732 0.00731 0.49940 D21 0.03249 0.00133 0.00000 -0.00176 -0.00175 0.03073 D22 -3.12186 0.00088 0.00000 -0.00062 -0.00061 -3.12247 D23 3.03267 -0.00046 0.00000 0.00429 0.00428 3.03695 D24 -0.12168 -0.00091 0.00000 0.00544 0.00543 -0.11625 D25 -0.45326 -0.00051 0.00000 0.05457 0.05467 -0.39859 D26 1.10065 -0.00698 0.00000 -0.02364 -0.02369 1.07696 D27 2.90496 -0.00387 0.00000 -0.01005 -0.01009 2.89487 D28 2.83309 0.00070 0.00000 0.04898 0.04907 2.88216 D29 -1.89619 -0.00577 0.00000 -0.02923 -0.02928 -1.92547 D30 -0.09188 -0.00266 0.00000 -0.01564 -0.01569 -0.10756 D31 -0.02328 -0.00053 0.00000 0.00228 0.00228 -0.02101 D32 3.12048 -0.00043 0.00000 0.00216 0.00216 3.12264 D33 3.13159 -0.00006 0.00000 0.00112 0.00111 3.13270 D34 -0.00783 0.00004 0.00000 0.00100 0.00100 -0.00683 D35 -1.00746 0.00065 0.00000 0.01283 0.01211 -0.99535 D36 1.14442 0.00031 0.00000 0.01681 0.01764 1.16207 D37 3.11977 -0.00018 0.00000 0.00772 0.00761 3.12738 D38 -1.78440 -0.00002 0.00000 -0.02904 -0.02904 -1.81344 Item Value Threshold Converged? Maximum Force 0.012871 0.000450 NO RMS Force 0.002584 0.000300 NO Maximum Displacement 0.123016 0.001800 NO RMS Displacement 0.028113 0.001200 NO Predicted change in Energy=-1.937880D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173907 0.760814 -0.006484 2 6 0 -2.319386 1.209386 0.559745 3 6 0 -3.316469 0.289837 1.102994 4 6 0 -3.040348 -1.139678 1.003300 5 6 0 -1.802658 -1.557943 0.354008 6 6 0 -0.906786 -0.658105 -0.116421 7 1 0 -4.765792 1.815013 1.543966 8 1 0 -0.422763 1.448575 -0.395367 9 1 0 -2.529541 2.274609 0.647166 10 6 0 -4.525506 0.759463 1.550400 11 6 0 -3.985060 -2.065848 1.360055 12 1 0 -1.624039 -2.630839 0.273435 13 1 0 0.024901 -0.966414 -0.585424 14 1 0 -4.805005 -1.864333 2.039408 15 16 0 -5.891582 -0.127194 -0.132563 16 8 0 -5.386673 -1.488350 -0.058798 17 8 0 -7.154704 0.381448 0.297713 18 1 0 -5.150495 0.211591 2.248101 19 1 0 -3.896982 -3.111653 1.090434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354236 0.000000 3 C 2.458320 1.461117 0.000000 4 C 2.848708 2.496924 1.459348 0.000000 5 C 2.429386 2.822667 2.503378 1.458905 0.000000 6 C 1.448023 2.437245 2.862192 2.457188 1.354104 7 H 4.051774 2.705619 2.149686 3.464055 4.644674 8 H 1.090166 2.136967 3.458510 3.937902 3.391876 9 H 2.134614 1.089269 2.183197 3.470606 3.911874 10 C 3.695553 2.459836 1.372039 2.472195 3.770362 11 C 4.214265 3.760601 2.462183 1.370235 2.456212 12 H 3.432825 3.913159 3.476038 2.182246 1.090643 13 H 2.180740 3.397235 3.948883 3.456851 2.138320 14 H 4.925642 4.220836 2.780839 2.170867 3.456666 15 S 4.802178 3.876379 2.886472 3.231849 4.359254 16 O 4.775864 4.131419 2.966050 2.599013 3.608382 17 O 6.000532 4.912681 3.922870 4.442927 5.692873 18 H 4.604134 3.444026 2.163571 2.797888 4.234011 19 H 4.859463 4.630532 3.450695 2.151767 2.709711 6 7 8 9 10 6 C 0.000000 7 H 4.874949 0.000000 8 H 2.179493 4.770449 0.000000 9 H 3.437617 2.452814 2.491530 0.000000 10 C 4.228821 1.082573 4.592754 2.663715 0.000000 11 C 3.692898 3.962883 5.303077 4.633175 2.882827 12 H 2.134975 5.590211 4.304878 5.002302 4.641476 13 H 1.087685 5.934760 2.463473 4.306818 5.314753 14 H 4.615052 3.712760 6.008955 4.924116 2.683571 15 S 5.013015 2.801842 5.697376 4.204753 2.341941 16 O 4.556536 3.723782 5.777474 4.777180 2.895477 17 O 6.347334 3.052074 6.851142 5.009821 2.936801 18 H 4.935220 1.792976 5.556032 3.699788 1.085154 19 H 4.051873 5.023202 5.922287 5.574783 3.948690 11 12 13 14 15 11 C 0.000000 12 H 2.659771 0.000000 13 H 4.590581 2.495386 0.000000 14 H 1.083715 3.718164 5.569919 0.000000 15 S 3.101792 4.964373 5.992841 2.985927 0.000000 16 O 2.076336 3.946274 5.462133 2.209563 1.453657 17 O 4.143003 6.297834 7.358219 3.687563 1.428052 18 H 2.708061 4.941114 6.016750 2.114800 2.516257 19 H 1.083588 2.462711 4.774068 1.811316 3.792248 16 17 18 19 16 O 0.000000 17 O 2.597917 0.000000 18 H 2.875302 2.801735 0.000000 19 H 2.484960 4.841788 3.735698 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.717744 -1.140425 -0.449449 2 6 0 -1.563561 -1.555401 0.124669 3 6 0 -0.582733 -0.606031 0.645761 4 6 0 -0.885008 0.815658 0.514893 5 6 0 -2.130938 1.196819 -0.141443 6 6 0 -3.010840 0.270609 -0.590338 7 1 0 0.894722 -2.094412 1.117990 8 1 0 -3.456707 -1.850201 -0.821755 9 1 0 -1.333901 -2.614420 0.235310 10 6 0 0.635232 -1.043529 1.101446 11 6 0 0.043102 1.766558 0.849477 12 1 0 -2.329198 2.264235 -0.245460 13 1 0 -3.948586 0.551429 -1.064503 14 1 0 0.867442 1.595118 1.531761 15 16 0 1.982786 -0.169680 -0.603011 16 8 0 1.453228 1.183358 -0.558568 17 8 0 3.255517 -0.645574 -0.163678 18 1 0 1.251001 -0.469034 1.785802 19 1 0 -0.064375 2.804351 0.556909 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0148060 0.6914702 0.5923835 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.4067679057 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\2_SO2_exo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.013625 0.000005 -0.005593 Ang= 1.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372355468596E-02 A.U. after 16 cycles NFock= 15 Conv=0.34D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102248 -0.000148071 -0.000053204 2 6 -0.000157856 -0.000041924 0.000123484 3 6 0.000530054 -0.000195559 -0.000048123 4 6 0.000662102 0.000633742 -0.000332899 5 6 -0.000187775 -0.000020031 0.000171838 6 6 0.000070338 0.000193328 -0.000036009 7 1 0.000079087 0.000097583 0.000129969 8 1 -0.000002150 0.000001129 -0.000000057 9 1 0.000004344 -0.000002047 0.000000264 10 6 -0.000419025 -0.000001809 -0.000099297 11 6 -0.000815940 -0.000131056 -0.000377780 12 1 0.000000727 0.000002523 -0.000003464 13 1 -0.000007312 -0.000000529 -0.000004606 14 1 -0.000072816 -0.000018607 0.000102321 15 16 -0.000159671 0.000551513 -0.000240811 16 8 0.000250988 -0.000767449 0.000238396 17 8 -0.000097117 0.000012795 0.000026285 18 1 0.000091193 0.000021999 0.000209283 19 1 0.000128583 -0.000187530 0.000194409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000815940 RMS 0.000257080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000878436 RMS 0.000186416 Search for a saddle point. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.08600 0.00707 0.00847 0.00909 0.01120 Eigenvalues --- 0.01651 0.01951 0.02275 0.02288 0.02473 Eigenvalues --- 0.02598 0.02784 0.03047 0.03260 0.04343 Eigenvalues --- 0.04960 0.06421 0.07046 0.07875 0.08458 Eigenvalues --- 0.10270 0.10716 0.10942 0.11009 0.11191 Eigenvalues --- 0.11217 0.14192 0.14848 0.15033 0.16483 Eigenvalues --- 0.20000 0.23612 0.25802 0.26251 0.26372 Eigenvalues --- 0.26651 0.27393 0.27500 0.27959 0.28060 Eigenvalues --- 0.29273 0.40553 0.41591 0.42432 0.45492 Eigenvalues --- 0.49618 0.61778 0.63728 0.66895 0.70740 Eigenvalues --- 0.85812 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.70932 0.30515 0.25523 0.21402 -0.18649 A28 R7 D26 R9 D28 1 -0.16285 0.15835 -0.14197 0.13918 -0.13903 RFO step: Lambda0=7.374783845D-07 Lambda=-1.10985612D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00333996 RMS(Int)= 0.00000708 Iteration 2 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55914 0.00008 0.00000 0.00009 0.00009 2.55922 R2 2.73637 -0.00015 0.00000 -0.00010 -0.00010 2.73627 R3 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06011 R4 2.76111 -0.00011 0.00000 -0.00009 -0.00009 2.76102 R5 2.05842 0.00000 0.00000 -0.00004 -0.00004 2.05838 R6 2.75777 -0.00014 0.00000 -0.00011 -0.00011 2.75766 R7 2.59278 0.00034 0.00000 -0.00024 -0.00024 2.59254 R8 2.75693 -0.00014 0.00000 -0.00049 -0.00049 2.75644 R9 2.58937 0.00088 0.00000 0.00081 0.00081 2.59018 R10 2.55889 0.00011 0.00000 0.00019 0.00019 2.55908 R11 2.06102 0.00000 0.00000 -0.00002 -0.00002 2.06100 R12 2.05543 0.00000 0.00000 -0.00004 -0.00004 2.05539 R13 2.04577 0.00008 0.00000 0.00005 0.00005 2.04581 R14 2.05064 0.00007 0.00000 -0.00014 -0.00014 2.05050 R15 2.04793 0.00012 0.00000 0.00046 0.00046 2.04839 R16 3.92371 -0.00007 0.00000 -0.00090 -0.00090 3.92280 R17 2.04768 0.00014 0.00000 0.00036 0.00036 2.04804 R18 2.74701 0.00063 0.00000 0.00081 0.00081 2.74782 R19 2.69863 0.00010 0.00000 -0.00031 -0.00031 2.69832 A1 2.10873 -0.00003 0.00000 0.00007 0.00007 2.10880 A2 2.12115 0.00001 0.00000 -0.00008 -0.00008 2.12107 A3 2.05331 0.00002 0.00000 0.00001 0.00001 2.05332 A4 2.12259 0.00001 0.00000 -0.00014 -0.00014 2.12245 A5 2.11843 -0.00001 0.00000 0.00002 0.00002 2.11845 A6 2.04199 0.00000 0.00000 0.00012 0.00012 2.04211 A7 2.05100 0.00002 0.00000 -0.00004 -0.00004 2.05097 A8 2.10269 -0.00004 0.00000 0.00045 0.00045 2.10314 A9 2.12268 0.00003 0.00000 -0.00027 -0.00027 2.12241 A10 2.06208 0.00000 0.00000 0.00028 0.00028 2.06236 A11 2.11048 0.00015 0.00000 -0.00047 -0.00047 2.11001 A12 2.10250 -0.00014 0.00000 0.00052 0.00052 2.10302 A13 2.12395 0.00003 0.00000 -0.00016 -0.00016 2.12380 A14 2.04188 -0.00001 0.00000 0.00019 0.00019 2.04208 A15 2.11729 -0.00002 0.00000 -0.00003 -0.00003 2.11726 A16 2.09757 -0.00003 0.00000 0.00000 0.00000 2.09757 A17 2.05840 0.00002 0.00000 0.00006 0.00006 2.05846 A18 2.12721 0.00001 0.00000 -0.00006 -0.00006 2.12716 A19 2.12632 -0.00006 0.00000 -0.00007 -0.00007 2.12626 A20 2.14643 -0.00008 0.00000 0.00011 0.00011 2.14654 A21 1.94794 0.00003 0.00000 0.00001 0.00001 1.94794 A22 2.16418 0.00001 0.00000 0.00002 0.00002 2.16420 A23 1.67046 0.00061 0.00000 0.00277 0.00277 1.67322 A24 2.13120 -0.00003 0.00000 0.00026 0.00025 2.13145 A25 1.43630 -0.00002 0.00000 -0.00192 -0.00192 1.43439 A26 1.97898 -0.00002 0.00000 -0.00091 -0.00092 1.97807 A27 1.72468 -0.00032 0.00000 0.00329 0.00329 1.72796 A28 2.24650 -0.00006 0.00000 0.00017 0.00017 2.24667 A29 2.12890 0.00050 0.00000 -0.00093 -0.00093 2.12797 D1 0.02037 -0.00004 0.00000 -0.00024 -0.00024 0.02013 D2 3.14153 -0.00007 0.00000 -0.00019 -0.00019 3.14134 D3 -3.12225 0.00001 0.00000 -0.00008 -0.00008 -3.12233 D4 -0.00109 -0.00003 0.00000 -0.00003 -0.00003 -0.00112 D5 -0.00500 0.00003 0.00000 0.00011 0.00011 -0.00489 D6 3.13461 0.00003 0.00000 0.00013 0.00013 3.13474 D7 3.13758 -0.00001 0.00000 -0.00004 -0.00004 3.13754 D8 -0.00599 -0.00001 0.00000 -0.00002 -0.00002 -0.00601 D9 -0.00964 -0.00002 0.00000 -0.00031 -0.00031 -0.00995 D10 -3.02809 -0.00014 0.00000 -0.00156 -0.00156 -3.02965 D11 -3.13166 0.00001 0.00000 -0.00035 -0.00035 -3.13201 D12 0.13308 -0.00011 0.00000 -0.00160 -0.00160 0.13148 D13 -0.01515 0.00009 0.00000 0.00093 0.00093 -0.01422 D14 -3.02072 -0.00001 0.00000 -0.00190 -0.00190 -3.02263 D15 3.00180 0.00020 0.00000 0.00225 0.00225 3.00405 D16 -0.00377 0.00010 0.00000 -0.00058 -0.00058 -0.00436 D17 -0.03278 -0.00008 0.00000 -0.00104 -0.00104 -0.03383 D18 -2.77047 0.00025 0.00000 -0.00119 -0.00119 -2.77167 D19 -3.04609 -0.00020 0.00000 -0.00237 -0.00237 -3.04845 D20 0.49940 0.00013 0.00000 -0.00251 -0.00251 0.49689 D21 0.03073 -0.00010 0.00000 -0.00109 -0.00109 0.02964 D22 -3.12247 -0.00006 0.00000 -0.00062 -0.00062 -3.12310 D23 3.03695 0.00002 0.00000 0.00165 0.00165 3.03860 D24 -0.11625 0.00006 0.00000 0.00212 0.00212 -0.11414 D25 -0.39859 0.00001 0.00000 0.00366 0.00366 -0.39493 D26 1.07696 0.00040 0.00000 0.00319 0.00319 1.08016 D27 2.89487 0.00042 0.00000 0.00910 0.00910 2.90397 D28 2.88216 -0.00010 0.00000 0.00078 0.00078 2.88295 D29 -1.92547 0.00028 0.00000 0.00032 0.00031 -1.92515 D30 -0.10756 0.00030 0.00000 0.00622 0.00622 -0.10134 D31 -0.02101 0.00004 0.00000 0.00057 0.00057 -0.02044 D32 3.12264 0.00004 0.00000 0.00055 0.00055 3.12319 D33 3.13270 0.00000 0.00000 0.00008 0.00008 3.13278 D34 -0.00683 0.00000 0.00000 0.00006 0.00006 -0.00678 D35 -0.99535 0.00008 0.00000 0.00469 0.00470 -0.99065 D36 1.16207 0.00003 0.00000 0.00439 0.00439 1.16646 D37 3.12738 0.00003 0.00000 0.00298 0.00298 3.13036 D38 -1.81344 -0.00002 0.00000 -0.00500 -0.00500 -1.81844 Item Value Threshold Converged? Maximum Force 0.000878 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.013974 0.001800 NO RMS Displacement 0.003343 0.001200 NO Predicted change in Energy=-5.180552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173363 0.761249 -0.006385 2 6 0 -2.318470 1.210095 0.560490 3 6 0 -3.315928 0.290603 1.103018 4 6 0 -3.040767 -1.138911 1.001504 5 6 0 -1.803347 -1.557469 0.352466 6 6 0 -0.907012 -0.657672 -0.117450 7 1 0 -4.763067 1.815928 1.549958 8 1 0 -0.421912 1.448920 -0.394820 9 1 0 -2.527922 2.275355 0.648893 10 6 0 -4.523961 0.760068 1.552906 11 6 0 -3.985844 -2.064718 1.359868 12 1 0 -1.625237 -2.630381 0.271091 13 1 0 0.024416 -0.966161 -0.586802 14 1 0 -4.806137 -1.861935 2.038815 15 16 0 -5.893233 -0.131188 -0.136513 16 8 0 -5.390786 -1.493418 -0.057502 17 8 0 -7.155745 0.381392 0.290318 18 1 0 -5.149023 0.210743 2.249278 19 1 0 -3.895456 -3.112124 1.096535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354282 0.000000 3 C 2.458224 1.461070 0.000000 4 C 2.848446 2.496805 1.459291 0.000000 5 C 2.429426 2.822771 2.503318 1.458647 0.000000 6 C 1.447970 2.437288 2.862105 2.456941 1.354205 7 H 4.052224 2.705944 2.149554 3.463841 4.644754 8 H 1.090161 2.136957 3.458402 3.937638 3.391928 9 H 2.134651 1.089249 2.183214 3.470527 3.911958 10 C 3.695659 2.460001 1.371912 2.471848 3.770116 11 C 4.214592 3.760790 2.462173 1.370662 2.456716 12 H 3.432832 3.913257 3.476015 2.182134 1.090635 13 H 2.180712 3.397275 3.948777 3.456574 2.138361 14 H 4.925544 4.220343 2.780262 2.171476 3.457343 15 S 4.805262 3.881209 2.890821 3.232205 4.358961 16 O 4.782551 4.138843 2.972301 2.601876 3.611357 17 O 6.001768 4.915178 3.925930 4.444114 5.693085 18 H 4.604013 3.444232 2.163452 2.797007 4.232967 19 H 4.860991 4.632041 3.451730 2.152461 2.710629 6 7 8 9 10 6 C 0.000000 7 H 4.875254 0.000000 8 H 2.179447 4.771004 0.000000 9 H 3.437627 2.453337 2.491507 0.000000 10 C 4.228758 1.082599 4.592925 2.664114 0.000000 11 C 3.693434 3.962275 5.303414 4.633277 2.882057 12 H 2.135038 5.590272 4.304895 5.002381 4.641206 13 H 1.087664 5.935128 2.463469 4.306831 5.314691 14 H 4.615507 3.710460 6.008807 4.923344 2.681535 15 S 5.013975 2.812956 5.700773 4.211131 2.350187 16 O 4.561392 3.732255 5.784535 4.785252 2.902241 17 O 6.347645 3.060963 6.852265 5.013225 2.943435 18 H 4.934592 1.792939 5.556069 3.700543 1.085078 19 H 4.053256 5.024344 5.923914 5.576330 3.949325 11 12 13 14 15 11 C 0.000000 12 H 2.660428 0.000000 13 H 4.591137 2.495388 0.000000 14 H 1.083960 3.719339 5.570504 0.000000 15 S 3.100939 4.962650 5.993204 2.984848 0.000000 16 O 2.075857 3.947154 5.466495 2.207298 1.454086 17 O 4.144353 6.297434 7.357985 3.689230 1.427887 18 H 2.705874 4.939866 6.016054 2.111364 2.522452 19 H 1.083777 2.463195 4.775371 1.811134 3.794403 16 17 18 19 16 O 0.000000 17 O 2.598263 0.000000 18 H 2.878168 2.809552 0.000000 19 H 2.487574 4.846042 3.733857 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.719853 -1.137859 -0.451747 2 6 0 -1.567083 -1.555081 0.123688 3 6 0 -0.585202 -0.607494 0.645905 4 6 0 -0.884651 0.814670 0.514334 5 6 0 -2.129236 1.198307 -0.142538 6 6 0 -3.010318 0.273663 -0.592649 7 1 0 0.887808 -2.098211 1.124015 8 1 0 -3.459648 -1.846268 -0.824992 9 1 0 -1.339527 -2.614518 0.234483 10 6 0 0.630795 -1.046738 1.104771 11 6 0 0.044685 1.763778 0.852333 12 1 0 -2.325582 2.266074 -0.246491 13 1 0 -3.947020 0.556275 -1.067763 14 1 0 0.868546 1.589386 1.534835 15 16 0 1.984123 -0.168354 -0.604126 16 8 0 1.458628 1.186515 -0.553625 17 8 0 3.255315 -0.650261 -0.167437 18 1 0 1.246679 -0.472245 1.788904 19 1 0 -0.063584 2.803682 0.566939 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0117873 0.6907870 0.5919428 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3184934007 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\2_SO2_exo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000768 0.000209 0.000464 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372757905001E-02 A.U. after 14 cycles NFock= 13 Conv=0.94D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000512 -0.000000587 0.000001326 2 6 0.000000990 0.000002994 -0.000004014 3 6 -0.000045425 -0.000003282 -0.000016753 4 6 0.000018554 -0.000021764 0.000020352 5 6 -0.000002116 0.000006101 0.000001825 6 6 -0.000001222 0.000002032 -0.000000524 7 1 -0.000020473 -0.000028302 -0.000032110 8 1 -0.000000413 -0.000000011 -0.000000051 9 1 -0.000000748 0.000000009 -0.000000687 10 6 -0.000017025 -0.000036754 -0.000019882 11 6 -0.000066380 0.000000941 -0.000040833 12 1 0.000000529 0.000000340 0.000000026 13 1 0.000000222 -0.000000317 0.000000577 14 1 0.000017169 -0.000000844 0.000006848 15 16 0.000064535 0.000043476 0.000072766 16 8 0.000010672 0.000025952 0.000051874 17 8 0.000020633 -0.000001034 0.000000576 18 1 -0.000008389 0.000008932 -0.000033546 19 1 0.000028376 0.000002115 -0.000007769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072766 RMS 0.000023610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000338155 RMS 0.000078269 Search for a saddle point. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.08045 0.00386 0.00745 0.00898 0.01117 Eigenvalues --- 0.01655 0.01673 0.02192 0.02281 0.02387 Eigenvalues --- 0.02632 0.02768 0.03046 0.03253 0.04347 Eigenvalues --- 0.04962 0.06457 0.07046 0.07879 0.08474 Eigenvalues --- 0.10278 0.10723 0.10945 0.11124 0.11212 Eigenvalues --- 0.11337 0.14196 0.14848 0.15031 0.16483 Eigenvalues --- 0.20048 0.23708 0.25814 0.26252 0.26371 Eigenvalues --- 0.26651 0.27396 0.27500 0.27966 0.28061 Eigenvalues --- 0.29229 0.40554 0.41600 0.42471 0.45491 Eigenvalues --- 0.49680 0.61949 0.63728 0.66919 0.70761 Eigenvalues --- 0.86798 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 A28 1 -0.72779 0.29428 0.25092 0.21639 -0.16458 D25 R7 R9 R6 A27 1 -0.15929 0.15632 0.13971 -0.13666 0.13449 RFO step: Lambda0=7.847274608D-07 Lambda=-1.50370495D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184893 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55922 0.00001 0.00000 -0.00004 -0.00004 2.55918 R2 2.73627 0.00002 0.00000 0.00006 0.00006 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76102 0.00000 0.00000 0.00005 0.00005 2.76107 R5 2.05838 0.00000 0.00000 0.00001 0.00001 2.05839 R6 2.75766 -0.00006 0.00000 0.00017 0.00017 2.75783 R7 2.59254 -0.00001 0.00000 -0.00010 -0.00010 2.59244 R8 2.75644 -0.00001 0.00000 0.00013 0.00013 2.75657 R9 2.59018 -0.00008 0.00000 -0.00029 -0.00029 2.58989 R10 2.55908 0.00001 0.00000 -0.00006 -0.00006 2.55902 R11 2.06100 0.00000 0.00000 0.00001 0.00001 2.06101 R12 2.05539 0.00000 0.00000 0.00001 0.00001 2.05540 R13 2.04581 -0.00002 0.00000 -0.00001 -0.00001 2.04581 R14 2.05050 -0.00002 0.00000 0.00001 0.00001 2.05051 R15 2.04839 -0.00001 0.00000 -0.00008 -0.00008 2.04830 R16 3.92280 -0.00013 0.00000 0.00376 0.00376 3.92656 R17 2.04804 0.00000 0.00000 0.00001 0.00001 2.04805 R18 2.74782 0.00001 0.00000 -0.00028 -0.00028 2.74754 R19 2.69832 -0.00002 0.00000 -0.00004 -0.00004 2.69827 A1 2.10880 0.00000 0.00000 -0.00002 -0.00002 2.10878 A2 2.12107 0.00000 0.00000 0.00002 0.00002 2.12109 A3 2.05332 0.00000 0.00000 -0.00001 -0.00001 2.05331 A4 2.12245 -0.00002 0.00000 0.00001 0.00001 2.12246 A5 2.11845 0.00001 0.00000 0.00001 0.00001 2.11846 A6 2.04211 0.00001 0.00000 -0.00002 -0.00002 2.04209 A7 2.05097 0.00001 0.00000 0.00005 0.00005 2.05101 A8 2.10314 0.00007 0.00000 -0.00009 -0.00009 2.10305 A9 2.12241 -0.00008 0.00000 0.00005 0.00005 2.12246 A10 2.06236 0.00003 0.00000 -0.00014 -0.00014 2.06223 A11 2.11001 -0.00020 0.00000 0.00021 0.00021 2.11022 A12 2.10302 0.00016 0.00000 0.00000 0.00000 2.10301 A13 2.12380 -0.00003 0.00000 0.00006 0.00006 2.12386 A14 2.04208 0.00001 0.00000 -0.00004 -0.00004 2.04203 A15 2.11726 0.00001 0.00000 -0.00002 -0.00002 2.11724 A16 2.09757 0.00000 0.00000 0.00003 0.00003 2.09760 A17 2.05846 0.00000 0.00000 -0.00003 -0.00003 2.05843 A18 2.12716 0.00000 0.00000 0.00000 0.00000 2.12716 A19 2.12626 0.00001 0.00000 0.00015 0.00015 2.12640 A20 2.14654 0.00002 0.00000 0.00011 0.00011 2.14665 A21 1.94794 -0.00001 0.00000 -0.00003 -0.00003 1.94791 A22 2.16420 -0.00003 0.00000 0.00041 0.00041 2.16461 A23 1.67322 -0.00031 0.00000 -0.00022 -0.00022 1.67301 A24 2.13145 0.00003 0.00000 -0.00039 -0.00039 2.13106 A25 1.43439 0.00001 0.00000 -0.00248 -0.00248 1.43190 A26 1.97807 0.00001 0.00000 0.00004 0.00004 1.97810 A27 1.72796 0.00026 0.00000 0.00242 0.00242 1.73038 A28 2.24667 0.00001 0.00000 0.00041 0.00041 2.24709 A29 2.12797 -0.00034 0.00000 0.00032 0.00032 2.12829 D1 0.02013 0.00002 0.00000 0.00015 0.00015 0.02028 D2 3.14134 0.00003 0.00000 0.00025 0.00025 3.14159 D3 -3.12233 0.00000 0.00000 0.00005 0.00005 -3.12228 D4 -0.00112 0.00001 0.00000 0.00015 0.00015 -0.00097 D5 -0.00489 -0.00001 0.00000 -0.00005 -0.00005 -0.00494 D6 3.13474 -0.00002 0.00000 -0.00012 -0.00012 3.13462 D7 3.13754 0.00001 0.00000 0.00005 0.00005 3.13758 D8 -0.00601 0.00000 0.00000 -0.00002 -0.00002 -0.00603 D9 -0.00995 0.00001 0.00000 -0.00015 -0.00015 -0.01009 D10 -3.02965 0.00006 0.00000 -0.00022 -0.00022 -3.02987 D11 -3.13201 -0.00001 0.00000 -0.00024 -0.00024 -3.13225 D12 0.13148 0.00005 0.00000 -0.00031 -0.00031 0.13116 D13 -0.01422 -0.00003 0.00000 0.00005 0.00005 -0.01417 D14 -3.02263 0.00000 0.00000 -0.00053 -0.00053 -3.02315 D15 3.00405 -0.00008 0.00000 0.00011 0.00011 3.00416 D16 -0.00436 -0.00005 0.00000 -0.00047 -0.00047 -0.00482 D17 -0.03383 0.00001 0.00000 0.00001 0.00001 -0.03382 D18 -2.77167 -0.00005 0.00000 -0.00069 -0.00069 -2.77236 D19 -3.04845 0.00006 0.00000 -0.00007 -0.00007 -3.04852 D20 0.49689 0.00000 0.00000 -0.00077 -0.00077 0.49612 D21 0.02964 0.00004 0.00000 0.00005 0.00005 0.02969 D22 -3.12310 0.00003 0.00000 0.00013 0.00013 -3.12297 D23 3.03860 -0.00002 0.00000 0.00064 0.00064 3.03924 D24 -0.11414 -0.00003 0.00000 0.00072 0.00072 -0.11342 D25 -0.39493 -0.00003 0.00000 0.00166 0.00166 -0.39327 D26 1.08016 -0.00023 0.00000 -0.00146 -0.00146 1.07869 D27 2.90397 -0.00012 0.00000 0.00122 0.00122 2.90518 D28 2.88295 0.00001 0.00000 0.00108 0.00108 2.88403 D29 -1.92515 -0.00018 0.00000 -0.00204 -0.00204 -1.92720 D30 -0.10134 -0.00008 0.00000 0.00064 0.00064 -0.10071 D31 -0.02044 -0.00002 0.00000 -0.00005 -0.00005 -0.02048 D32 3.12319 -0.00001 0.00000 0.00002 0.00002 3.12321 D33 3.13278 0.00000 0.00000 -0.00013 -0.00013 3.13265 D34 -0.00678 0.00000 0.00000 -0.00006 -0.00006 -0.00684 D35 -0.99065 0.00003 0.00000 0.00433 0.00432 -0.98633 D36 1.16646 0.00003 0.00000 0.00468 0.00468 1.17114 D37 3.13036 0.00002 0.00000 0.00423 0.00423 3.13459 D38 -1.81844 0.00002 0.00000 -0.00495 -0.00495 -1.82339 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.010526 0.001800 NO RMS Displacement 0.001847 0.001200 NO Predicted change in Energy=-3.595403D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173935 0.761360 -0.006598 2 6 0 -2.319216 1.209788 0.560200 3 6 0 -3.316270 0.289944 1.102944 4 6 0 -3.040601 -1.139574 1.001575 5 6 0 -1.802969 -1.557608 0.352448 6 6 0 -0.907035 -0.657500 -0.117544 7 1 0 -4.763879 1.814839 1.549993 8 1 0 -0.422771 1.449279 -0.395155 9 1 0 -2.529203 2.274973 0.648313 10 6 0 -4.524326 0.759085 1.552947 11 6 0 -3.984808 -2.065774 1.360634 12 1 0 -1.624459 -2.630455 0.271031 13 1 0 0.024485 -0.965645 -0.586953 14 1 0 -4.805751 -1.863369 2.038835 15 16 0 -5.892158 -0.129419 -0.136221 16 8 0 -5.393217 -1.492675 -0.055481 17 8 0 -7.154121 0.386962 0.287566 18 1 0 -5.149506 0.209447 2.248977 19 1 0 -3.893056 -3.113281 1.098159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458235 1.461095 0.000000 4 C 2.848580 2.496940 1.459381 0.000000 5 C 2.429447 2.822791 2.503352 1.458715 0.000000 6 C 1.448001 2.437284 2.862106 2.457015 1.354173 7 H 4.052221 2.705948 2.149588 3.463958 4.644835 8 H 1.090163 2.136952 3.458424 3.937772 3.391935 9 H 2.134639 1.089255 2.183232 3.470656 3.911985 10 C 3.695580 2.459917 1.371858 2.471914 3.770152 11 C 4.214620 3.760878 2.462267 1.370510 2.456643 12 H 3.432850 3.913281 3.476066 2.182173 1.090640 13 H 2.180727 3.397264 3.948785 3.456649 2.138337 14 H 4.925758 4.220606 2.780505 2.171530 3.457469 15 S 4.803324 3.878709 2.889047 3.232085 4.358897 16 O 4.783869 4.139063 2.972102 2.603239 3.613931 17 O 5.999111 4.911993 3.924711 4.445354 5.693890 18 H 4.604063 3.444298 2.163475 2.797025 4.233038 19 H 4.860757 4.631986 3.451760 2.152099 2.710105 6 7 8 9 10 6 C 0.000000 7 H 4.875282 0.000000 8 H 2.179472 4.771001 0.000000 9 H 3.437639 2.453268 2.491516 0.000000 10 C 4.228717 1.082594 4.592845 2.663981 0.000000 11 C 3.693363 3.962571 5.303443 4.633387 2.882342 12 H 2.135003 5.590379 4.304891 5.002412 4.641284 13 H 1.087672 5.935155 2.463470 4.306833 5.314655 14 H 4.615634 3.710786 6.009032 4.923626 2.681894 15 S 5.013049 2.810065 5.698554 4.207856 2.348125 16 O 4.563682 3.730048 5.785827 4.784670 2.900420 17 O 6.346739 3.057092 6.848773 5.008451 2.942021 18 H 4.934630 1.792922 5.556135 3.700609 1.085085 19 H 4.052791 5.024823 5.923666 5.576355 3.949753 11 12 13 14 15 11 C 0.000000 12 H 2.660329 0.000000 13 H 4.591058 2.495344 0.000000 14 H 1.083915 3.719432 5.570624 0.000000 15 S 3.102907 4.963294 5.992420 2.986258 0.000000 16 O 2.077845 3.950277 5.469161 2.206512 1.453935 17 O 4.148727 6.299385 7.357086 3.694020 1.427864 18 H 2.705976 4.939967 6.016106 2.111610 2.521017 19 H 1.083781 2.462478 4.774838 1.811122 3.797833 16 17 18 19 16 O 0.000000 17 O 2.598365 0.000000 18 H 2.875263 2.810182 0.000000 19 H 2.491532 4.852145 3.734109 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718144 -1.140439 -0.450552 2 6 0 -1.564882 -1.555381 0.125492 3 6 0 -0.584300 -0.605815 0.646630 4 6 0 -0.885517 0.815888 0.513125 5 6 0 -2.130592 1.196934 -0.144479 6 6 0 -3.010404 0.270549 -0.593395 7 1 0 0.890462 -2.094082 1.127111 8 1 0 -3.456983 -1.850293 -0.822950 9 1 0 -1.335855 -2.614375 0.237545 10 6 0 0.632067 -1.042982 1.106336 11 6 0 0.042066 1.766706 0.850514 12 1 0 -2.328281 2.264302 -0.250031 13 1 0 -3.947406 0.551292 -1.069042 14 1 0 0.866670 1.594408 1.532581 15 16 0 1.983361 -0.168631 -0.603404 16 8 0 1.460139 1.186967 -0.553200 17 8 0 3.254465 -0.652650 -0.168874 18 1 0 1.247494 -0.466645 1.789339 19 1 0 -0.068471 2.806196 0.564467 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0108806 0.6910093 0.5920054 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3189287727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\2_SO2_exo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000728 0.000013 -0.000234 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372756989879E-02 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000830 -0.000000185 -0.000004206 2 6 -0.000002565 -0.000001143 0.000001118 3 6 0.000015617 -0.000002089 -0.000012260 4 6 0.000016370 0.000011009 0.000034790 5 6 -0.000000679 -0.000001662 -0.000004975 6 6 -0.000000064 -0.000000371 -0.000001170 7 1 0.000005513 0.000011942 0.000003375 8 1 0.000000223 -0.000000133 -0.000000018 9 1 0.000002300 0.000000262 0.000004803 10 6 -0.000002053 0.000012860 0.000006297 11 6 0.000009722 -0.000016010 0.000029678 12 1 0.000001328 -0.000000141 0.000003865 13 1 0.000000877 0.000000324 0.000001232 14 1 0.000010861 0.000007824 0.000012048 15 16 -0.000052652 -0.000022177 -0.000054732 16 8 0.000022177 -0.000008129 -0.000023448 17 8 -0.000004970 0.000003345 0.000014324 18 1 0.000009810 0.000000534 0.000023768 19 1 -0.000030984 0.000003942 -0.000034489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054732 RMS 0.000015942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000174060 RMS 0.000036085 Search for a saddle point. Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08902 0.00604 0.00756 0.00896 0.01117 Eigenvalues --- 0.01638 0.01932 0.02250 0.02277 0.02423 Eigenvalues --- 0.02556 0.02780 0.03044 0.03263 0.04342 Eigenvalues --- 0.04962 0.06457 0.07052 0.07895 0.08477 Eigenvalues --- 0.10281 0.10723 0.10945 0.11129 0.11212 Eigenvalues --- 0.11358 0.14196 0.14848 0.15033 0.16484 Eigenvalues --- 0.20056 0.23851 0.25837 0.26252 0.26375 Eigenvalues --- 0.26662 0.27399 0.27500 0.27968 0.28061 Eigenvalues --- 0.29315 0.40558 0.41600 0.42508 0.45494 Eigenvalues --- 0.49692 0.62026 0.63728 0.66921 0.70770 Eigenvalues --- 0.87089 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 D25 1 -0.73752 0.28037 0.23690 0.21466 -0.17136 A28 R7 R9 D28 R6 1 -0.15925 0.15470 0.13893 -0.13843 -0.13587 RFO step: Lambda0=1.215916169D-07 Lambda=-5.60616060D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094527 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 0.00000 0.00000 2.55918 R2 2.73633 -0.00001 0.00000 -0.00001 -0.00001 2.73632 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76107 0.00000 0.00000 0.00001 0.00001 2.76108 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75783 0.00003 0.00000 -0.00001 -0.00001 2.75782 R7 2.59244 0.00001 0.00000 0.00000 0.00000 2.59244 R8 2.75657 0.00001 0.00000 -0.00001 -0.00001 2.75656 R9 2.58989 0.00004 0.00000 0.00006 0.00006 2.58995 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00001 0.00000 0.00000 0.00000 2.04581 R14 2.05051 0.00001 0.00000 -0.00001 -0.00001 2.05050 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92656 0.00006 0.00000 -0.00083 -0.00083 3.92573 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74754 0.00000 0.00000 0.00002 0.00002 2.74755 R19 2.69827 0.00001 0.00000 0.00002 0.00002 2.69829 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12246 0.00001 0.00000 0.00002 0.00002 2.12248 A5 2.11846 0.00000 0.00000 -0.00001 -0.00001 2.11845 A6 2.04209 0.00000 0.00000 -0.00002 -0.00002 2.04208 A7 2.05101 0.00000 0.00000 -0.00004 -0.00004 2.05098 A8 2.10305 -0.00003 0.00000 -0.00003 -0.00003 2.10302 A9 2.12246 0.00004 0.00000 0.00006 0.00006 2.12252 A10 2.06223 -0.00001 0.00000 0.00003 0.00003 2.06225 A11 2.11022 0.00008 0.00000 -0.00007 -0.00007 2.11015 A12 2.10301 -0.00007 0.00000 -0.00003 -0.00003 2.10299 A13 2.12386 0.00001 0.00000 0.00000 0.00000 2.12386 A14 2.04203 -0.00001 0.00000 -0.00001 -0.00001 2.04202 A15 2.11724 -0.00001 0.00000 0.00001 0.00001 2.11724 A16 2.09760 0.00000 0.00000 -0.00001 -0.00001 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12716 0.00000 0.00000 0.00001 0.00001 2.12717 A19 2.12640 -0.00001 0.00000 -0.00004 -0.00004 2.12636 A20 2.14665 -0.00001 0.00000 -0.00004 -0.00004 2.14662 A21 1.94791 0.00001 0.00000 0.00005 0.00005 1.94796 A22 2.16461 0.00000 0.00000 -0.00023 -0.00023 2.16438 A23 1.67301 0.00014 0.00000 0.00001 0.00001 1.67302 A24 2.13106 -0.00001 0.00000 0.00015 0.00015 2.13121 A25 1.43190 0.00000 0.00000 0.00111 0.00111 1.43302 A26 1.97810 0.00000 0.00000 0.00013 0.00013 1.97823 A27 1.73038 -0.00014 0.00000 -0.00148 -0.00148 1.72891 A28 2.24709 -0.00001 0.00000 -0.00016 -0.00016 2.24692 A29 2.12829 0.00017 0.00000 -0.00003 -0.00003 2.12826 D1 0.02028 -0.00001 0.00000 -0.00015 -0.00015 0.02013 D2 3.14159 -0.00001 0.00000 -0.00025 -0.00025 3.14134 D3 -3.12228 0.00000 0.00000 -0.00005 -0.00005 -3.12233 D4 -0.00097 -0.00001 0.00000 -0.00015 -0.00015 -0.00113 D5 -0.00494 0.00001 0.00000 0.00009 0.00009 -0.00486 D6 3.13462 0.00001 0.00000 0.00016 0.00016 3.13479 D7 3.13758 0.00000 0.00000 -0.00001 -0.00001 3.13758 D8 -0.00603 0.00000 0.00000 0.00007 0.00007 -0.00596 D9 -0.01009 0.00000 0.00000 0.00008 0.00008 -0.01002 D10 -3.02987 -0.00002 0.00000 0.00010 0.00010 -3.02976 D11 -3.13225 0.00000 0.00000 0.00018 0.00018 -3.13208 D12 0.13116 -0.00002 0.00000 0.00020 0.00020 0.13137 D13 -0.01417 0.00001 0.00000 0.00005 0.00005 -0.01412 D14 -3.02315 0.00001 0.00000 0.00064 0.00064 -3.02251 D15 3.00416 0.00003 0.00000 0.00001 0.00001 3.00417 D16 -0.00482 0.00003 0.00000 0.00060 0.00060 -0.00422 D17 -0.03382 0.00000 0.00000 0.00020 0.00020 -0.03361 D18 -2.77236 0.00003 0.00000 0.00028 0.00028 -2.77208 D19 -3.04852 -0.00002 0.00000 0.00024 0.00024 -3.04828 D20 0.49612 0.00001 0.00000 0.00031 0.00031 0.49643 D21 0.02969 -0.00001 0.00000 -0.00011 -0.00011 0.02958 D22 -3.12297 -0.00001 0.00000 -0.00021 -0.00021 -3.12318 D23 3.03924 0.00000 0.00000 -0.00070 -0.00070 3.03854 D24 -0.11342 0.00000 0.00000 -0.00080 -0.00080 -0.11422 D25 -0.39327 -0.00001 0.00000 -0.00111 -0.00111 -0.39438 D26 1.07869 0.00009 0.00000 0.00023 0.00023 1.07892 D27 2.90518 0.00002 0.00000 -0.00151 -0.00151 2.90368 D28 2.88403 -0.00001 0.00000 -0.00051 -0.00051 2.88351 D29 -1.92720 0.00008 0.00000 0.00083 0.00083 -1.92637 D30 -0.10071 0.00001 0.00000 -0.00091 -0.00091 -0.10161 D31 -0.02048 0.00001 0.00000 0.00004 0.00004 -0.02044 D32 3.12321 0.00000 0.00000 -0.00004 -0.00004 3.12318 D33 3.13265 0.00000 0.00000 0.00015 0.00015 3.13280 D34 -0.00684 0.00000 0.00000 0.00007 0.00007 -0.00677 D35 -0.98633 -0.00001 0.00000 -0.00230 -0.00230 -0.98863 D36 1.17114 -0.00002 0.00000 -0.00250 -0.00250 1.16864 D37 3.13459 -0.00001 0.00000 -0.00211 -0.00211 3.13247 D38 -1.82339 0.00002 0.00000 0.00312 0.00312 -1.82026 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004562 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-2.195127D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173754 0.761272 -0.006623 2 6 0 -2.318970 1.209849 0.560188 3 6 0 -3.316134 0.290158 1.103011 4 6 0 -3.040561 -1.139385 1.001774 5 6 0 -1.802931 -1.557593 0.352772 6 6 0 -0.906932 -0.657617 -0.117354 7 1 0 -4.763614 1.815277 1.549602 8 1 0 -0.422547 1.449089 -0.395270 9 1 0 -2.528788 2.275063 0.648345 10 6 0 -4.524153 0.759502 1.552900 11 6 0 -3.985188 -2.065443 1.360223 12 1 0 -1.624434 -2.630464 0.271650 13 1 0 0.024607 -0.965887 -0.586640 14 1 0 -4.805883 -1.862943 2.038696 15 16 0 -5.892902 -0.129877 -0.136306 16 8 0 -5.392113 -1.492537 -0.056798 17 8 0 -7.154948 0.384549 0.289642 18 1 0 -5.149281 0.210121 2.249165 19 1 0 -3.894271 -3.112756 1.096692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848566 2.496916 1.459378 0.000000 5 C 2.429437 2.822774 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470631 3.911967 10 C 3.695576 2.459902 1.371858 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370543 2.456647 12 H 3.432844 3.913264 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456648 2.138342 14 H 4.925667 4.220517 2.780414 2.171429 3.457354 15 S 4.804302 3.879814 2.889995 3.232674 4.359522 16 O 4.782962 4.138570 2.972011 2.602900 3.613061 17 O 6.000365 4.913349 3.925172 4.444962 5.693856 18 H 4.604038 3.444235 2.163447 2.797115 4.233105 19 H 4.860721 4.631881 3.451682 2.152213 2.710286 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491509 0.000000 10 C 4.228742 1.082595 4.592828 2.663949 0.000000 11 C 3.693354 3.962549 5.303405 4.633342 2.882347 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 H 4.615537 3.710835 6.008942 4.923548 2.681901 15 S 5.013857 2.810907 5.699560 4.209118 2.349018 16 O 4.562632 3.730571 5.784835 4.784418 2.901062 17 O 6.347398 3.058261 6.850371 5.010396 2.942362 18 H 4.934664 1.792946 5.556087 3.700486 1.085077 19 H 4.052877 5.024578 5.923618 5.576213 3.949590 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719295 5.570523 0.000000 15 S 3.102481 4.963787 5.993215 2.985927 0.000000 16 O 2.077405 3.949452 5.467994 2.207252 1.453943 17 O 4.146804 6.298986 7.357823 3.691682 1.427875 18 H 2.706200 4.940044 6.016137 2.111827 2.521714 19 H 1.083780 2.462815 4.774962 1.811198 3.796364 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.876713 2.809423 0.000000 19 H 2.489816 4.849174 3.734268 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718750 -1.139527 -0.451115 2 6 0 -1.565628 -1.555281 0.124625 3 6 0 -0.584631 -0.606444 0.646330 4 6 0 -0.885358 0.815450 0.513805 5 6 0 -2.130372 1.197409 -0.143370 6 6 0 -3.010544 0.271661 -0.592902 7 1 0 0.889619 -2.095645 1.125391 8 1 0 -3.457861 -1.848856 -0.823969 9 1 0 -1.337063 -2.614436 0.236089 10 6 0 0.631611 -1.044430 1.105589 11 6 0 0.042938 1.765661 0.851079 12 1 0 -2.327754 2.264923 -0.247992 13 1 0 -3.947519 0.553073 -1.068202 14 1 0 0.867293 1.592640 1.533262 15 16 0 1.983937 -0.168575 -0.603790 16 8 0 1.459265 1.186486 -0.553978 17 8 0 3.254983 -0.651201 -0.167511 18 1 0 1.247200 -0.468917 1.789128 19 1 0 -0.066488 2.805147 0.564592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113768 0.6908587 0.5919452 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166221827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\2_SO2_exo_optimisedTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000263 -0.000002 0.000061 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.372778324646E-02 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 0.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001403 -0.000002027 -0.000000561 2 6 -0.000001850 -0.000000270 0.000001117 3 6 0.000003814 -0.000003000 -0.000003176 4 6 0.000009602 0.000009368 -0.000000238 5 6 -0.000003079 -0.000000795 0.000002805 6 6 0.000000750 0.000002896 -0.000000650 7 1 -0.000000345 -0.000001150 -0.000000873 8 1 -0.000000057 -0.000000003 -0.000000024 9 1 -0.000000028 -0.000000047 -0.000000147 10 6 -0.000006711 -0.000003529 -0.000001116 11 6 -0.000018768 -0.000000638 -0.000014892 12 1 0.000000091 0.000000067 0.000000029 13 1 -0.000000081 -0.000000008 0.000000005 14 1 0.000001377 0.000000211 0.000003427 15 16 0.000002106 0.000012540 0.000004482 16 8 0.000008004 -0.000012769 0.000007366 17 8 0.000000651 0.000000122 0.000000559 18 1 0.000000393 0.000000811 -0.000001220 19 1 0.000002727 -0.000001780 0.000003108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018768 RMS 0.000004934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000025449 RMS 0.000005265 Search for a saddle point. Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08563 0.00539 0.00732 0.00885 0.01115 Eigenvalues --- 0.01657 0.01882 0.02243 0.02280 0.02431 Eigenvalues --- 0.02585 0.02776 0.03045 0.03252 0.04323 Eigenvalues --- 0.04962 0.06451 0.07042 0.07891 0.08479 Eigenvalues --- 0.10282 0.10724 0.10945 0.11136 0.11212 Eigenvalues --- 0.11423 0.14196 0.14848 0.15032 0.16483 Eigenvalues --- 0.20067 0.23866 0.25839 0.26252 0.26374 Eigenvalues --- 0.26662 0.27399 0.27499 0.27971 0.28061 Eigenvalues --- 0.29299 0.40559 0.41603 0.42512 0.45493 Eigenvalues --- 0.49705 0.62061 0.63728 0.66925 0.70773 Eigenvalues --- 0.87303 Eigenvectors required to have negative eigenvalues: R16 D20 D18 R18 A28 1 -0.72560 0.28753 0.24455 0.21500 -0.16543 D25 R7 R9 R6 D28 1 -0.16480 0.15465 0.13794 -0.13501 -0.13147 RFO step: Lambda0=9.066597279D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008624 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76109 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75784 R7 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59241 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00001 -0.00001 2.58994 R10 2.55902 0.00000 0.00000 0.00000 0.00000 2.55902 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92573 -0.00002 0.00000 0.00020 0.00020 3.92593 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00002 -0.00002 2.74754 R19 2.69829 0.00000 0.00000 -0.00001 -0.00001 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10302 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 0.00000 0.00000 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10298 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11724 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 0.00000 0.00000 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00002 0.00002 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00002 0.00000 0.00005 0.00005 1.67307 A24 2.13121 0.00000 0.00000 0.00000 0.00000 2.13121 A25 1.43302 0.00000 0.00000 -0.00011 -0.00011 1.43291 A26 1.97823 0.00000 0.00000 0.00000 0.00000 1.97823 A27 1.72891 0.00002 0.00000 0.00008 0.00008 1.72899 A28 2.24692 0.00000 0.00000 0.00004 0.00004 2.24696 A29 2.12826 -0.00003 0.00000 0.00000 0.00000 2.12826 D1 0.02013 0.00000 0.00000 0.00000 0.00000 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12233 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00485 D6 3.13479 0.00000 0.00000 0.00001 0.00001 3.13480 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13758 D8 -0.00596 0.00000 0.00000 0.00001 0.00001 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00002 -0.00002 -0.01003 D10 -3.02976 0.00000 0.00000 -0.00005 -0.00005 -3.02981 D11 -3.13208 0.00000 0.00000 -0.00002 -0.00002 -3.13210 D12 0.13137 0.00000 0.00000 -0.00005 -0.00005 0.13131 D13 -0.01412 0.00000 0.00000 0.00003 0.00003 -0.01409 D14 -3.02251 0.00000 0.00000 0.00001 0.00001 -3.02250 D15 3.00417 0.00000 0.00000 0.00006 0.00006 3.00424 D16 -0.00422 0.00000 0.00000 0.00004 0.00004 -0.00417 D17 -0.03361 0.00000 0.00000 0.00003 0.00003 -0.03358 D18 -2.77208 0.00000 0.00000 -0.00013 -0.00013 -2.77222 D19 -3.04828 0.00000 0.00000 -0.00001 -0.00001 -3.04829 D20 0.49643 0.00000 0.00000 -0.00017 -0.00017 0.49627 D21 0.02958 0.00000 0.00000 -0.00002 -0.00002 0.02956 D22 -3.12318 0.00000 0.00000 -0.00002 -0.00002 -3.12320 D23 3.03854 0.00000 0.00000 -0.00001 -0.00001 3.03853 D24 -0.11422 0.00000 0.00000 0.00000 0.00000 -0.11422 D25 -0.39438 0.00000 0.00000 0.00005 0.00005 -0.39433 D26 1.07892 -0.00001 0.00000 -0.00005 -0.00005 1.07888 D27 2.90368 0.00000 0.00000 0.00008 0.00008 2.90376 D28 2.88351 0.00000 0.00000 0.00003 0.00003 2.88354 D29 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D30 -0.10161 0.00000 0.00000 0.00006 0.00006 -0.10155 D31 -0.02044 0.00000 0.00000 0.00000 0.00000 -0.02044 D32 3.12318 0.00000 0.00000 0.00000 0.00000 3.12318 D33 3.13280 0.00000 0.00000 0.00000 0.00000 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98863 0.00000 0.00000 0.00023 0.00023 -0.98839 D36 1.16864 0.00000 0.00000 0.00023 0.00023 1.16887 D37 3.13247 0.00000 0.00000 0.00020 0.00020 3.13268 D38 -1.82026 0.00000 0.00000 -0.00021 -0.00021 -1.82047 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000086 0.001200 YES Predicted change in Energy= 1.359280D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8315 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.992 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.1093 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.1059 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3445 -DE/DX = 0.0 ! ! A27 A(16,11,19) 99.0591 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7391 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6102 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7699 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.574 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5925 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4548 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5267 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8092 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1773 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1265 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2417 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9259 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8287 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6536 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4436 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6947 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.945 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0955 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5443 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5964 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8177 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.3684 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2132 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3726 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.822 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1711 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6441 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.9583 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) 179.4776 -DE/DX = 0.0 ! ! D38 D(17,15,16,11) -104.2934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173754 0.761272 -0.006623 2 6 0 -2.318970 1.209849 0.560188 3 6 0 -3.316134 0.290158 1.103011 4 6 0 -3.040561 -1.139385 1.001774 5 6 0 -1.802931 -1.557593 0.352772 6 6 0 -0.906932 -0.657617 -0.117354 7 1 0 -4.763614 1.815277 1.549602 8 1 0 -0.422547 1.449089 -0.395270 9 1 0 -2.528788 2.275063 0.648345 10 6 0 -4.524153 0.759502 1.552900 11 6 0 -3.985188 -2.065443 1.360223 12 1 0 -1.624434 -2.630464 0.271650 13 1 0 0.024607 -0.965887 -0.586640 14 1 0 -4.805883 -1.862943 2.038696 15 16 0 -5.892902 -0.129877 -0.136306 16 8 0 -5.392113 -1.492537 -0.056798 17 8 0 -7.154948 0.384549 0.289642 18 1 0 -5.149281 0.210121 2.249165 19 1 0 -3.894271 -3.112756 1.096692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848566 2.496916 1.459378 0.000000 5 C 2.429437 2.822774 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470631 3.911967 10 C 3.695576 2.459902 1.371858 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370543 2.456647 12 H 3.432844 3.913264 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456648 2.138342 14 H 4.925667 4.220517 2.780414 2.171429 3.457354 15 S 4.804302 3.879814 2.889995 3.232674 4.359522 16 O 4.782962 4.138570 2.972011 2.602900 3.613061 17 O 6.000365 4.913349 3.925172 4.444962 5.693856 18 H 4.604038 3.444235 2.163447 2.797115 4.233105 19 H 4.860721 4.631881 3.451682 2.152213 2.710286 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491509 0.000000 10 C 4.228742 1.082595 4.592828 2.663949 0.000000 11 C 3.693354 3.962549 5.303405 4.633342 2.882347 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 H 4.615537 3.710835 6.008942 4.923548 2.681901 15 S 5.013857 2.810907 5.699560 4.209118 2.349018 16 O 4.562632 3.730571 5.784835 4.784418 2.901062 17 O 6.347398 3.058261 6.850371 5.010396 2.942362 18 H 4.934664 1.792946 5.556087 3.700486 1.085077 19 H 4.052877 5.024578 5.923618 5.576213 3.949590 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719295 5.570523 0.000000 15 S 3.102481 4.963787 5.993215 2.985927 0.000000 16 O 2.077405 3.949452 5.467994 2.207252 1.453943 17 O 4.146804 6.298986 7.357823 3.691682 1.427875 18 H 2.706200 4.940044 6.016137 2.111827 2.521714 19 H 1.083780 2.462815 4.774962 1.811198 3.796364 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.876713 2.809423 0.000000 19 H 2.489816 4.849174 3.734268 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718750 -1.139527 -0.451115 2 6 0 -1.565628 -1.555281 0.124625 3 6 0 -0.584631 -0.606444 0.646330 4 6 0 -0.885358 0.815450 0.513805 5 6 0 -2.130372 1.197409 -0.143370 6 6 0 -3.010544 0.271661 -0.592902 7 1 0 0.889619 -2.095645 1.125391 8 1 0 -3.457861 -1.848856 -0.823969 9 1 0 -1.337063 -2.614436 0.236089 10 6 0 0.631611 -1.044430 1.105589 11 6 0 0.042938 1.765661 0.851079 12 1 0 -2.327754 2.264923 -0.247992 13 1 0 -3.947519 0.553073 -1.068202 14 1 0 0.867293 1.592640 1.533262 15 16 0 1.983937 -0.168575 -0.603790 16 8 0 1.459265 1.186486 -0.553978 17 8 0 3.254983 -0.651201 -0.167511 18 1 0 1.247200 -0.468917 1.789128 19 1 0 -0.066488 2.805147 0.564592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113768 0.6908587 0.5919452 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543477 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089119 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852408 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801844 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633191 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204524 4 C -0.142572 5 C -0.069767 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543477 11 C -0.089119 12 H 0.143321 13 H 0.154487 14 H 0.147592 15 S 1.198156 16 O -0.638809 17 O -0.633191 18 H 0.178585 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204524 4 C -0.142572 5 C 0.073554 6 C -0.066662 10 C -0.188199 11 C 0.206238 15 S 1.198156 16 O -0.638809 17 O -0.633191 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166221827D+02 E-N=-6.031500399787D+02 KE=-3.430472222507D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C8H8O2S1|CP2215|20-Mar-201 8|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine||Title Card Required||0,1|C,-1.1737539968,0.761271728,-0.0 066229497|C,-2.3189702748,1.2098487436,0.5601882687|C,-3.3161336493,0. 2901582333,1.1030113986|C,-3.0405612107,-1.1393852733,1.0017737203|C,- 1.8029306614,-1.5575934501,0.3527718731|C,-0.9069318831,-0.6576167941, -0.1173538479|H,-4.7636135737,1.8152765553,1.5496017008|H,-0.422546512 ,1.4490894182,-0.3952704469|H,-2.5287883278,2.275062804,0.648344612|C, -4.5241526694,0.7595024718,1.5528995907|C,-3.9851875512,-2.0654428742, 1.3602231803|H,-1.6244335044,-2.6304641572,0.2716501838|H,0.0246072371 ,-0.9658866625,-0.5866401794|H,-4.805882542,-1.8629430554,2.0386960189 |S,-5.8929018129,-0.1298771053,-0.1363059462|O,-5.3921132064,-1.492536 5046,-0.0567978563|O,-7.1549484787,0.384548541,0.2896423664|H,-5.14928 08188,0.210120681,2.2491652603|H,-3.8942706036,-3.1127559196,1.0966920 524||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0037278|RMSD=3.915e-009| RMSF=4.934e-006|Dipole=1.1055628,-0.2424481,-0.1450778|PG=C01 [X(C8H8O 2S1)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 10:06:25 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: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\2_SO2_exo_optimisedTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1737539968,0.761271728,-0.0066229497 C,0,-2.3189702748,1.2098487436,0.5601882687 C,0,-3.3161336493,0.2901582333,1.1030113986 C,0,-3.0405612107,-1.1393852733,1.0017737203 C,0,-1.8029306614,-1.5575934501,0.3527718731 C,0,-0.9069318831,-0.6576167941,-0.1173538479 H,0,-4.7636135737,1.8152765553,1.5496017008 H,0,-0.422546512,1.4490894182,-0.3952704469 H,0,-2.5287883278,2.275062804,0.648344612 C,0,-4.5241526694,0.7595024718,1.5528995907 C,0,-3.9851875512,-2.0654428742,1.3602231803 H,0,-1.6244335044,-2.6304641572,0.2716501838 H,0,0.0246072371,-0.9658866625,-0.5866401794 H,0,-4.805882542,-1.8629430554,2.0386960189 S,0,-5.8929018129,-0.1298771053,-0.1363059462 O,0,-5.3921132064,-1.4925365046,-0.0567978563 O,0,-7.1549484787,0.384548541,0.2896423664 H,0,-5.1492808188,0.210120681,2.2491652603 H,0,-3.8942706036,-3.1127559196,1.0966920524 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.448 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4611 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0893 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4594 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3719 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3705 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3542 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0906 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0877 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0826 calculate D2E/DX2 analytically ! ! R14 R(10,18) 1.0851 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,16) 2.0774 calculate D2E/DX2 analytically ! ! R17 R(11,19) 1.0838 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.4539 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4279 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.8243 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.5295 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.6461 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.6094 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.3785 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 117.0024 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.5123 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.4943 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 121.6114 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.1584 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.9028 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.4922 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.6885 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.9992 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.3092 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.1829 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.9394 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 121.8776 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 121.8315 calculate D2E/DX2 analytically ! ! A20 A(3,10,18) 122.992 calculate D2E/DX2 analytically ! ! A21 A(7,10,18) 111.61 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 124.0098 calculate D2E/DX2 analytically ! ! A23 A(4,11,16) 95.857 calculate D2E/DX2 analytically ! ! A24 A(4,11,19) 122.1093 calculate D2E/DX2 analytically ! ! A25 A(14,11,16) 82.1059 calculate D2E/DX2 analytically ! ! A26 A(14,11,19) 113.3445 calculate D2E/DX2 analytically ! ! A27 A(16,11,19) 99.0591 calculate D2E/DX2 analytically ! ! A28 A(16,15,17) 128.7391 calculate D2E/DX2 analytically ! ! A29 A(11,16,15) 121.9403 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 1.1536 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9856 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -178.8965 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0645 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.2783 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.6102 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 179.7699 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.3416 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.574 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -173.5925 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -179.4548 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 7.5267 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.8092 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -173.1773 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 172.1265 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -0.2417 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) -1.9259 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,18) -158.8287 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -174.6536 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,18) 28.4436 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 1.6947 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -178.945 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 174.0955 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -6.5443 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) -22.5964 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,16) 61.8177 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,19) 166.3684 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) 165.2132 calculate D2E/DX2 analytically ! ! D29 D(5,4,11,16) -110.3726 calculate D2E/DX2 analytically ! ! D30 D(5,4,11,19) -5.822 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,1) -1.1711 calculate D2E/DX2 analytically ! ! D32 D(4,5,6,13) 178.9449 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,1) 179.496 calculate D2E/DX2 analytically ! ! D34 D(12,5,6,13) -0.388 calculate D2E/DX2 analytically ! ! D35 D(4,11,16,15) -56.6441 calculate D2E/DX2 analytically ! ! D36 D(14,11,16,15) 66.9583 calculate D2E/DX2 analytically ! ! D37 D(19,11,16,15) 179.4776 calculate D2E/DX2 analytically ! ! D38 D(17,15,16,11) -104.2934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173754 0.761272 -0.006623 2 6 0 -2.318970 1.209849 0.560188 3 6 0 -3.316134 0.290158 1.103011 4 6 0 -3.040561 -1.139385 1.001774 5 6 0 -1.802931 -1.557593 0.352772 6 6 0 -0.906932 -0.657617 -0.117354 7 1 0 -4.763614 1.815277 1.549602 8 1 0 -0.422547 1.449089 -0.395270 9 1 0 -2.528788 2.275063 0.648345 10 6 0 -4.524153 0.759502 1.552900 11 6 0 -3.985188 -2.065443 1.360223 12 1 0 -1.624434 -2.630464 0.271650 13 1 0 0.024607 -0.965887 -0.586640 14 1 0 -4.805883 -1.862943 2.038696 15 16 0 -5.892902 -0.129877 -0.136306 16 8 0 -5.392113 -1.492537 -0.056798 17 8 0 -7.154948 0.384549 0.289642 18 1 0 -5.149281 0.210121 2.249165 19 1 0 -3.894271 -3.112756 1.096692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354259 0.000000 3 C 2.458257 1.461103 0.000000 4 C 2.848566 2.496916 1.459378 0.000000 5 C 2.429437 2.822774 2.503364 1.458709 0.000000 6 C 1.447999 2.437282 2.862136 2.457015 1.354175 7 H 4.052142 2.705876 2.149564 3.463965 4.644814 8 H 1.090162 2.136951 3.458441 3.937758 3.391927 9 H 2.134634 1.089255 2.183227 3.470631 3.911967 10 C 3.695576 2.459902 1.371858 2.471954 3.770184 11 C 4.214587 3.760834 2.462244 1.370543 2.456647 12 H 3.432844 3.913264 3.476068 2.182158 1.090639 13 H 2.180726 3.397263 3.948813 3.456648 2.138342 14 H 4.925667 4.220517 2.780414 2.171429 3.457354 15 S 4.804302 3.879814 2.889995 3.232674 4.359522 16 O 4.782962 4.138570 2.972011 2.602900 3.613061 17 O 6.000365 4.913349 3.925172 4.444962 5.693856 18 H 4.604038 3.444235 2.163447 2.797115 4.233105 19 H 4.860721 4.631881 3.451682 2.152213 2.710286 6 7 8 9 10 6 C 0.000000 7 H 4.875237 0.000000 8 H 2.179467 4.770900 0.000000 9 H 3.437633 2.453184 2.491509 0.000000 10 C 4.228742 1.082595 4.592828 2.663949 0.000000 11 C 3.693354 3.962549 5.303405 4.633342 2.882347 12 H 2.135008 5.590369 4.304889 5.002395 4.641319 13 H 1.087670 5.935104 2.463469 4.306828 5.314679 14 H 4.615537 3.710835 6.008942 4.923548 2.681901 15 S 5.013857 2.810907 5.699560 4.209118 2.349018 16 O 4.562632 3.730571 5.784835 4.784418 2.901062 17 O 6.347398 3.058261 6.850371 5.010396 2.942362 18 H 4.934664 1.792946 5.556087 3.700486 1.085077 19 H 4.052877 5.024578 5.923618 5.576213 3.949590 11 12 13 14 15 11 C 0.000000 12 H 2.660338 0.000000 13 H 4.591052 2.495359 0.000000 14 H 1.083915 3.719295 5.570523 0.000000 15 S 3.102481 4.963787 5.993215 2.985927 0.000000 16 O 2.077405 3.949452 5.467994 2.207252 1.453943 17 O 4.146804 6.298986 7.357823 3.691682 1.427875 18 H 2.706200 4.940044 6.016137 2.111827 2.521714 19 H 1.083780 2.462815 4.774962 1.811198 3.796364 16 17 18 19 16 O 0.000000 17 O 2.598280 0.000000 18 H 2.876713 2.809423 0.000000 19 H 2.489816 4.849174 3.734268 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.718750 -1.139527 -0.451115 2 6 0 -1.565628 -1.555281 0.124625 3 6 0 -0.584631 -0.606444 0.646330 4 6 0 -0.885358 0.815450 0.513805 5 6 0 -2.130372 1.197409 -0.143370 6 6 0 -3.010544 0.271661 -0.592902 7 1 0 0.889619 -2.095645 1.125391 8 1 0 -3.457861 -1.848856 -0.823969 9 1 0 -1.337063 -2.614436 0.236089 10 6 0 0.631611 -1.044430 1.105589 11 6 0 0.042938 1.765661 0.851079 12 1 0 -2.327754 2.264923 -0.247992 13 1 0 -3.947519 0.553073 -1.068202 14 1 0 0.867293 1.592640 1.533262 15 16 0 1.983937 -0.168575 -0.603790 16 8 0 1.459265 1.186486 -0.553978 17 8 0 3.254983 -0.651201 -0.167511 18 1 0 1.247200 -0.468917 1.789128 19 1 0 -0.066488 2.805147 0.564592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0113768 0.6908587 0.5919452 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 337.3166221827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cp2215\Transition Structures Lab\Method 3 Xylylene SO2\Attempt 2 SO2_exo\2_SO2_exo_optimisedTS.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) = -0.372778324800E-02 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=3.22D-01 Max=4.71D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=8.14D-02 Max=7.46D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.85D-02 Max=2.65D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=8.45D-03 Max=6.23D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.60D-03 Max=1.94D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=4.96D-04 Max=3.79D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.57D-04 Max=1.56D-03 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=5.50D-05 Max=4.42D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 59 RMS=1.14D-05 Max=1.01D-04 NDo= 60 LinEq1: Iter= 9 NonCon= 46 RMS=2.59D-06 Max=2.21D-05 NDo= 60 LinEq1: Iter= 10 NonCon= 23 RMS=5.79D-07 Max=3.80D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=1.03D-07 Max=7.18D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 3 RMS=1.87D-08 Max=1.56D-07 NDo= 60 LinEq1: Iter= 13 NonCon= 0 RMS=3.87D-09 Max=3.47D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 13 iterations. Isotropic polarizability for W= 0.000000 108.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16873 -1.10168 -1.08056 -1.01845 -0.99243 Alpha occ. eigenvalues -- -0.90568 -0.84891 -0.77590 -0.74768 -0.71678 Alpha occ. eigenvalues -- -0.63686 -0.61353 -0.59376 -0.56141 -0.54490 Alpha occ. eigenvalues -- -0.54017 -0.53152 -0.51862 -0.51312 -0.49681 Alpha occ. eigenvalues -- -0.48165 -0.45781 -0.44367 -0.43622 -0.42761 Alpha occ. eigenvalues -- -0.40141 -0.38039 -0.34388 -0.31283 Alpha virt. eigenvalues -- -0.03882 -0.01312 0.02282 0.03064 0.04073 Alpha virt. eigenvalues -- 0.08866 0.10092 0.13864 0.14011 0.15607 Alpha virt. eigenvalues -- 0.16549 0.17958 0.18550 0.18986 0.20315 Alpha virt. eigenvalues -- 0.20569 0.20984 0.21087 0.21236 0.21969 Alpha virt. eigenvalues -- 0.22123 0.22269 0.23446 0.27921 0.28861 Alpha virt. eigenvalues -- 0.29451 0.29985 0.33106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.055095 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259803 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.795476 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142572 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.069767 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.221148 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.823307 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858728 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.839413 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.543477 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.089119 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856679 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.845513 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852408 0.000000 0.000000 0.000000 0.000000 15 S 0.000000 0.000000 4.801844 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.638809 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.633191 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821415 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 S 0.000000 16 O 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.852235 Mulliken charges: 1 1 C -0.055095 2 C -0.259803 3 C 0.204524 4 C -0.142572 5 C -0.069767 6 C -0.221148 7 H 0.176693 8 H 0.141272 9 H 0.160587 10 C -0.543477 11 C -0.089119 12 H 0.143321 13 H 0.154487 14 H 0.147592 15 S 1.198156 16 O -0.638809 17 O -0.633191 18 H 0.178585 19 H 0.147765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.086177 2 C -0.099215 3 C 0.204524 4 C -0.142572 5 C 0.073554 6 C -0.066662 10 C -0.188199 11 C 0.206238 15 S 1.198156 16 O -0.638809 17 O -0.633191 APT charges: 1 1 C 0.118612 2 C -0.407819 3 C 0.488965 4 C -0.430181 5 C 0.039202 6 C -0.439013 7 H 0.227718 8 H 0.172897 9 H 0.183926 10 C -0.885611 11 C 0.039432 12 H 0.161255 13 H 0.201006 14 H 0.129416 15 S 1.399860 16 O -0.536315 17 O -0.835925 18 H 0.186822 19 H 0.185734 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.291510 2 C -0.223893 3 C 0.488965 4 C -0.430181 5 C 0.200457 6 C -0.238007 10 C -0.471072 11 C 0.354582 15 S 1.399860 16 O -0.536315 17 O -0.835925 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.8206 Y= 0.5584 Z= -0.3802 Tot= 2.9004 N-N= 3.373166221827D+02 E-N=-6.031500399796D+02 KE=-3.430472222458D+01 Exact polarizability: 159.978 -11.122 117.254 17.450 0.062 47.191 Approx polarizability: 127.269 -14.941 106.598 18.808 -1.834 37.928 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -351.7842 -1.4130 -0.4275 -0.1149 0.3792 0.5478 Low frequencies --- 1.3385 66.1134 96.0159 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 69.2714089 37.4149432 41.2724764 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -351.7842 66.1134 96.0159 Red. masses -- 7.2556 7.5121 5.8483 Frc consts -- 0.5290 0.0193 0.0318 IR Inten -- 33.3701 3.0373 0.9187 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 -0.11 0.05 0.03 -0.22 -0.02 0.22 2 6 0.02 0.02 0.02 -0.04 0.01 -0.14 -0.18 -0.04 0.12 3 6 0.00 0.02 -0.06 -0.01 -0.03 -0.12 -0.06 -0.05 -0.09 4 6 0.02 -0.06 -0.06 -0.01 -0.01 -0.03 -0.02 -0.04 -0.13 5 6 0.05 -0.01 0.01 -0.10 0.03 0.16 0.01 -0.03 -0.17 6 6 0.01 -0.01 0.02 -0.16 0.06 0.21 -0.11 -0.02 0.03 7 1 0.14 0.06 -0.26 -0.04 -0.07 -0.18 -0.06 -0.07 -0.18 8 1 0.00 0.00 0.03 -0.14 0.08 0.04 -0.34 -0.01 0.43 9 1 0.00 0.02 0.03 0.00 0.01 -0.29 -0.24 -0.04 0.21 10 6 0.20 0.08 -0.27 -0.02 -0.07 -0.13 -0.04 -0.07 -0.15 11 6 0.31 -0.10 -0.29 0.03 -0.04 -0.10 -0.04 -0.05 -0.03 12 1 0.05 -0.01 0.02 -0.12 0.04 0.27 0.11 -0.03 -0.33 13 1 0.00 0.03 0.05 -0.23 0.09 0.38 -0.11 0.00 0.04 14 1 -0.02 -0.04 0.14 0.12 -0.06 -0.21 -0.12 -0.07 0.06 15 16 -0.12 -0.04 0.11 0.13 -0.06 0.00 0.13 0.10 0.00 16 8 -0.23 0.06 0.24 -0.04 -0.11 -0.24 0.18 0.11 0.17 17 8 -0.02 0.05 0.02 0.12 0.22 0.34 0.09 -0.04 -0.03 18 1 -0.04 -0.06 0.07 -0.03 -0.11 -0.08 -0.01 -0.09 -0.17 19 1 0.39 -0.14 -0.47 0.01 -0.03 -0.07 -0.01 -0.05 -0.02 4 5 6 A A A Frequencies -- 107.7864 158.3608 218.3089 Red. masses -- 4.9990 13.1319 5.5492 Frc consts -- 0.0342 0.1940 0.1558 IR Inten -- 3.9392 6.9540 38.8485 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.05 -0.05 0.08 0.02 -0.01 0.06 2 6 -0.13 -0.02 0.16 0.07 -0.05 0.03 0.03 0.05 0.09 3 6 -0.03 -0.08 0.08 0.10 -0.04 -0.05 0.05 0.10 -0.06 4 6 0.06 -0.06 0.06 0.11 -0.03 -0.01 -0.09 0.09 0.07 5 6 0.17 0.01 -0.11 0.11 -0.04 -0.02 -0.06 0.03 -0.03 6 6 0.14 0.07 -0.16 0.09 -0.05 0.04 0.03 -0.02 -0.10 7 1 -0.07 -0.15 -0.02 0.16 -0.04 -0.20 0.17 0.13 -0.37 8 1 -0.11 0.09 0.08 0.00 -0.05 0.16 0.01 -0.05 0.16 9 1 -0.27 -0.04 0.32 0.07 -0.05 0.05 0.03 0.06 0.21 10 6 -0.03 -0.14 0.02 0.11 -0.04 -0.13 0.18 0.13 -0.32 11 6 0.07 -0.10 0.12 0.07 -0.03 0.05 -0.18 0.11 0.22 12 1 0.29 0.02 -0.22 0.12 -0.04 -0.06 -0.09 0.02 -0.07 13 1 0.24 0.12 -0.33 0.08 -0.04 0.04 0.08 -0.08 -0.25 14 1 0.06 -0.16 0.12 0.11 -0.06 0.00 -0.12 0.06 0.13 15 16 -0.03 0.01 -0.06 -0.11 0.14 -0.18 0.01 -0.13 -0.06 16 8 -0.16 -0.04 -0.10 0.12 0.22 -0.12 -0.04 -0.13 0.09 17 8 0.03 0.25 0.04 -0.47 -0.23 0.49 0.04 0.00 0.08 18 1 0.06 -0.17 -0.05 0.17 -0.08 -0.15 0.15 0.08 -0.22 19 1 0.11 -0.09 0.17 0.04 -0.01 0.13 -0.22 0.13 0.33 7 8 9 A A A Frequencies -- 239.2878 291.8221 304.0115 Red. masses -- 3.7029 10.5490 10.8845 Frc consts -- 0.1249 0.5293 0.5927 IR Inten -- 8.2962 42.1474 109.5383 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.15 -0.03 0.01 0.06 0.01 0.02 0.01 2 6 -0.12 0.00 0.18 0.00 0.00 0.01 0.04 0.02 -0.05 3 6 -0.09 0.00 0.13 0.05 -0.02 -0.06 -0.01 0.03 0.03 4 6 -0.08 -0.01 0.12 0.01 -0.02 0.06 -0.04 0.01 -0.02 5 6 -0.12 -0.01 0.19 0.03 0.00 0.01 0.01 0.03 -0.07 6 6 0.03 -0.01 -0.12 0.05 0.02 -0.06 -0.04 0.02 0.04 7 1 0.00 0.00 -0.16 0.11 -0.08 -0.43 0.03 0.15 0.34 8 1 0.13 -0.01 -0.33 -0.10 0.02 0.19 0.02 0.02 0.00 9 1 -0.22 0.00 0.38 -0.04 0.00 0.04 0.10 0.03 -0.16 10 6 0.00 0.00 -0.08 0.09 -0.06 -0.19 -0.05 0.12 0.18 11 6 0.03 -0.02 -0.14 -0.07 0.05 0.06 0.05 -0.07 0.01 12 1 -0.24 -0.01 0.42 0.07 0.00 -0.03 0.05 0.03 -0.16 13 1 0.10 0.00 -0.25 0.12 0.03 -0.18 -0.08 0.00 0.11 14 1 0.06 0.05 -0.14 0.05 0.10 -0.09 -0.14 -0.14 0.24 15 16 0.08 0.04 -0.04 0.08 0.16 0.30 0.25 0.13 -0.20 16 8 0.05 0.03 -0.01 -0.26 0.00 -0.39 -0.47 -0.19 0.20 17 8 0.02 -0.06 0.03 0.00 -0.31 -0.11 -0.01 -0.22 0.09 18 1 0.06 -0.04 -0.11 0.02 -0.23 0.03 -0.02 0.30 -0.02 19 1 0.06 -0.05 -0.28 -0.23 0.06 0.18 0.19 -0.07 -0.04 10 11 12 A A A Frequencies -- 348.0504 419.6493 436.5638 Red. masses -- 2.7380 2.6537 2.5805 Frc consts -- 0.1954 0.2753 0.2898 IR Inten -- 15.6227 4.4569 8.3237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.01 0.07 -0.09 -0.06 -0.08 -0.05 0.15 2 6 -0.03 -0.03 0.00 0.03 0.04 0.07 0.08 0.02 -0.13 3 6 -0.05 -0.01 -0.04 -0.06 0.15 0.03 -0.03 0.07 -0.01 4 6 -0.06 -0.02 -0.02 0.00 0.15 -0.06 -0.08 0.07 0.14 5 6 -0.04 0.01 0.00 -0.04 0.01 -0.08 -0.06 -0.01 0.05 6 6 -0.02 -0.01 -0.03 -0.03 -0.10 0.08 0.07 -0.05 -0.13 7 1 0.21 0.29 0.20 -0.34 -0.14 -0.22 -0.13 -0.04 -0.13 8 1 -0.04 0.00 0.00 0.20 -0.14 -0.22 -0.21 -0.07 0.48 9 1 -0.04 -0.03 0.03 0.12 0.06 0.14 0.23 0.04 -0.29 10 6 0.03 0.24 0.01 -0.11 -0.08 -0.06 -0.08 -0.03 0.02 11 6 0.10 -0.21 0.11 0.13 -0.01 0.09 0.09 -0.01 -0.03 12 1 -0.05 0.01 0.03 -0.13 -0.02 -0.16 -0.08 -0.02 -0.02 13 1 -0.01 -0.01 -0.05 -0.14 -0.16 0.24 0.24 -0.07 -0.47 14 1 0.06 -0.48 0.10 0.04 -0.28 0.13 0.11 -0.07 -0.06 15 16 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 0.00 -0.01 16 8 0.05 0.04 -0.10 -0.01 0.00 -0.03 0.02 0.01 0.00 17 8 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 18 1 -0.14 0.46 0.00 0.06 -0.31 -0.04 -0.08 -0.15 0.11 19 1 0.29 -0.14 0.30 0.36 0.04 0.22 0.20 -0.02 -0.09 13 14 15 A A A Frequencies -- 448.2754 489.4008 558.2164 Red. masses -- 2.8239 4.8024 6.7800 Frc consts -- 0.3343 0.6777 1.2448 IR Inten -- 7.6056 0.5121 1.3804 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.12 0.16 0.08 -0.25 -0.04 -0.13 2 6 0.02 0.02 -0.06 0.13 0.14 0.06 -0.12 0.33 -0.05 3 6 -0.09 -0.02 0.22 0.18 0.02 0.08 0.15 0.05 0.05 4 6 -0.10 -0.03 0.19 -0.15 -0.07 -0.10 0.16 0.02 0.06 5 6 0.07 -0.02 -0.14 -0.18 0.06 -0.07 0.03 -0.35 0.02 6 6 -0.07 0.01 0.08 -0.17 0.08 -0.11 -0.24 -0.08 -0.12 7 1 0.14 0.05 -0.26 -0.03 -0.20 -0.05 0.13 0.00 0.11 8 1 0.11 0.02 -0.24 0.18 0.03 0.17 -0.10 -0.22 -0.05 9 1 0.16 0.01 -0.39 0.03 0.11 0.03 -0.13 0.31 0.00 10 6 0.05 0.04 -0.07 0.14 -0.15 0.09 0.15 0.00 0.09 11 6 -0.03 -0.03 -0.02 -0.08 -0.20 -0.04 0.12 0.08 0.09 12 1 0.30 -0.01 -0.52 -0.11 0.08 0.03 0.01 -0.33 0.05 13 1 -0.08 0.03 0.12 -0.18 -0.08 -0.14 -0.18 0.17 -0.07 14 1 -0.07 0.08 0.05 -0.15 -0.41 0.00 0.14 0.10 0.08 15 16 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 16 8 0.04 0.02 -0.04 0.02 0.02 -0.01 0.00 0.01 -0.01 17 8 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 18 1 0.05 -0.02 -0.01 0.28 -0.36 0.13 0.15 -0.01 0.10 19 1 0.05 -0.09 -0.29 0.11 -0.16 0.07 0.07 0.09 0.12 16 17 18 A A A Frequencies -- 707.5672 712.6976 747.5125 Red. masses -- 1.4232 1.7249 1.1258 Frc consts -- 0.4198 0.5162 0.3706 IR Inten -- 21.3504 0.7185 7.5476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 -0.03 0.00 0.05 0.00 0.00 0.01 2 6 0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.01 0.01 3 6 -0.05 -0.01 0.10 -0.07 -0.01 0.16 0.03 0.00 -0.05 4 6 0.05 -0.01 -0.11 0.07 0.00 -0.13 -0.02 0.01 0.05 5 6 0.01 0.00 0.02 -0.02 0.00 0.03 -0.01 0.00 0.01 6 6 0.03 0.00 -0.04 0.01 0.00 -0.03 -0.01 0.00 0.01 7 1 0.05 0.02 -0.14 -0.10 -0.02 0.15 -0.28 -0.09 0.62 8 1 -0.08 0.01 0.14 0.06 0.01 -0.12 0.05 0.00 -0.09 9 1 0.05 -0.01 -0.12 0.23 -0.01 -0.49 0.04 0.01 -0.08 10 6 0.01 0.01 -0.01 0.02 0.01 -0.05 0.00 -0.04 -0.04 11 6 -0.03 0.02 0.07 0.01 0.01 -0.02 0.00 0.00 0.01 12 1 -0.17 0.00 0.37 -0.04 0.00 0.09 0.05 0.00 -0.10 13 1 -0.02 0.01 0.08 0.10 0.00 -0.21 0.05 -0.01 -0.10 14 1 -0.40 0.08 0.52 0.20 -0.09 -0.27 -0.13 0.04 0.18 15 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 16 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 0.00 0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 -0.03 0.01 0.23 0.07 -0.29 0.29 0.19 -0.47 19 1 0.31 -0.08 -0.43 -0.23 0.11 0.45 0.15 -0.05 -0.24 19 20 21 A A A Frequencies -- 813.7910 822.3799 855.4527 Red. masses -- 1.2855 5.2306 2.8849 Frc consts -- 0.5016 2.0842 1.2439 IR Inten -- 51.6952 5.3849 28.6740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.21 -0.22 -0.12 0.04 0.04 0.02 2 6 -0.04 0.01 0.05 -0.09 0.19 -0.07 0.06 0.14 0.04 3 6 0.03 0.00 -0.05 0.09 0.04 0.07 -0.07 0.11 -0.04 4 6 0.01 0.00 -0.05 -0.11 -0.02 -0.04 -0.01 -0.13 -0.02 5 6 -0.03 0.02 0.06 0.03 0.22 -0.01 0.11 -0.10 0.05 6 6 0.00 -0.01 0.07 0.29 -0.09 0.12 0.05 -0.01 0.02 7 1 0.11 0.01 -0.15 -0.04 -0.06 0.08 -0.56 -0.04 0.05 8 1 0.21 0.00 -0.47 -0.33 -0.12 0.01 0.12 -0.05 0.04 9 1 0.11 0.01 -0.21 0.00 0.21 0.10 0.17 0.16 0.04 10 6 0.01 -0.01 0.03 0.14 -0.01 0.06 -0.11 0.09 -0.04 11 6 -0.02 0.01 0.01 -0.11 -0.10 -0.07 -0.07 -0.12 -0.01 12 1 0.14 0.01 -0.29 -0.14 0.17 0.01 0.18 -0.08 0.14 13 1 0.30 0.00 -0.53 0.19 0.03 0.31 0.08 0.11 0.05 14 1 -0.15 -0.02 0.17 -0.09 -0.25 -0.12 -0.13 0.14 0.11 15 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.03 16 8 0.00 0.01 -0.01 0.00 0.00 0.01 -0.03 0.12 -0.03 17 8 0.01 0.00 0.00 0.00 0.00 0.00 0.07 -0.04 0.02 18 1 -0.15 -0.08 0.24 0.34 -0.16 -0.01 -0.10 -0.18 0.15 19 1 0.09 -0.01 -0.08 -0.08 -0.06 0.07 -0.50 -0.13 0.03 22 23 24 A A A Frequencies -- 893.3380 897.8423 945.4785 Red. masses -- 4.4579 1.6001 1.5382 Frc consts -- 2.0961 0.7600 0.8101 IR Inten -- 84.3413 16.2870 6.3009 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.03 0.00 -0.07 0.03 0.02 -0.01 2 6 0.06 0.12 -0.03 0.04 -0.04 -0.11 0.02 0.10 0.03 3 6 -0.02 0.05 0.00 -0.04 -0.01 0.08 -0.03 -0.02 0.02 4 6 0.04 -0.06 -0.05 0.03 0.00 -0.06 -0.02 0.00 -0.01 5 6 0.06 -0.09 0.07 -0.04 0.00 0.07 0.03 -0.04 0.05 6 6 0.01 0.00 0.07 -0.04 0.00 0.06 0.04 -0.02 0.00 7 1 -0.03 0.09 -0.35 -0.10 -0.02 0.02 0.42 0.05 0.18 8 1 0.08 -0.06 0.08 -0.20 0.03 0.33 0.02 -0.06 0.18 9 1 -0.03 0.13 0.33 -0.31 -0.04 0.53 0.08 0.09 -0.02 10 6 -0.10 0.08 -0.04 0.02 0.01 0.00 -0.05 -0.11 -0.05 11 6 -0.06 -0.11 -0.02 0.00 0.03 0.00 -0.06 0.04 -0.06 12 1 0.25 -0.07 -0.09 0.22 0.00 -0.42 0.10 -0.04 -0.12 13 1 0.21 0.10 -0.26 0.16 0.01 -0.32 0.01 0.03 0.11 14 1 0.05 -0.10 -0.16 -0.08 -0.04 0.08 -0.17 -0.38 0.02 15 16 0.01 0.09 0.05 0.00 -0.02 -0.01 0.00 -0.01 0.00 16 8 0.10 -0.29 0.03 -0.02 0.05 -0.01 -0.01 0.02 0.00 17 8 -0.19 0.09 -0.06 0.04 -0.02 0.01 0.01 -0.01 0.00 18 1 0.14 0.12 -0.31 0.15 -0.07 -0.06 -0.46 0.40 -0.05 19 1 0.05 -0.17 -0.30 0.03 0.06 0.10 0.23 0.12 0.20 25 26 27 A A A Frequencies -- 955.6367 962.5816 985.6938 Red. masses -- 1.5446 1.5123 1.6817 Frc consts -- 0.8311 0.8256 0.9627 IR Inten -- 3.0118 1.4696 3.7766 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 -0.03 0.02 0.07 0.07 0.00 -0.14 2 6 0.04 0.08 -0.03 0.03 -0.02 -0.07 -0.05 -0.01 0.09 3 6 -0.03 -0.01 0.03 0.00 0.00 0.01 0.01 0.00 -0.02 4 6 0.03 -0.01 -0.01 -0.03 0.01 0.04 -0.01 0.00 0.02 5 6 -0.03 0.08 -0.07 0.09 -0.04 -0.10 0.04 -0.01 -0.07 6 6 -0.03 -0.02 0.05 -0.02 0.00 0.07 -0.06 0.00 0.12 7 1 0.31 0.04 0.12 -0.04 -0.01 0.00 -0.06 -0.01 0.02 8 1 0.10 -0.11 -0.01 0.15 0.04 -0.34 -0.30 0.01 0.57 9 1 -0.04 0.08 0.23 -0.20 -0.02 0.32 0.18 -0.01 -0.38 10 6 -0.02 -0.08 -0.03 0.00 0.01 0.00 0.01 0.01 0.00 11 6 0.06 -0.06 0.07 -0.04 0.04 -0.05 -0.01 0.01 -0.01 12 1 -0.21 0.06 0.16 -0.23 -0.03 0.55 -0.13 -0.01 0.27 13 1 0.10 -0.15 -0.28 0.18 0.08 -0.28 0.23 0.02 -0.43 14 1 0.21 0.45 -0.03 -0.08 -0.31 -0.06 -0.01 -0.05 -0.02 15 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 8 -0.01 0.02 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 17 8 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 18 1 -0.26 0.27 -0.07 0.07 -0.01 -0.05 -0.01 -0.05 0.07 19 1 -0.34 -0.14 -0.21 0.20 0.10 0.17 0.04 0.01 0.01 28 29 30 A A A Frequencies -- 1040.5408 1058.0270 1106.3714 Red. masses -- 1.3833 1.2668 1.7929 Frc consts -- 0.8824 0.8355 1.2930 IR Inten -- 122.4920 19.8806 4.0106 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.16 0.02 2 6 0.01 -0.01 -0.02 0.00 0.00 0.00 -0.03 0.06 -0.01 3 6 -0.02 0.00 0.04 0.00 0.00 -0.01 -0.01 -0.04 -0.01 4 6 0.00 0.00 0.00 -0.01 0.00 0.04 -0.02 0.03 -0.01 5 6 -0.01 0.01 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 0.00 6 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.10 -0.13 0.05 7 1 -0.31 -0.08 0.54 0.11 0.02 -0.13 -0.05 0.00 -0.05 8 1 -0.01 0.02 -0.03 0.00 -0.01 0.00 -0.07 0.29 -0.03 9 1 -0.07 -0.02 0.07 0.01 0.00 0.01 -0.53 -0.07 -0.28 10 6 0.08 0.01 -0.09 -0.02 -0.01 0.03 0.00 0.02 0.01 11 6 0.01 0.02 -0.01 0.08 -0.01 -0.09 0.01 -0.01 0.01 12 1 -0.04 0.01 0.01 -0.03 0.01 0.02 -0.49 -0.18 -0.27 13 1 -0.01 -0.02 0.00 -0.01 -0.04 -0.02 0.04 -0.34 0.02 14 1 -0.07 0.02 0.10 -0.43 0.16 0.56 0.02 0.05 0.01 15 16 0.03 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 8 0.03 -0.05 -0.01 0.02 -0.03 -0.02 0.00 0.00 0.00 17 8 -0.07 0.03 -0.02 -0.04 0.02 -0.01 -0.01 0.00 0.00 18 1 -0.43 -0.20 0.55 0.11 0.06 -0.15 0.06 -0.02 -0.02 19 1 -0.06 0.04 0.11 -0.38 0.10 0.47 -0.05 -0.02 -0.02 31 32 33 A A A Frequencies -- 1166.9201 1178.5211 1194.4453 Red. masses -- 1.3701 11.5424 1.0587 Frc consts -- 1.0992 9.4454 0.8900 IR Inten -- 11.9937 266.7692 1.8197 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 -0.07 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 3 6 0.02 0.08 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 4 6 -0.05 0.06 -0.04 0.00 -0.04 -0.01 0.03 -0.03 0.01 5 6 0.01 -0.07 0.01 0.00 0.04 0.00 -0.01 -0.01 -0.01 6 6 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 7 1 0.18 0.01 0.07 -0.03 -0.01 -0.25 0.02 0.01 0.00 8 1 -0.34 0.45 -0.17 0.13 -0.19 0.07 -0.36 0.48 -0.18 9 1 0.29 0.02 0.15 -0.11 -0.02 -0.07 0.24 0.08 0.12 10 6 0.01 -0.05 0.00 -0.01 0.00 0.04 0.00 -0.01 0.00 11 6 0.00 -0.05 0.01 -0.04 0.05 0.06 -0.01 0.00 0.00 12 1 -0.28 -0.13 -0.15 0.18 0.07 0.10 0.27 0.05 0.14 13 1 0.13 0.53 0.07 -0.05 -0.21 -0.02 -0.14 -0.63 -0.08 14 1 0.02 0.05 -0.01 0.19 -0.09 -0.24 0.00 -0.04 -0.01 15 16 0.01 -0.01 0.00 0.29 -0.24 0.07 0.00 0.00 0.00 16 8 0.00 0.01 0.00 -0.11 0.30 0.01 0.00 0.00 0.00 17 8 -0.02 0.01 -0.01 -0.47 0.18 -0.16 0.00 0.00 0.00 18 1 -0.04 0.05 -0.01 0.11 0.12 -0.20 -0.03 0.03 -0.01 19 1 -0.16 -0.07 -0.08 0.18 0.02 -0.14 0.03 0.00 0.01 34 35 36 A A A Frequencies -- 1271.4445 1301.9198 1322.5800 Red. masses -- 1.3234 1.1477 1.2029 Frc consts -- 1.2605 1.1461 1.2397 IR Inten -- 1.0049 27.1096 23.0342 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.04 0.00 0.02 0.02 0.01 2 6 -0.01 0.03 -0.01 -0.03 -0.02 -0.01 0.02 0.04 0.01 3 6 -0.04 -0.10 -0.03 -0.05 0.03 -0.02 -0.03 -0.06 -0.02 4 6 0.06 -0.07 0.04 -0.03 0.04 -0.02 -0.04 -0.03 -0.02 5 6 0.00 0.03 0.00 0.03 -0.03 0.02 -0.04 0.00 -0.02 6 6 -0.01 0.02 0.00 0.01 0.00 0.01 0.01 -0.06 0.01 7 1 -0.05 0.01 0.00 0.57 0.16 0.36 0.10 0.04 0.07 8 1 0.05 -0.05 0.03 0.13 -0.15 0.06 -0.08 0.14 -0.04 9 1 0.60 0.19 0.30 0.06 0.01 0.03 0.07 0.05 0.04 10 6 -0.01 0.03 0.00 -0.03 0.00 -0.01 -0.02 0.02 0.00 11 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 1 -0.57 -0.11 -0.29 0.12 0.00 0.06 0.21 0.05 0.11 13 1 -0.03 -0.08 -0.02 -0.02 -0.16 -0.01 0.08 0.23 0.04 14 1 -0.01 -0.08 -0.01 -0.01 -0.09 -0.01 0.12 0.61 -0.01 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.11 -0.13 0.01 0.33 -0.51 0.10 0.11 -0.16 0.02 19 1 0.10 0.04 0.03 -0.15 -0.04 -0.09 0.52 0.14 0.33 37 38 39 A A A Frequencies -- 1359.6755 1382.1715 1448.0938 Red. masses -- 1.9050 1.9547 6.5206 Frc consts -- 2.0750 2.2001 8.0562 IR Inten -- 7.2001 14.5444 16.7481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.07 -0.02 -0.01 0.14 -0.01 0.00 0.19 0.00 2 6 -0.08 -0.09 -0.04 -0.06 -0.01 -0.03 -0.18 -0.15 -0.09 3 6 0.04 0.09 0.03 -0.04 -0.09 -0.02 0.11 0.35 0.06 4 6 -0.08 0.06 -0.05 -0.07 0.07 -0.03 0.25 -0.28 0.12 5 6 0.10 -0.06 0.05 -0.05 -0.02 -0.03 -0.22 0.06 -0.12 6 6 0.03 0.07 0.01 0.04 -0.14 0.02 0.07 -0.18 0.03 7 1 -0.11 -0.07 -0.09 -0.24 -0.10 -0.15 0.22 0.09 0.10 8 1 0.28 -0.36 0.14 0.14 -0.09 0.07 0.29 -0.25 0.14 9 1 0.21 0.01 0.11 0.45 0.13 0.22 0.07 -0.02 0.04 10 6 0.06 -0.04 0.02 0.08 -0.02 0.04 -0.05 -0.02 -0.03 11 6 -0.04 -0.07 -0.01 0.06 0.05 0.03 -0.05 0.01 -0.02 12 1 -0.13 -0.09 -0.06 0.48 0.10 0.25 0.02 0.05 0.02 13 1 -0.08 -0.42 -0.04 0.09 0.15 0.05 0.15 0.39 0.08 14 1 0.06 0.45 -0.02 0.01 -0.20 0.02 -0.02 -0.12 -0.02 15 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 0.23 -0.02 -0.04 0.17 -0.03 -0.06 0.04 0.00 19 1 0.27 0.03 0.20 -0.29 -0.03 -0.17 0.22 0.02 0.09 40 41 42 A A A Frequencies -- 1572.6693 1651.0542 1658.7767 Red. masses -- 8.3344 9.6258 9.8553 Frc consts -- 12.1451 15.4601 15.9769 IR Inten -- 140.3690 98.5149 18.0580 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.04 0.05 -0.05 0.00 -0.02 0.35 -0.24 0.17 2 6 -0.17 0.03 -0.08 -0.03 -0.02 -0.01 -0.32 0.13 -0.16 3 6 0.31 -0.25 0.13 0.44 -0.10 0.19 -0.21 0.05 -0.09 4 6 0.24 0.39 0.09 -0.37 -0.26 -0.15 -0.06 -0.09 -0.02 5 6 -0.15 -0.09 -0.07 -0.04 -0.08 -0.02 -0.25 -0.26 -0.13 6 6 0.07 0.07 0.03 0.10 0.12 0.05 0.20 0.37 0.10 7 1 -0.14 0.10 0.06 0.00 0.18 0.04 0.00 -0.09 -0.03 8 1 0.09 -0.02 0.04 0.05 -0.10 0.02 0.19 0.03 0.10 9 1 0.21 0.11 0.09 0.11 0.02 0.05 -0.09 0.16 -0.03 10 6 -0.20 0.14 -0.14 -0.32 0.12 -0.15 0.18 -0.06 0.08 11 6 -0.15 -0.25 -0.11 0.25 0.26 0.11 0.08 0.08 0.03 12 1 0.22 0.01 0.10 -0.07 -0.08 -0.02 -0.01 -0.18 0.00 13 1 0.07 0.08 0.03 0.06 -0.09 0.03 0.17 0.10 0.09 14 1 -0.22 0.06 0.05 0.19 -0.07 0.08 0.06 -0.02 0.03 15 16 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 16 8 -0.04 0.05 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.15 -0.18 0.13 -0.15 -0.14 -0.05 0.10 0.07 0.04 19 1 -0.07 -0.18 0.02 -0.08 0.16 -0.08 0.00 0.05 -0.02 43 44 45 A A A Frequencies -- 1734.2648 2707.7582 2709.9199 Red. masses -- 9.6141 1.0962 1.0939 Frc consts -- 17.0369 4.7355 4.7331 IR Inten -- 48.6943 34.7682 63.6620 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 -0.14 0.18 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.39 0.07 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.10 0.02 0.05 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.10 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 0.25 0.17 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.28 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.00 0.02 0.00 0.02 -0.08 0.00 -0.16 0.52 -0.03 8 1 -0.02 0.27 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 9 1 0.04 0.18 0.02 0.00 0.01 0.00 0.01 -0.05 0.01 10 6 -0.02 0.01 -0.01 0.00 0.01 0.01 -0.03 -0.07 -0.04 11 6 0.01 0.02 0.01 -0.05 0.05 -0.05 -0.01 0.01 -0.01 12 1 -0.11 0.14 -0.05 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 -0.09 0.25 -0.04 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.01 -0.01 0.59 -0.08 0.49 0.08 -0.01 0.07 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.02 0.01 0.01 -0.07 -0.06 -0.07 0.49 0.40 0.53 19 1 -0.01 0.02 0.00 0.03 -0.59 0.14 0.00 -0.09 0.02 46 47 48 A A A Frequencies -- 2743.8972 2746.8365 2756.4947 Red. masses -- 1.0704 1.0698 1.0720 Frc consts -- 4.7482 4.7557 4.7993 IR Inten -- 62.5681 50.1989 71.8197 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.04 -0.03 -0.02 -0.02 -0.02 -0.01 2 6 0.01 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.06 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.05 0.00 0.01 -0.05 0.00 0.00 -0.01 0.00 6 6 -0.02 0.01 -0.01 -0.01 -0.01 0.00 0.03 -0.01 0.02 7 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 8 1 -0.35 -0.33 -0.17 0.45 0.43 0.23 0.25 0.23 0.12 9 1 -0.08 0.34 -0.04 0.08 -0.35 0.04 -0.17 0.75 -0.08 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 12 1 -0.12 0.67 -0.06 -0.11 0.62 -0.06 -0.02 0.11 -0.01 13 1 0.32 -0.09 0.16 0.06 -0.02 0.03 -0.40 0.12 -0.20 14 1 -0.04 0.01 -0.03 -0.04 0.01 -0.04 -0.05 0.01 -0.04 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.02 0.01 0.02 -0.02 -0.01 -0.02 0.06 0.06 0.07 19 1 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 -0.08 0.02 49 50 51 A A A Frequencies -- 2761.2224 2765.5642 2776.0000 Red. masses -- 1.0566 1.0746 1.0549 Frc consts -- 4.7463 4.8425 4.7895 IR Inten -- 225.1347 209.5218 111.9359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 2 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 0.00 -0.01 -0.05 0.01 -0.03 -0.01 0.00 0.00 7 1 -0.03 0.11 0.00 0.06 -0.23 0.00 -0.19 0.76 -0.01 8 1 0.13 0.13 0.07 0.22 0.21 0.11 0.08 0.08 0.04 9 1 -0.04 0.19 -0.02 -0.05 0.25 -0.03 -0.04 0.17 -0.02 10 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.04 -0.04 0.03 11 6 -0.03 -0.05 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 12 1 0.01 -0.04 0.00 0.05 -0.30 0.03 0.01 -0.08 0.01 13 1 0.18 -0.05 0.09 0.65 -0.19 0.33 0.11 -0.03 0.05 14 1 0.44 -0.10 0.37 -0.13 0.03 -0.11 -0.10 0.02 -0.09 15 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 -0.03 -0.04 0.09 0.09 0.10 -0.29 -0.28 -0.33 19 1 -0.07 0.69 -0.19 0.02 -0.21 0.06 0.02 -0.17 0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 16 and mass 31.97207 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 897.266602612.316143048.83132 X 0.99981 0.00227 0.01922 Y -0.00237 0.99999 0.00493 Z -0.01921 -0.00498 0.99980 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09653 0.03316 0.02841 Rotational constants (GHZ): 2.01138 0.69086 0.59195 1 imaginary frequencies ignored. Zero-point vibrational energy 346301.0 (Joules/Mol) 82.76792 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.12 138.15 155.08 227.85 314.10 (Kelvin) 344.28 419.87 437.40 500.77 603.78 628.12 644.97 704.14 803.15 1018.03 1025.41 1075.50 1170.86 1183.22 1230.80 1285.31 1291.79 1360.33 1374.95 1384.94 1418.19 1497.10 1522.26 1591.82 1678.94 1695.63 1718.54 1829.32 1873.17 1902.90 1956.27 1988.63 2083.48 2262.72 2375.50 2386.61 2495.22 3895.86 3898.97 3947.85 3952.08 3965.98 3972.78 3979.03 3994.04 Zero-point correction= 0.131899 (Hartree/Particle) Thermal correction to Energy= 0.142126 Thermal correction to Enthalpy= 0.143070 Thermal correction to Gibbs Free Energy= 0.095805 Sum of electronic and zero-point Energies= 0.128171 Sum of electronic and thermal Energies= 0.138398 Sum of electronic and thermal Enthalpies= 0.139342 Sum of electronic and thermal Free Energies= 0.092078 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.185 38.223 99.477 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.348 Vibrational 87.408 32.261 27.865 Vibration 1 0.598 1.970 4.266 Vibration 2 0.603 1.952 3.534 Vibration 3 0.606 1.943 3.308 Vibration 4 0.621 1.893 2.569 Vibration 5 0.646 1.813 1.973 Vibration 6 0.657 1.780 1.808 Vibration 7 0.687 1.689 1.463 Vibration 8 0.695 1.666 1.395 Vibration 9 0.726 1.579 1.175 Vibration 10 0.782 1.428 0.893 Vibration 11 0.797 1.391 0.837 Vibration 12 0.807 1.365 0.801 Vibration 13 0.845 1.274 0.685 Vibration 14 0.914 1.122 0.527 Q Log10(Q) Ln(Q) Total Bot 0.856322D-44 -44.067363 -101.468853 Total V=0 0.399827D+17 16.601872 38.227224 Vib (Bot) 0.104529D-57 -57.980764 -133.505642 Vib (Bot) 1 0.312113D+01 0.494312 1.138195 Vib (Bot) 2 0.213905D+01 0.330221 0.760362 Vib (Bot) 3 0.190105D+01 0.278993 0.642406 Vib (Bot) 4 0.127725D+01 0.106277 0.244713 Vib (Bot) 5 0.906713D+00 -0.042530 -0.097929 Vib (Bot) 6 0.819701D+00 -0.086345 -0.198816 Vib (Bot) 7 0.654655D+00 -0.183987 -0.423647 Vib (Bot) 8 0.624138D+00 -0.204719 -0.471383 Vib (Bot) 9 0.530764D+00 -0.275099 -0.633438 Vib (Bot) 10 0.418532D+00 -0.378272 -0.871003 Vib (Bot) 11 0.397062D+00 -0.401141 -0.923662 Vib (Bot) 12 0.383084D+00 -0.416706 -0.959501 Vib (Bot) 13 0.338971D+00 -0.469837 -1.081841 Vib (Bot) 14 0.278910D+00 -0.554535 -1.276865 Vib (V=0) 0.488058D+03 2.688472 6.190435 Vib (V=0) 1 0.366093D+01 0.563591 1.297716 Vib (V=0) 2 0.269671D+01 0.430834 0.992032 Vib (V=0) 3 0.246570D+01 0.391941 0.902477 Vib (V=0) 4 0.187163D+01 0.272221 0.626812 Vib (V=0) 5 0.153544D+01 0.186232 0.428815 Vib (V=0) 6 0.146016D+01 0.164401 0.378547 Vib (V=0) 7 0.132376D+01 0.121808 0.280473 Vib (V=0) 8 0.129972D+01 0.113849 0.262147 Vib (V=0) 9 0.122918D+01 0.089617 0.206351 Vib (V=0) 10 0.115205D+01 0.061471 0.141543 Vib (V=0) 11 0.113848D+01 0.056326 0.129695 Vib (V=0) 12 0.112988D+01 0.053034 0.122115 Vib (V=0) 13 0.110407D+01 0.042997 0.099004 Vib (V=0) 14 0.107253D+01 0.030410 0.070021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.956944D+06 5.980887 13.771501 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001403 -0.000002028 -0.000000561 2 6 -0.000001851 -0.000000270 0.000001118 3 6 0.000003815 -0.000003000 -0.000003176 4 6 0.000009602 0.000009368 -0.000000237 5 6 -0.000003079 -0.000000795 0.000002804 6 6 0.000000750 0.000002896 -0.000000650 7 1 -0.000000345 -0.000001150 -0.000000873 8 1 -0.000000057 -0.000000003 -0.000000024 9 1 -0.000000028 -0.000000047 -0.000000147 10 6 -0.000006712 -0.000003529 -0.000001116 11 6 -0.000018768 -0.000000638 -0.000014893 12 1 0.000000091 0.000000067 0.000000029 13 1 -0.000000081 -0.000000008 0.000000005 14 1 0.000001377 0.000000211 0.000003427 15 16 0.000002106 0.000012540 0.000004481 16 8 0.000008003 -0.000012769 0.000007366 17 8 0.000000652 0.000000122 0.000000559 18 1 0.000000393 0.000000811 -0.000001220 19 1 0.000002727 -0.000001780 0.000003108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018768 RMS 0.000004934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025451 RMS 0.000005266 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04920 0.00558 0.00717 0.00865 0.01095 Eigenvalues --- 0.01712 0.01973 0.02251 0.02277 0.02339 Eigenvalues --- 0.02621 0.02789 0.03048 0.03308 0.04259 Eigenvalues --- 0.04718 0.06361 0.07158 0.08028 0.08478 Eigenvalues --- 0.10303 0.10760 0.10943 0.11130 0.11242 Eigenvalues --- 0.11381 0.14279 0.14804 0.14990 0.16466 Eigenvalues --- 0.20328 0.24761 0.26095 0.26240 0.26409 Eigenvalues --- 0.26900 0.27405 0.27554 0.27992 0.28044 Eigenvalues --- 0.31121 0.40351 0.41658 0.43522 0.45663 Eigenvalues --- 0.49730 0.64044 0.64520 0.67271 0.71104 Eigenvalues --- 0.96931 Eigenvectors required to have negative eigenvalues: R16 D20 D18 D25 R18 1 0.74601 -0.32284 -0.27505 0.21019 -0.16788 D28 A28 R7 R6 R9 1 0.16630 0.15394 -0.12897 0.11371 -0.11289 Angle between quadratic step and forces= 97.45 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009234 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55918 0.00000 0.00000 -0.00001 -0.00001 2.55917 R2 2.73632 0.00000 0.00000 0.00001 0.00001 2.73633 R3 2.06011 0.00000 0.00000 0.00000 0.00000 2.06011 R4 2.76108 0.00000 0.00000 0.00001 0.00001 2.76110 R5 2.05839 0.00000 0.00000 0.00000 0.00000 2.05839 R6 2.75782 -0.00001 0.00000 0.00002 0.00002 2.75785 R7 2.59244 0.00000 0.00000 -0.00003 -0.00003 2.59240 R8 2.75656 0.00000 0.00000 0.00001 0.00001 2.75657 R9 2.58995 0.00001 0.00000 -0.00002 -0.00002 2.58993 R10 2.55902 0.00000 0.00000 -0.00001 -0.00001 2.55901 R11 2.06101 0.00000 0.00000 0.00000 0.00000 2.06101 R12 2.05540 0.00000 0.00000 0.00000 0.00000 2.05540 R13 2.04581 0.00000 0.00000 0.00000 0.00000 2.04580 R14 2.05050 0.00000 0.00000 -0.00001 -0.00001 2.05049 R15 2.04830 0.00000 0.00000 0.00000 0.00000 2.04830 R16 3.92573 -0.00002 0.00000 0.00030 0.00030 3.92602 R17 2.04805 0.00000 0.00000 0.00000 0.00000 2.04805 R18 2.74755 0.00001 0.00000 -0.00003 -0.00003 2.74753 R19 2.69829 0.00000 0.00000 -0.00002 -0.00002 2.69828 A1 2.10878 0.00000 0.00000 0.00000 0.00000 2.10878 A2 2.12109 0.00000 0.00000 0.00000 0.00000 2.12109 A3 2.05331 0.00000 0.00000 0.00000 0.00000 2.05331 A4 2.12248 0.00000 0.00000 0.00000 0.00000 2.12249 A5 2.11845 0.00000 0.00000 0.00000 0.00000 2.11846 A6 2.04208 0.00000 0.00000 0.00000 0.00000 2.04207 A7 2.05098 0.00000 0.00000 0.00000 0.00000 2.05097 A8 2.10302 0.00001 0.00000 0.00000 0.00000 2.10303 A9 2.12252 -0.00001 0.00000 0.00000 0.00000 2.12252 A10 2.06225 0.00000 0.00000 -0.00001 -0.00001 2.06225 A11 2.11015 -0.00001 0.00000 0.00001 0.00001 2.11016 A12 2.10299 0.00001 0.00000 0.00000 0.00000 2.10299 A13 2.12386 0.00000 0.00000 0.00000 0.00000 2.12387 A14 2.04202 0.00000 0.00000 0.00000 0.00000 2.04202 A15 2.11724 0.00000 0.00000 0.00000 0.00000 2.11725 A16 2.09759 0.00000 0.00000 0.00000 0.00000 2.09759 A17 2.05843 0.00000 0.00000 -0.00001 -0.00001 2.05843 A18 2.12717 0.00000 0.00000 0.00000 0.00000 2.12717 A19 2.12636 0.00000 0.00000 0.00002 0.00002 2.12638 A20 2.14662 0.00000 0.00000 0.00003 0.00003 2.14664 A21 1.94796 0.00000 0.00000 0.00001 0.00001 1.94797 A22 2.16438 0.00000 0.00000 0.00000 0.00000 2.16438 A23 1.67302 -0.00002 0.00000 0.00003 0.00003 1.67305 A24 2.13121 0.00000 0.00000 0.00001 0.00001 2.13122 A25 1.43302 0.00000 0.00000 -0.00013 -0.00013 1.43289 A26 1.97823 0.00000 0.00000 -0.00001 -0.00001 1.97823 A27 1.72891 0.00002 0.00000 0.00012 0.00012 1.72903 A28 2.24692 0.00000 0.00000 0.00005 0.00005 2.24697 A29 2.12826 -0.00003 0.00000 -0.00003 -0.00003 2.12823 D1 0.02013 0.00000 0.00000 -0.00001 -0.00001 0.02013 D2 3.14134 0.00000 0.00000 0.00000 0.00000 3.14134 D3 -3.12233 0.00000 0.00000 0.00000 0.00000 -3.12234 D4 -0.00113 0.00000 0.00000 0.00000 0.00000 -0.00113 D5 -0.00486 0.00000 0.00000 0.00001 0.00001 -0.00484 D6 3.13479 0.00000 0.00000 0.00002 0.00002 3.13481 D7 3.13758 0.00000 0.00000 0.00001 0.00001 3.13759 D8 -0.00596 0.00000 0.00000 0.00002 0.00002 -0.00595 D9 -0.01002 0.00000 0.00000 -0.00003 -0.00003 -0.01004 D10 -3.02976 0.00000 0.00000 -0.00007 -0.00007 -3.02983 D11 -3.13208 0.00000 0.00000 -0.00003 -0.00003 -3.13211 D12 0.13137 0.00000 0.00000 -0.00007 -0.00007 0.13130 D13 -0.01412 0.00000 0.00000 0.00005 0.00005 -0.01407 D14 -3.02251 0.00000 0.00000 0.00003 0.00003 -3.02249 D15 3.00417 0.00000 0.00000 0.00009 0.00009 3.00427 D16 -0.00422 0.00000 0.00000 0.00007 0.00007 -0.00415 D17 -0.03361 0.00000 0.00000 0.00002 0.00002 -0.03359 D18 -2.77208 0.00000 0.00000 -0.00017 -0.00017 -2.77225 D19 -3.04828 0.00000 0.00000 -0.00002 -0.00002 -3.04830 D20 0.49643 0.00000 0.00000 -0.00021 -0.00021 0.49622 D21 0.02958 0.00000 0.00000 -0.00005 -0.00005 0.02953 D22 -3.12318 0.00000 0.00000 -0.00004 -0.00004 -3.12322 D23 3.03854 0.00000 0.00000 -0.00002 -0.00002 3.03852 D24 -0.11422 0.00000 0.00000 -0.00001 -0.00001 -0.11423 D25 -0.39438 0.00000 0.00000 0.00010 0.00010 -0.39428 D26 1.07892 -0.00001 0.00000 -0.00004 -0.00004 1.07889 D27 2.90368 0.00000 0.00000 0.00013 0.00013 2.90380 D28 2.88351 0.00000 0.00000 0.00007 0.00007 2.88359 D29 -1.92637 -0.00001 0.00000 -0.00006 -0.00006 -1.92643 D30 -0.10161 0.00000 0.00000 0.00010 0.00010 -0.10151 D31 -0.02044 0.00000 0.00000 0.00001 0.00001 -0.02043 D32 3.12318 0.00000 0.00000 0.00001 0.00001 3.12319 D33 3.13280 0.00000 0.00000 0.00001 0.00001 3.13280 D34 -0.00677 0.00000 0.00000 0.00000 0.00000 -0.00677 D35 -0.98863 0.00000 0.00000 0.00017 0.00017 -0.98845 D36 1.16864 0.00000 0.00000 0.00016 0.00016 1.16881 D37 3.13247 0.00000 0.00000 0.00013 0.00013 3.13261 D38 -1.82026 0.00000 0.00000 -0.00015 -0.00015 -1.82042 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy= 1.946495D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3543 -DE/DX = 0.0 ! ! R2 R(1,6) 1.448 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0902 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4611 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0893 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4594 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3719 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4587 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3705 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3542 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0906 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0877 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0826 -DE/DX = 0.0 ! ! R14 R(10,18) 1.0851 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0839 -DE/DX = 0.0 ! ! R16 R(11,16) 2.0774 -DE/DX = 0.0 ! ! R17 R(11,19) 1.0838 -DE/DX = 0.0 ! ! R18 R(15,16) 1.4539 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4279 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.8243 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.5295 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.6461 -DE/DX = 0.0 ! ! A4 A(1,2,3) 121.6094 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.3785 -DE/DX = 0.0 ! ! A6 A(3,2,9) 117.0024 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.5123 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.4943 -DE/DX = 0.0 ! ! A9 A(4,3,10) 121.6114 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.1584 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.9028 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.4922 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.6885 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.9992 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.3092 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.1829 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.9394 -DE/DX = 0.0 ! ! A18 A(5,6,13) 121.8776 -DE/DX = 0.0 ! ! A19 A(3,10,7) 121.8315 -DE/DX = 0.0 ! ! A20 A(3,10,18) 122.992 -DE/DX = 0.0 ! ! A21 A(7,10,18) 111.61 -DE/DX = 0.0 ! ! A22 A(4,11,14) 124.0098 -DE/DX = 0.0 ! ! A23 A(4,11,16) 95.857 -DE/DX = 0.0 ! ! A24 A(4,11,19) 122.1093 -DE/DX = 0.0 ! ! A25 A(14,11,16) 82.1059 -DE/DX = 0.0 ! ! A26 A(14,11,19) 113.3445 -DE/DX = 0.0 ! ! A27 A(16,11,19) 99.0591 -DE/DX = 0.0 ! ! A28 A(16,15,17) 128.7391 -DE/DX = 0.0 ! ! A29 A(11,16,15) 121.9403 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 1.1536 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9856 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -178.8965 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0645 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.2783 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.6102 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 179.7699 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.3416 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.574 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -173.5925 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -179.4548 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 7.5267 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.8092 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -173.1773 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 172.1265 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -0.2417 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) -1.9259 -DE/DX = 0.0 ! ! D18 D(2,3,10,18) -158.8287 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -174.6536 -DE/DX = 0.0 ! ! D20 D(4,3,10,18) 28.4436 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 1.6947 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -178.945 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 174.0955 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -6.5443 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) -22.5964 -DE/DX = 0.0 ! ! D26 D(3,4,11,16) 61.8177 -DE/DX = 0.0 ! ! D27 D(3,4,11,19) 166.3684 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) 165.2132 -DE/DX = 0.0 ! ! D29 D(5,4,11,16) -110.3726 -DE/DX = 0.0 ! ! D30 D(5,4,11,19) -5.822 -DE/DX = 0.0 ! ! D31 D(4,5,6,1) -1.1711 -DE/DX = 0.0 ! ! D32 D(4,5,6,13) 178.9449 -DE/DX = 0.0 ! ! D33 D(12,5,6,1) 179.496 -DE/DX = 0.0 ! ! D34 D(12,5,6,13) -0.388 -DE/DX = 0.0 ! ! D35 D(4,11,16,15) -56.6441 -DE/DX = 0.0 ! ! D36 D(14,11,16,15) 66.9583 -DE/DX = 0.0 ! ! D37 D(19,11,16,15) 179.4776 -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 Tue Mar 20 10:06:28 2018.